126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.577971579662
  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      -4.675013     -1.637711      5.657393
  H      -5.078862     -0.807579      5.223392
  H      -4.478112     -1.601696      6.657644
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.615089953932
  N      -3.486541     -3.514874      2.177813
  C      -3.042924     -4.368838      1.080366
  C      -2.677677     -5.748868      1.613930
  N      -3.629823     -6.151232      2.668937
  C      -4.915914     -6.608973      2.099513
  C      -6.027995     -6.427198      3.128441
  N      -5.867737     -5.129867      3.778517
  Mo     -4.043484     -4.419588      3.833690
  N      -2.788536     -5.266099      5.099089
  C      -2.112617     -6.451134      4.572633
  C      -3.041840     -7.151854      3.582854
  H      -1.844937     -7.169978      5.359587
  H      -1.166725     -6.182044      4.070495
  H      -3.864663     -7.602443      4.152154
  H      -2.517073     -7.944797      3.024449
  H      -6.991902     -6.511124      2.601748
  H      -6.002051     -7.250242      3.868493
  H      -5.141889     -5.963284      1.241517
  H      -4.848946     -7.652835      1.751585
  H      -2.153464     -3.966441      0.572329
  H      -3.832461     -4.459073      0.307884
  H      -1.682675     -5.683542      2.071053
  H      -2.642816     -6.492715      0.800902
  C      -3.585784     -1.647006      0.492467
  C      -3.380952     -2.083091      1.950649
  C      -2.045374     -1.488394      2.526262
  C      -0.815718     -2.211028      2.058847
  C      -0.393694     -3.366405      2.727051
  C       0.707850     -4.086987      2.276682
  C       1.434416     -3.667005      1.161959
  C       2.654926     -4.428037      0.694700
  C       3.921400     -3.641443      0.961488
  C       4.701127     -3.149178     -0.086773
  C       5.852066     -2.405770      0.169538
  C       6.236575     -2.143718      1.481512
  C       5.464469     -2.630243      2.535636
  C       4.316441     -3.371696      2.276221
  C       1.029565     -2.499588      0.507476
  C      -0.079253     -1.784109      0.947684
  C      -7.916809     -5.421481      5.182097
  C      -7.095449     -4.521261      4.246268
  C      -7.975800     -3.996267      3.065757
  C      -8.911457     -2.914505      3.519749
  C     -10.249440     -3.182217      3.827589
  C     -11.090985     -2.179272      4.295401
  C     -10.623188     -0.873634      4.472163
  C     -11.549073      0.205074      4.993414
  C     -12.096364     -0.145140      6.360256
  C     -13.457594     -0.386140      6.556106
  C     -13.947179     -0.726928      7.816110
  C     -13.077909     -0.832326      8.898227
  C     -11.716404     -0.595000      8.713232
  C     -11.231385     -0.255451      7.454391
  C      -9.288729     -0.601921      4.162620
  C      -8.447690     -1.606569      3.692344
  C      -3.250313     -6.120128      7.392644
  C      -2.638848     -5.009052      6.519625
  C      -1.190919     -4.618053      6.972046
  C      -0.132474     -5.687453      6.958304
  C      -0.044357     -6.649840      7.972668
  C       0.934750     -7.636484      7.942032
  C       1.872337     -7.688527      6.905760
  C       2.946606     -8.754736      6.898199
  C       3.901380     -8.575842      8.059690
  C       3.967630     -9.510614      9.094756
  C       4.836404     -9.323856     10.168811
  C       5.650398     -8.195778     10.220803
  C       5.590667     -7.255654      9.192859
  C       4.722255     -7.444806      8.122929
  C       1.811969     -6.707536      5.914215
  C       0.829156     -5.722943      5.945039
  H      -4.504807     -2.086072      0.086387
  H      -2.745497     -1.943972     -0.144081
  H      -3.679787     -0.557163      0.451172
  H      -4.185148     -1.608485      2.535664
  H      -2.001513     -0.427759      2.248612
  H      -2.104620     -1.567785      3.620335
  H      -0.959616     -3.704851      3.595544
  H       1.014426     -4.995009      2.796783
  H       2.573807     -4.633106     -0.380963
  H       2.700967     -5.390488      1.222623
  H       4.407720     -3.351495     -1.116888
  H       6.450212     -2.030538     -0.659507
  H       7.135338     -1.563496      1.683237
  H       5.759558     -2.430111      3.564678
  H       3.712949     -3.744623      3.103805
  H       1.592605     -2.148333     -0.356897
  H      -0.379012     -0.878973      0.419753
  H      -7.284594     -5.787955      6.000081
  H      -8.747437     -4.850790      5.609393
  H      -8.328497     -6.285103      4.646900
  H      -6.796440     -3.634883      4.823507
  H      -7.286297     -3.603340      2.304885
  H      -8.543667     -4.827698      2.628274
  H     -10.638480     -4.191642      3.694645
  H     -12.129377     -2.410930      4.530714
  H     -11.000957      1.155338      5.049725
  H     -12.384081      0.339410      4.292174
  H     -14.144928     -0.304287      5.714118
  H     -15.011986     -0.910447      7.951900
  H     -13.458965     -1.097762      9.882890
  H     -11.030518     -0.675723      9.555421
  H     -10.165852     -0.075243      7.312395
  H      -8.904679      0.410939      4.285112
  H      -7.411463     -1.374664      3.441010
  H      -4.277386     -6.310827      7.058029
  H      -2.684364     -7.054848      7.325010
  H      -3.274879     -5.807207      8.441848
  H      -3.233204     -4.103161      6.713369
  H      -0.869416     -3.791971      6.322681
  H      -1.289016     -4.227696      7.994553
  H      -0.743886     -6.619889      8.806731
  H       0.982774     -8.373810      8.743027
  H       3.504678     -8.699749      5.953760
  H       2.480354     -9.747199      6.960457
  H       3.335698    -10.398143      9.060028
  H       4.877141    -10.063326     10.967256
  H       6.330467     -8.049006     11.058114
  H       6.224754     -6.370894      9.226535
  H       4.675582     -6.705146      7.323813
  H       2.548463     -6.710694      5.110247
  H       0.808694     -4.956683      5.171252
  N      -4.452865     -2.765281      4.934948
  N      -4.708900     -1.735113      5.619045
  H      -5.110252     -0.895387      5.186553
  H      -4.522320     -1.705843      6.627759
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.635453929395
  N      -3.482116     -3.504009      2.179405
  C      -3.031467     -4.366448      1.061327
  C      -2.669277     -5.750367      1.587571
  N      -3.641279     -6.156790      2.658312
  C      -4.950689     -6.617843      2.077300
  C      -6.062186     -6.433592      3.111380
  N      -5.894618     -5.118781      3.778390
  Mo     -4.062235     -4.391248      3.853144
  N      -2.799299     -5.274943      5.105883
  C      -2.112377     -6.481294      4.572663
  C      -3.044731     -7.180950      3.581781
  H      -1.847333     -7.201965      5.359752
  H      -1.163455     -6.211349      4.076443
  H      -3.871569     -7.633391      4.149417
  H      -2.524202     -7.973803      3.018101
  H      -7.027502     -6.511962      2.584126
  H      -6.041460     -7.257538      3.850316
  H      -5.174019     -5.968347      1.217656
  H      -4.884428     -7.660860      1.725129
  H      -2.139331     -3.964212      0.557219
  H      -3.820239     -4.445737      0.287663
  H      -1.670739     -5.691813      2.047574
  H      -2.636091     -6.494021      0.773703
  C      -3.567461     -1.633475      0.483999
  C      -3.364125     -2.053208      1.946208
  C      -2.025265     -1.467859      2.525221
  C      -0.789395     -2.200197      2.066434
  C      -0.363478     -3.358582      2.742368
  C       0.742223     -4.087979      2.292727
  C       1.473624     -3.675129      1.170737
  C       2.693377     -4.448703      0.711410
  C       3.978775     -3.679712      0.968968
  C       4.767713     -3.209382     -0.092036
  C       5.939617     -2.479809      0.153725
  C       6.336033     -2.210184      1.468414
  C       5.554733     -2.675193      2.535925
  C       4.386314     -3.402301      2.286493
  C       1.068357     -2.503278      0.508399
  C      -0.045594     -1.779624      0.947782
  C      -7.955379     -5.416225      5.179271
  C      -7.140854     -4.504111      4.250815
  C      -8.013785     -3.970317      3.069133
  C      -8.957865     -2.889402      3.525359
  C     -10.304338     -3.163153      3.823682
  C     -11.156552     -2.160621      4.295272
  C     -10.692685     -0.847524      4.485747
  C     -11.626347      0.229632      5.009448
  C     -12.193023     -0.117214      6.374929
  C     -13.564639     -0.353907      6.554399
  C     -14.076226     -0.692853      7.815286
  C     -13.218144     -0.800435      8.915307
  C     -11.845610     -0.567064      8.747171
  C     -11.339636     -0.229761      7.487635
  C      -9.349727     -0.569870      4.185173
  C      -8.496948     -1.574788      3.711155
  C      -3.273457     -6.140060      7.404382
  C      -2.651643     -5.022874      6.548913
  C      -1.204280     -4.633530      6.997981
  C      -0.129365     -5.694133      6.977386
  C      -0.024823     -6.670018      7.987925
  C       0.973837     -7.647480      7.946241
  C       1.915986     -7.678060      6.902211
  C       3.010185     -8.729867      6.880914
  C       3.978094     -8.559289      8.039707
  C       4.064507     -9.514920      9.064018
  C       4.946803     -9.336545     10.139218
  C       5.754573     -8.195571     10.202621
  C       5.675026     -7.234218      9.184937
  C       4.793315     -7.415520      8.114834
  C       1.837653     -6.683657      5.915058
  C       0.835269     -5.707885      5.957850
  H      -4.493758     -2.070177      0.076510
  H      -2.726068     -1.942189     -0.155633
  H      -3.653958     -0.538717      0.434091
  H      -4.165633     -1.567951      2.525907
  H      -1.977123     -0.405364      2.239570
  H      -2.089708     -1.538170      3.623422
  H      -0.927704     -3.695992      3.617331
  H       1.049686     -4.998614      2.819246
  H       2.610581     -4.663291     -0.366170
  H       2.724366     -5.410934      1.249243
  H       4.464334     -3.418484     -1.124171
  H       6.544146     -2.121956     -0.685713
  H       7.250504     -1.641307      1.662214
  H       5.858702     -2.469382      3.567303
  H       3.776155     -3.757892      3.125275
  H       1.634729     -2.154741     -0.362165
  H      -0.345307     -0.872014      0.412163
  H      -7.321648     -5.788023      6.001343
  H      -8.793612     -4.850504      5.610833
  H      -8.364904     -6.283450      4.636135
  H      -6.847240     -3.619316      4.835381
  H      -7.319729     -3.568966      2.311524
  H      -8.579601     -4.802684      2.619324
  H     -10.691370     -4.178333      3.680070
  H     -12.201229     -2.398995      4.523016
  H     -11.075651      1.182680      5.071466
  H     -12.458188      0.367941      4.299207
  H     -14.242792     -0.269902      5.697712
  H     -15.149070     -0.872820      7.937008
  H     -13.615652     -1.064051      9.900234
  H     -11.167858     -0.649094      9.603224
  H     -10.265236     -0.052967      7.359806
  H      -8.968604      0.449068      4.318036
  H      -7.453612     -1.336026      3.467335
  H      -4.305428     -6.325002      7.064862
  H      -2.710559     -7.082795      7.330960
  H      -3.300289     -5.836929      8.461749
  H      -3.242140     -4.116301      6.750924
  H      -0.886813     -3.797933      6.352187
  H      -1.308076     -4.247944      8.026052
  H      -0.726838     -6.657507      8.828318
  H       1.034365     -8.394544      8.745316
  H       3.561847     -8.655397      5.929484
  H       2.556877     -9.733133      6.933347
  H       3.437216    -10.412505      9.019289
  H       5.002574    -10.092781     10.928728
  H       6.444903     -8.055142     11.040038
  H       6.304063     -6.339226      9.226994
  H       4.731834     -6.658556      7.324377
  H       2.576418     -6.668703      5.105511
  H       0.801949     -4.930058      5.187821
  N      -4.458038     -2.820313      4.902039
  N      -4.723585     -1.777443      5.594336
  H      -5.124652     -0.934788      5.158983
  H      -4.542266     -1.747267      6.607495
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.650842516313
  N      -3.475928     -3.515759      2.220194
  C      -3.023314     -4.369946      1.103941
  C      -2.669873     -5.746928      1.624970
  N      -3.652460     -6.150224      2.683086
  C      -4.957051     -6.604417      2.091892
  C      -6.065121     -6.425944      3.118566
  N      -5.903120     -5.118063      3.789960
  Mo     -4.083398     -4.373884      3.893220
  N      -2.827280     -5.290001      5.119384
  C      -2.136941     -6.487614      4.585259
  C      -3.063366     -7.181023      3.599856
  H      -1.875939     -7.205852      5.375749
  H      -1.185545     -6.210695      4.100765
  H      -3.895089     -7.637192      4.157646
  H      -2.546523     -7.968036      3.026029
  H      -7.029806     -6.497034      2.589834
  H      -6.051250     -7.248841      3.856389
  H      -5.168245     -5.952317      1.230945
  H      -4.883118     -7.644944      1.736391
  H      -2.126814     -3.962617      0.612654
  H      -3.806968     -4.435441      0.326357
  H      -1.676867     -5.700374      2.097369
  H      -2.636131     -6.492602      0.814064
  C      -3.550937     -1.637656      0.542856
  C      -3.351612     -2.060360      2.001803
  C      -2.013288     -1.503774      2.595896
  C      -0.777216     -2.236500      2.133743
  C      -0.354178     -3.405239      2.793543
  C       0.747160     -4.135051      2.331840
  C       1.480865     -3.711665      1.214043
  C       2.696750     -4.486711      0.745188
  C       3.995429     -3.742208      1.009967
  C       4.788869     -3.271458     -0.047605
  C       5.974154     -2.564943      0.203350
  C       6.379795     -2.319728      1.520190
  C       5.594129     -2.785898      2.584639
  C       4.412385     -3.489298      2.329751
  C       1.080155     -2.527668      0.569966
  C      -0.030365     -1.805419      1.020448
  C      -7.960241     -5.417605      5.181053
  C      -7.150171     -4.498581      4.260925
  C      -8.006774     -3.956779      3.076330
  C      -8.954742     -2.875199      3.527271
  C     -10.304860     -3.148472      3.810701
  C     -11.160879     -2.147109      4.277850
  C     -10.698413     -0.834441      4.477502
  C     -11.634813      0.243577      4.994233
  C     -12.224295     -0.092554      6.353066
  C     -13.600433     -0.318498      6.511337
  C     -14.135785     -0.647204      7.765431
  C     -13.296965     -0.754709      8.880431
  C     -11.919775     -0.531376      8.733839
  C     -11.390564     -0.204897      7.480999
  C      -9.351996     -0.557564      4.191036
  C      -8.494590     -1.561658      3.722719
  C      -3.308983     -6.184483      7.397184
  C      -2.694855     -5.048075      6.569182
  C      -1.257770     -4.643155      7.014536
  C      -0.160192     -5.680014      6.970024
  C      -0.028692     -6.677889      7.956003
  C       0.994236     -7.628550      7.887150
  C       1.932867     -7.611754      6.838601
  C       3.055431     -8.632023      6.787375
  C       4.034400     -8.471642      7.938954
  C       4.155452     -9.454167      8.933985
  C       5.047412     -9.287134     10.003500
  C       5.830721     -8.130526     10.090138
  C       5.716987     -7.142217      9.101240
  C       4.825540     -7.312462      8.037343
  C       1.824126     -6.597344      5.874750
  C       0.798798     -5.647092      5.945718
  H      -4.480051     -2.063804      0.128284
  H      -2.710617     -1.946037     -0.100310
  H      -3.629355     -0.540667      0.498650
  H      -4.152423     -1.577534      2.582801
  H      -1.956458     -0.436891      2.324419
  H      -2.085136     -1.582833      3.693788
  H      -0.914119     -3.753417      3.668217
  H       1.052156     -5.054385      2.846164
  H       2.612820     -4.688330     -0.335750
  H       2.714773     -5.458612      1.267610
  H       4.477410     -3.462831     -1.081514
  H       6.581998     -2.206443     -0.634134
  H       7.305063     -1.769054      1.718405
  H       5.905421     -2.599439      3.618112
  H       3.798830     -3.845417      3.166932
  H       1.648416     -2.167452     -0.295483
  H      -0.326082     -0.888306      0.497434
  H      -7.330265     -5.793841      6.005164
  H      -8.802495     -4.856041      5.613672
  H      -8.369521     -6.283582      4.633201
  H      -6.854909     -3.617947      4.850339
  H      -7.307389     -3.553091      2.324022
  H      -8.570315     -4.785658      2.614742
  H     -10.691038     -4.163538      3.658781
  H     -12.208400     -2.386332      4.494935
  H     -11.081212      1.195846      5.058104
  H     -12.458072      0.387632      4.273869
  H     -14.263118     -0.233478      5.641828
  H     -15.212403     -0.818670      7.869854
  H     -13.712821     -1.009901      9.860599
  H     -11.256639     -0.612421      9.602081
  H     -10.312112     -0.036157      7.370688
  H      -8.972731      0.461919      4.330659
  H      -7.448197     -1.321471      3.490121
  H      -4.338450     -6.378177      7.052540
  H      -2.734546     -7.121162      7.314739
  H      -3.343478     -5.899658      8.460890
  H      -3.294930     -4.150216      6.777702
  H      -0.957508     -3.789037      6.383768
  H      -1.368222     -4.272802      8.049002
  H      -0.728190     -6.702927      8.799476
  H       1.077899     -8.391686      8.669773
  H       3.593885     -8.521245      5.830955
  H       2.630182     -9.649392      6.816494
  H       3.547048    -10.364329      8.869465
  H       5.129979    -10.065090     10.769995
  H       6.528953     -7.998784     10.923141
  H       6.327341     -6.234686      9.161064
  H       4.737542     -6.533756      7.269750
  H       2.559544     -6.545027      5.062680
  H       0.743697     -4.850232      5.195268
  N      -4.471618     -2.911987      4.868737
  N      -4.755345     -1.865488      5.559538
  H      -5.152137     -1.029656      5.117144
  H      -4.588747     -1.835563      6.570949
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.654374706874
  N      -3.452995     -3.566348      2.258657
  C      -3.009588     -4.422827      1.151060
  C      -2.684738     -5.802944      1.674087
  N      -3.687471     -6.189359      2.708026
  C      -4.987564     -6.608088      2.102102
  C      -6.097346     -6.417518      3.119669
  N      -5.926669     -5.120269      3.791335
  Mo     -4.106515     -4.392001      3.924886
  N      -2.880440     -5.347422      5.142188
  C      -2.204676     -6.545281      4.613149
  C      -3.134013     -7.226289      3.627871
  H      -1.959413     -7.259433      5.412070
  H      -1.245228     -6.278345      4.140458
  H      -3.979880     -7.668022      4.173948
  H      -2.628699     -8.020817      3.053632
  H      -7.061477     -6.468390      2.588065
  H      -6.103154     -7.239830      3.857824
  H      -5.171415     -5.949957      1.240821
  H      -4.925236     -7.648302      1.742862
  H      -2.103088     -4.022593      0.672248
  H      -3.788380     -4.468723      0.367528
  H      -1.701183     -5.780331      2.163230
  H      -2.654548     -6.551633      0.865476
  C      -3.509456     -1.694430      0.580621
  C      -3.324554     -2.109808      2.041373
  C      -1.995377     -1.560313      2.651056
  C      -0.751281     -2.288676      2.212677
  C      -0.321690     -3.434130      2.902114
  C       0.775964     -4.174438      2.455276
  C       1.504530     -3.779774      1.325012
  C       2.718114     -4.564581      0.872632
  C       4.019606     -3.828082      1.132255
  C       4.819570     -3.379048      0.072702
  C       6.009789     -2.683008      0.318213
  C       6.414296     -2.427646      1.631457
  C       5.622461     -2.872906      2.697870
  C       4.435291     -3.564991      2.448352
  C       1.103017     -2.611130      0.656982
  C      -0.006963     -1.881997      1.090893
  C      -7.986009     -5.397240      5.174037
  C      -7.164128     -4.483707      4.262662
  C      -8.002307     -3.926708      3.076892
  C      -8.949964     -2.844976      3.525420
  C     -10.301621     -3.115049      3.795426
  C     -11.156467     -2.115334      4.262172
  C     -10.692179     -0.806631      4.471042
  C     -11.627068      0.271865      4.982305
  C     -12.229091     -0.058356      6.334448
  C     -13.606053     -0.276170      6.479920
  C     -14.154533     -0.596948      7.728075
  C     -13.328284     -0.703575      8.850199
  C     -11.950528     -0.487097      8.716636
  C     -11.408145     -0.169576      7.469440
  C      -9.344652     -0.532883      4.196139
  C      -8.487632     -1.536006      3.731606
  C      -3.352587     -6.289209      7.396508
  C      -2.771308     -5.119407      6.597073
  C      -1.354481     -4.673779      7.055501
  C      -0.212545     -5.654167      6.949269
  C      -0.045840     -6.717250      7.855510
  C       1.019967     -7.610000      7.727811
  C       1.964330     -7.471181      6.696102
  C       3.136153     -8.425741      6.584730
  C       4.103022     -8.299338      7.747665
  C       4.270522     -9.342157      8.669144
  C       5.151531     -9.209664      9.749821
  C       5.877901     -8.027913      9.921014
  C       5.718417     -6.979785      9.005269
  C       4.837359     -7.115606      7.930413
  C       1.815678     -6.395650      5.809805
  C       0.749785     -5.501133      5.941076
  H      -4.435025     -2.115810      0.159117
  H      -2.666438     -2.004726     -0.054600
  H      -3.582466     -0.598240      0.530164
  H      -4.132174     -1.628683      2.613159
  H      -1.933296     -0.494411      2.379186
  H      -2.083390     -1.629591      3.747221
  H      -0.870195     -3.755844      3.792432
  H       1.084353     -5.077052      2.992864
  H       2.638938     -4.783031     -0.204327
  H       2.727663     -5.529935      1.404877
  H       4.509157     -3.580251     -0.957414
  H       6.622407     -2.341777     -0.520322
  H       7.343317     -1.885954      1.825482
  H       5.933192     -2.679224      3.727983
  H       3.817107     -3.903730      3.286447
  H       1.670374     -2.268249     -0.213517
  H      -0.304719     -0.979530      0.548174
  H      -7.368052     -5.779982      6.001316
  H      -8.826785     -4.831729      5.601629
  H      -8.400688     -6.256491      4.623540
  H      -6.855422     -3.612038      4.856926
  H      -7.296593     -3.521479      2.333318
  H      -8.565014     -4.746125      2.600674
  H     -10.688784     -4.126003      3.634186
  H     -12.203930     -2.352643      4.471291
  H     -11.072055      1.221979      5.046806
  H     -12.443387      0.422066      4.256886
  H     -14.258046     -0.189939      5.605060
  H     -15.231069     -0.761662      7.822258
  H     -13.754141     -0.951460      9.825629
  H     -11.297921     -0.565241      9.590429
  H     -10.330071     -0.006376      7.369641
  H      -8.965525      0.483646      4.341330
  H      -7.441414     -1.296980      3.508037
  H      -4.373669     -6.508348      7.048592
  H      -2.750132     -7.204585      7.300546
  H      -3.396766     -6.029278      8.465000
  H      -3.402328     -4.244952      6.811800
  H      -1.096779     -3.774163      6.473358
  H      -1.473930     -4.359442      8.106857
  H      -0.750771     -6.839572      8.683229
  H       1.134341     -8.421717      8.452798
  H       3.668709     -8.224448      5.641107
  H       2.765336     -9.462455      6.538518
  H       3.707726    -10.271569      8.536588
  H       5.270797    -10.034252     10.457533
  H       6.567600     -7.923084     10.762192
  H       6.284941     -6.053225      9.130640
  H       4.713313     -6.290853      7.221241
  H       2.554728     -6.248154      5.015488
  H       0.668253     -4.651643      5.256428
  N      -4.480787     -2.962511      4.862645
  N      -4.770105     -1.900547      5.546080
  H      -5.144036     -1.069448      5.087575
  H      -4.629154     -1.873211      6.555998
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.656190139219
  N      -3.387716     -3.575587      2.218774
  C      -2.944901     -4.461952      1.143221
  C      -2.644563     -5.831082      1.707017
  N      -3.669501     -6.178924      2.723320
  C      -4.962819     -6.577101      2.107401
  C      -6.077457     -6.354873      3.110903
  N      -5.899430     -5.052958      3.757794
  Mo     -4.077372     -4.336365      3.897750
  N      -2.884692     -5.292957      5.141097
  C      -2.224683     -6.508361      4.650010
  C      -3.155355     -7.199121      3.674682
  H      -1.995843     -7.199827      5.472837
  H      -1.256726     -6.266838      4.181235
  H      -4.016176     -7.610918      4.218952
  H      -2.659392     -8.016912      3.124639
  H      -7.040500     -6.401623      2.577013
  H      -6.098275     -7.163349      3.864053
  H      -5.121366     -5.930328      1.233757
  H      -4.913796     -7.624206      1.765050
  H      -2.028652     -4.079199      0.667971
  H      -3.714963     -4.517264      0.351652
  H      -1.671810     -5.810751      2.214831
  H      -2.609738     -6.601451      0.918648
  C      -3.449555     -1.756689      0.482994
  C      -3.270772     -2.126090      1.956078
  C      -1.948228     -1.561586      2.554515
  C      -0.706779     -2.304370      2.142804
  C      -0.285044     -3.425667      2.870833
  C       0.811072     -4.183013      2.455358
  C       1.543590     -3.830247      1.315221
  C       2.763901     -4.623443      0.901326
  C       4.058579     -3.882030      1.170648
  C       4.876926     -3.452787      0.119050
  C       6.061425     -2.753886      0.373436
  C       6.442242     -2.476610      1.687561
  C       5.632270     -2.902388      2.745990
  C       4.450300     -3.596697      2.487634
  C       1.145374     -2.687972      0.604209
  C       0.036680     -1.942970      1.007136
  C      -7.940711     -5.320338      5.161033
  C      -7.127482     -4.409856      4.239991
  C      -7.976270     -3.855297      3.063247
  C      -8.948921     -2.804752      3.528992
  C     -10.289319     -3.114928      3.803625
  C     -11.164536     -2.148666      4.296920
  C     -10.733207     -0.833945      4.526251
  C     -11.689413      0.207368      5.068967
  C     -12.262082     -0.163170      6.421515
  C     -13.628443     -0.423662      6.581319
  C     -14.149184     -0.780913      7.829375
  C     -13.305711     -0.880882      8.937200
  C     -11.938728     -0.621014      8.789467
  C     -11.423650     -0.267987      7.542140
  C      -9.398029     -0.519115      4.243009
  C      -8.520007     -1.489356      3.754122
  C      -3.380247     -6.168156      7.418244
  C      -2.790453     -5.023917      6.589702
  C      -1.375339     -4.576150      7.045932
  C      -0.242525     -5.564634      6.935823
  C      -0.105410     -6.647339      7.820607
  C       0.944100     -7.555226      7.686727
  C       1.898777     -7.415644      6.667362
  C       3.052866     -8.388439      6.550223
  C       4.018346     -8.291693      7.714718
  C       4.164374     -9.346774      8.623357
  C       5.045765     -9.244092      9.704492
  C       5.794771     -8.080567      9.888682
  C       5.657631     -7.020810      8.985381
  C       4.775504     -7.126550      7.910135
  C       1.777751     -6.323545      5.799825
  C       0.729313     -5.411874      5.938435
  H      -4.373431     -2.187904      0.071913
  H      -2.605545     -2.085135     -0.139047
  H      -3.520184     -0.663406      0.396821
  H      -4.084363     -1.635527      2.510315
  H      -1.880974     -0.503139      2.257416
  H      -2.042915     -1.597347      3.650896
  H      -0.832443     -3.710473      3.772881
  H       1.119012     -5.060460      3.030756
  H       2.705511     -4.865616     -0.171056
  H       2.765001     -5.578265      1.450632
  H       4.585190     -3.672118     -0.911267
  H       6.688410     -2.428080     -0.458794
  H       7.367025     -1.932991      1.888551
  H       5.924774     -2.691874      3.776653
  H       3.817166     -3.918586      3.319129
  H       1.718793     -2.374041     -0.271501
  H      -0.254751     -1.058668      0.434718
  H      -7.318849     -5.693750      5.987599
  H      -8.782097     -4.757342      5.588211
  H      -8.355433     -6.183370      4.619496
  H      -6.807680     -3.539621      4.829380
  H      -7.282864     -3.424762      2.323645
  H      -8.520845     -4.678666      2.575067
  H     -10.650157     -4.131620      3.628000
  H     -12.201177     -2.418091      4.513551
  H     -11.162148      1.171703      5.140834
  H     -12.519025      0.349288      4.358247
  H     -14.293653     -0.341850      5.717865
  H     -15.217670     -0.978750      7.934845
  H     -13.710037     -1.156692      9.912753
  H     -11.273358     -0.692135      9.652382
  H     -10.353860     -0.071501      7.431066
  H      -9.045632      0.503237      4.402967
  H      -7.483939     -1.218562      3.527709
  H      -4.402629     -6.388194      7.079171
  H      -2.786120     -7.089273      7.349421
  H      -3.420551     -5.881272      8.478845
  H      -3.422282     -4.142556      6.770399
  H      -1.116315     -3.676496      6.466250
  H      -1.489404     -4.260148      8.096886
  H      -0.821082     -6.774191      8.636227
  H       1.037554     -8.379852      8.397975
  H       3.590184     -8.190581      5.609361
  H       2.665566     -9.417628      6.491702
  H       3.584616    -10.262248      8.479383
  H       5.148289    -10.077953     10.401725
  H       6.485208     -7.999102     10.730031
  H       6.242987     -6.109066      9.120301
  H       4.668934     -6.292925      7.210974
  H       2.524887     -6.176446      5.014737
  H       0.670192     -4.551486      5.268220
  N      -4.448102     -2.864381      4.798243
  N      -4.738332     -1.775390      5.446605
  H      -5.089219     -0.957370      4.952713
  H      -4.631980     -1.731011      6.457878
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.657034352461
  N      -3.318945     -3.558194      2.192295
  C      -2.893943     -4.462178      1.129214
  C      -2.621245     -5.829129      1.712262
  N      -3.657538     -6.148169      2.721911
  C      -4.954243     -6.516303      2.105526
  C      -6.065731     -6.265642      3.105352
  N      -5.866763     -4.963291      3.737393
  Mo     -4.036866     -4.269106      3.878421
  N      -2.878670     -5.248741      5.131740
  C      -2.236933     -6.479112      4.663051
  C      -3.173545     -7.164200      3.689081
  H      -2.022517     -7.159395      5.498679
  H      -1.261648     -6.259803      4.198684
  H      -4.044936     -7.552441      4.232166
  H      -2.691316     -7.999571      3.152315
  H      -7.031177     -6.299873      2.574329
  H      -6.100450     -7.067437      3.865636
  H      -5.094824     -5.871320      1.228370
  H      -4.929722     -7.566284      1.767146
  H      -1.970703     -4.097629      0.652460
  H      -3.663220     -4.512136      0.336230
  H      -1.651823     -5.818599      2.225240
  H      -2.593057     -6.610042      0.933313
  C      -3.386855     -1.769026      0.422364
  C      -3.202112     -2.112864      1.900535
  C      -1.873486     -1.551516      2.482900
  C      -0.645424     -2.316186      2.076121
  C      -0.239002     -3.432131      2.819018
  C       0.845484     -4.209900      2.414006
  C       1.577432     -3.886373      1.265655
  C       2.790015     -4.696043      0.863972
  C       4.089992     -3.974686      1.156827
  C       4.928688     -3.549796      0.120572
  C       6.118939     -2.871213      0.396674
  C       6.485239     -2.609892      1.717298
  C       5.654682     -3.030692      2.760400
  C       4.466976     -3.704960      2.480483
  C       1.190133     -2.753548      0.535597
  C       0.094703     -1.986533      0.929853
  C      -7.886479     -5.210911      5.174504
  C      -7.081935     -4.308667      4.237391
  C      -7.943633     -3.756417      3.070821
  C      -8.950814     -2.747318      3.553420
  C     -10.279663     -3.107834      3.818897
  C     -11.187392     -2.182304      4.328548
  C     -10.801386     -0.859283      4.584149
  C     -11.792575      0.137010      5.145502
  C     -12.346224     -0.277240      6.492227
  C     -13.700013     -0.594490      6.650532
  C     -14.202327     -0.991702      7.892937
  C     -13.353014     -1.075321      8.996636
  C     -11.998742     -0.759324      8.850356
  C     -11.501686     -0.366511      7.608507
  C      -9.477972     -0.494120      4.310041
  C      -8.567380     -1.423699      3.804688
  C      -3.413408     -6.077241      7.421092
  C      -2.801108     -4.955785      6.577825
  C      -1.387913     -4.511292      7.045443
  C      -0.259898     -5.504801      6.934255
  C      -0.141590     -6.599672      7.805747
  C       0.898819     -7.516175      7.669667
  C       1.864528     -7.372679      6.662860
  C       3.010027     -8.354106      6.545960
  C       3.970326     -8.271014      7.714502
  C       4.103160     -9.332462      8.616618
  C       4.979789     -9.244297      9.701582
  C       5.737024     -8.088887      9.896600
  C       5.612655     -7.022735      9.000478
  C       4.735324     -7.113994      7.920926
  C       1.764110     -6.267604      5.810805
  C       0.723536     -5.347892      5.950066
  H      -4.320018     -2.193153      0.026893
  H      -2.552849     -2.119550     -0.199906
  H      -3.442138     -0.677108      0.315039
  H      -4.012080     -1.612602      2.450061
  H      -1.792951     -0.496748      2.175888
  H      -1.964377     -1.569884      3.579739
  H      -0.788702     -3.697558      3.724951
  H       1.143839     -5.078781      3.005737
  H       2.743947     -4.932566     -0.209900
  H       2.771424     -5.654628      1.405933
  H       4.648199     -3.757213     -0.914713
  H       6.761873     -2.548635     -0.423887
  H       7.414733     -2.082109      1.935237
  H       5.935940     -2.832665      3.796094
  H       3.817541     -4.022266      3.300236
  H       1.763667     -2.462163     -0.347215
  H      -0.185769     -1.107996      0.344249
  H      -7.256937     -5.576251      5.998091
  H      -8.723931     -4.645903      5.605254
  H      -8.307765     -6.077712      4.645667
  H      -6.745969     -3.439430      4.818321
  H      -7.262807     -3.291528      2.340907
  H      -8.461346     -4.585163      2.563481
  H     -10.605592     -4.131819      3.621996
  H     -12.214060     -2.491077      4.537510
  H     -11.302139      1.119261      5.230663
  H     -12.628688      0.261730      4.439555
  H     -14.369761     -0.525420      5.790208
  H     -15.261287     -1.233599      7.997303
  H     -13.743142     -1.382285      9.968081
  H     -11.329254     -0.816869      9.710416
  H     -10.441435     -0.126073      7.498597
  H      -9.161094      0.535879      4.490159
  H      -7.541404     -1.113086      3.587395
  H      -4.438119     -6.285132      7.082836
  H      -2.836540     -7.009360      7.373316
  H      -3.452853     -5.772874      8.476397
  H      -3.431624     -4.068563      6.728704
  H      -1.124316     -3.608701      6.473279
  H      -1.502118     -4.198140      8.097045
  H      -0.863287     -6.728987      8.614307
  H       0.977426     -8.349794      8.371386
  H       3.552555     -8.159119      5.607684
  H       2.615454     -9.379806      6.480362
  H       3.516669    -10.241523      8.463838
  H       5.072082    -10.083060     10.393531
  H       6.423760     -8.018433     10.741285
  H       6.204776     -6.117318      9.143918
  H       4.638435     -6.275255      7.227516
  H       2.519660     -6.118049      5.034974
  H       0.678771     -4.482071      5.287246
  N      -4.386413     -2.769496      4.757552
  N      -4.666385     -1.662380      5.382740
  H      -4.995316     -0.850916      4.863984
  H      -4.601979     -1.617328      6.397295
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.657347645589
  N      -3.282289     -3.566616      2.202016
  C      -2.874325     -4.484966      1.144478
  C      -2.625368     -5.851720      1.739950
  N      -3.666490     -6.148604      2.750872
  C      -4.970124     -6.497521      2.139961
  C      -6.078504     -6.219834      3.137571
  N      -5.860976     -4.912528      3.753220
  Mo     -4.023104     -4.237662      3.892733
  N      -2.893988     -5.236304      5.154956
  C      -2.257331     -6.474953      4.702343
  C      -3.196393     -7.160025      3.729121
  H      -2.049041     -7.146938      5.546250
  H      -1.278529     -6.266104      4.239815
  H      -4.072173     -7.534891      4.274270
  H      -2.721409     -8.006829      3.203531
  H      -7.045142     -6.247870      2.608223
  H      -6.123605     -7.013490      3.906256
  H      -5.101025     -5.855914      1.258919
  H      -4.968093     -7.549750      1.806391
  H      -1.945389     -4.138193      0.665458
  H      -3.643585     -4.527851      0.351023
  H      -1.655878     -5.848102      2.253264
  H      -2.604154     -6.639379      0.967245
  C      -3.334995     -1.797966      0.407122
  C      -3.152966     -2.124042      1.889555
  C      -1.818268     -1.570075      2.467652
  C      -0.597648     -2.355234      2.076951
  C      -0.205800     -3.461186      2.843031
  C       0.872713     -4.257336      2.458866
  C       1.612400     -3.962785      1.307576
  C       2.821452     -4.787755      0.927590
  C       4.123388     -4.086197      1.259443
  C       4.991474     -3.660471      0.247890
  C       6.183743     -3.001119      0.559353
  C       6.522733     -2.759827      1.891074
  C       5.662650     -3.181090      2.909662
  C       4.473061     -3.836466      2.594511
  C       1.238413     -2.841539      0.553138
  C       0.149797     -2.054972      0.927828
  C      -7.868363     -5.124927      5.218170
  C      -7.066766     -4.242070      4.259476
  C      -7.932668     -3.698026      3.092943
  C      -8.962501     -2.710415      3.572283
  C     -10.288850     -3.094129      3.818074
  C     -11.217929     -2.186728      4.321866
  C     -10.856384     -0.859576      4.592282
  C     -11.870235      0.115595      5.149960
  C     -12.424264     -0.316949      6.490784
  C     -13.771240     -0.667694      6.637487
  C     -14.272995     -1.082686      7.874243
  C     -13.430085     -1.150947      8.983959
  C     -12.082763     -0.802147      8.849206
  C     -11.586041     -0.391412      7.612895
  C      -9.535479     -0.471755      4.338579
  C      -8.603917     -1.382896      3.838011
  C      -3.442020     -6.047271      7.450285
  C      -2.830369     -4.930605      6.599811
  C      -1.421009     -4.474771      7.067206
  C      -0.282046     -5.450175      6.914602
  C      -0.140349     -6.567613      7.753808
  C       0.905400     -7.470824      7.576206
  C       1.855259     -7.289766      6.560386
  C       3.007448     -8.256894      6.400089
  C       3.988373     -8.188108      7.552451
  C       4.149080     -9.268351      8.427552
  C       5.043612     -9.194924      9.498829
  C       5.790882     -8.035331      9.707438
  C       5.638297     -6.950351      8.838854
  C       4.743297     -7.027025      7.772557
  C       1.732826     -6.161679      5.742169
  C       0.685079     -5.256565      5.920654
  H      -4.278939     -2.207102      0.021127
  H      -2.510774     -2.174575     -0.212970
  H      -3.367324     -0.706728      0.284067
  H      -3.959350     -1.610516      2.431179
  H      -1.722095     -0.519146      2.151747
  H      -1.913094     -1.573911      3.564463
  H      -0.764926     -3.707331      3.748576
  H       1.157624     -5.117682      3.069780
  H       2.798489     -5.014019     -0.149168
  H       2.778416     -5.751470      1.459286
  H       4.732261     -3.852296     -0.796062
  H       6.849702     -2.677572     -0.242469
  H       7.453914     -2.247012      2.136611
  H       5.922479     -2.998698      3.953966
  H       3.800795     -4.154289      3.395615
  H       1.816590     -2.574682     -0.334624
  H      -0.119179     -1.185425      0.323441
  H      -7.232577     -5.480126      6.041730
  H      -8.699072     -4.549706      5.648004
  H      -8.299802     -5.997782      4.707615
  H      -6.716134     -3.368498      4.824892
  H      -7.254569     -3.215204      2.371958
  H      -8.429195     -4.532350      2.573426
  H     -10.596369     -4.121749      3.609507
  H     -12.242354     -2.513472      4.514783
  H     -11.399850      1.107056      5.242784
  H     -12.703680      0.228311      4.438639
  H     -14.435970     -0.611096      5.772190
  H     -15.326696     -1.350670      7.969504
  H     -13.819902     -1.471843      9.951204
  H     -11.418322     -0.847855      9.714087
  H     -10.530887     -0.125221      7.512134
  H      -9.236692      0.561615      4.530898
  H      -7.579782     -1.054117      3.638967
  H      -4.468750     -6.254215      7.116832
  H      -2.868868     -6.982227      7.407862
  H      -3.477566     -5.736638      8.504005
  H      -3.469630     -4.047900      6.736495
  H      -1.178078     -3.554936      6.513457
  H      -1.524302     -4.187120      8.127112
  H      -0.846923     -6.725816      8.570610
  H       1.000908     -8.323775      8.252383
  H       3.529888     -8.038481      5.455407
  H       2.621982     -9.285170      6.320715
  H       3.569855    -10.180394      8.264113
  H       5.157476    -10.048190     10.169779
  H       6.491506     -7.975937     10.541716
  H       6.222245     -6.041241      8.993279
  H       4.623990     -6.173421      7.100920
  H       2.474908     -5.983680      4.959233
  H       0.620831     -4.376261      5.278014
  N      -4.354521     -2.716080      4.754860
  N      -4.625681     -1.596504      5.359931
  H      -4.941760     -0.792588      4.820724
  H      -4.622717     -1.557143      6.377342
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.657652823738
  N      -3.250760     -3.560350      2.148924
  C      -2.858363     -4.489351      1.091468
  C      -2.609907     -5.854576      1.696339
  N      -3.641394     -6.141098      2.721851
  C      -4.957525     -6.481983      2.131671
  C      -6.052696     -6.189620      3.142506
  N      -5.820419     -4.876046      3.744372
  Mo     -3.978454     -4.201068      3.856867
  N      -2.854470     -5.211334      5.114286
  C      -2.219937     -6.457071      4.672010
  C      -3.165620     -7.146626      3.705163
  H      -2.007679     -7.121009      5.521158
  H      -1.242847     -6.252712      4.203470
  H      -4.037697     -7.515428      4.260599
  H      -2.696434     -8.000241      3.185618
  H      -7.026295     -6.219788      2.626489
  H      -6.090567     -6.977511      3.917770
  H      -5.096486     -5.841850      1.250558
  H      -4.973947     -7.534770      1.799894
  H      -1.933951     -4.149204      0.599408
  H      -3.635921     -4.535230      0.306568
  H      -1.634047     -5.846402      2.198552
  H      -2.595709     -6.647858      0.929276
  C      -3.360961     -1.814221      0.325219
  C      -3.150892     -2.117458      1.808566
  C      -1.816706     -1.532797      2.357947
  C      -0.594032     -2.311925      1.958869
  C      -0.173855     -3.402010      2.733638
  C       0.909167     -4.189444      2.341220
  C       1.623502     -3.901204      1.172337
  C       2.837576     -4.713245      0.781342
  C       4.133674     -4.008872      1.133231
  C       5.000923     -3.553707      0.133416
  C       6.187940     -2.892877      0.462418
  C       6.522666     -2.679387      1.800274
  C       5.663428     -3.129851      2.807264
  C       4.479052     -3.786850      2.474609
  C       1.220199     -2.796943      0.408622
  C       0.128645     -2.018479      0.792426
  C      -7.795247     -5.073114      5.261793
  C      -7.017537     -4.201913      4.273000
  C      -7.905759     -3.670179      3.118538
  C      -8.950606     -2.702763      3.606482
  C     -10.272002     -3.105914      3.850422
  C     -11.213313     -2.213420      4.359043
  C     -10.869342     -0.882718      4.637629
  C     -11.895412      0.074288      5.204568
  C     -12.430360     -0.373583      6.548386
  C     -13.768086     -0.756099      6.703656
  C     -14.251218     -1.186632      7.942797
  C     -13.398723     -1.238970      9.046444
  C     -12.060560     -0.858917      8.903047
  C     -11.582302     -0.432483      7.664335
  C      -9.553618     -0.476151      4.386444
  C      -8.610200     -1.372013      3.879912
  C      -3.441692     -5.993460      7.411613
  C      -2.802386     -4.893318      6.559823
  C      -1.394012     -4.457108      7.048492
  C      -0.275854     -5.461913      6.938427
  C      -0.186274     -6.568720      7.799415
  C       0.837807     -7.503776      7.663607
  C       1.820023     -7.364245      6.671737
  C       2.948910     -8.364823      6.558247
  C       3.905642     -8.292964      7.731101
  C       4.019336     -9.357151      8.633479
  C       4.890349     -9.281413      9.724095
  C       5.660989     -8.135441      9.925145
  C       5.555202     -7.066638      9.029696
  C       4.683526     -7.145485      7.943902
  C       1.750631     -6.245658      5.834264
  C       0.721764     -5.310677      5.968289
  H      -4.310491     -2.232695     -0.036837
  H      -2.546742     -2.195974     -0.304847
  H      -3.400826     -0.724919      0.187488
  H      -3.959525     -1.611162      2.352964
  H      -1.735765     -0.484932      2.028241
  H      -1.895983     -1.521740      3.456082
  H      -0.717550     -3.646976      3.648594
  H       1.214819     -5.037062      2.959457
  H       2.820558     -4.917815     -0.299697
  H       2.800475     -5.687751      1.293702
  H       4.745093     -3.723592     -0.915284
  H       6.853094     -2.546179     -0.330526
  H       7.449706     -2.165514      2.059428
  H       5.919841     -2.969295      3.856138
  H       3.807962     -4.127880      3.267256
  H       1.775383     -2.538066     -0.496206
  H      -0.163372     -1.162534      0.179184
  H      -7.138182     -5.416486      6.073955
  H      -8.616378     -4.494328      5.704624
  H      -8.237857     -5.953515      4.773775
  H      -6.652980     -3.321773      4.819076
  H      -7.240661     -3.169890      2.397024
  H      -8.386764     -4.511197      2.595095
  H     -10.566367     -4.136604      3.636899
  H     -12.233366     -2.555001      4.550084
  H     -11.441293      1.073362      5.297308
  H     -12.736230      0.175091      4.500034
  H     -14.440107     -0.712570      5.843080
  H     -15.297853     -1.479287      8.044705
  H     -13.774006     -1.571945     10.015497
  H     -11.388712     -0.892613      9.762908
  H     -10.534123     -0.141843      7.556963
  H      -9.267393      0.559612      4.585687
  H      -7.589919     -1.028258      3.685695
  H      -4.470876     -6.180254      7.073076
  H      -2.889687     -6.942088      7.379316
  H      -3.477327     -5.675402      8.463213
  H      -3.433877     -4.002736      6.677321
  H      -1.120466     -3.551546      6.485302
  H      -1.510605     -4.151388      8.101723
  H      -0.917451     -6.694220      8.600407
  H       0.890026     -8.349449      8.353673
  H       3.497228     -8.184106      5.620163
  H       2.537909     -9.384357      6.495676
  H       3.421244    -10.258249      8.476497
  H       4.967391    -10.121842     10.416356
  H       6.343258     -8.074009     10.774518
  H       6.157252     -6.168291      9.178421
  H       4.600529     -6.304233      7.251296
  H       2.518607     -6.099384      5.069897
  H       0.696990     -4.442384      5.307040
  N      -4.293859     -2.669068      4.705557
  N      -4.558974     -1.541625      5.296096
  H      -4.882931     -0.749716      4.743373
  H      -4.591700     -1.504560      6.313385
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.657956642062
  N      -3.263861     -3.526147      2.164274
  C      -2.862173     -4.441663      1.097122
  C      -2.608214     -5.812194      1.686052
  N      -3.639673     -6.115733      2.707128
  C      -4.952996     -6.462504      2.111278
  C      -6.051928     -6.186288      3.122375
  N      -5.831413     -4.875303      3.736794
  Mo     -3.993409     -4.190015      3.863088
  N      -2.866752     -5.208507      5.112582
  C      -2.218087     -6.442060      4.653799
  C      -3.155575     -7.129640      3.678003
  H      -2.001348     -7.115601      5.493965
  H      -1.243122     -6.220914      4.188954
  H      -4.025327     -7.514089      4.227216
  H      -2.676356     -7.971430      3.148824
  H      -7.023396     -6.220162      2.602762
  H      -6.085398     -6.979969      3.891678
  H      -5.095574     -5.815376      1.235392
  H      -4.960844     -7.512311      1.770874
  H      -1.935991     -4.092899      0.614442
  H      -3.635801     -4.480336      0.308226
  H      -1.633997     -5.804353      2.192198
  H      -2.587717     -6.596208      0.910035
  C      -3.341222     -1.749974      0.370309
  C      -3.140817     -2.079488      1.849350
  C      -1.797460     -1.529917      2.410938
  C      -0.588424     -2.325237      2.000988
  C      -0.198105     -3.442738      2.752264
  C       0.867101     -4.247523      2.346879
  C       1.595392     -3.949543      1.188574
  C       2.791509     -4.782338      0.784496
  C       4.103915     -4.125079      1.167771
  C       4.989910     -3.661349      0.188252
  C       6.192160     -3.043458      0.545434
  C       6.523632     -2.882403      1.891668
  C       5.645894     -3.342401      2.878595
  C       4.446405     -3.956250      2.517816
  C       1.222195     -2.818559      0.448110
  C       0.146559     -2.023175      0.844208
  C      -7.815992     -5.099285      5.235769
  C      -7.036319     -4.212917      4.263485
  C      -7.919204     -3.671004      3.109516
  C      -8.961338     -2.702034      3.600416
  C     -10.285937     -3.099370      3.836874
  C     -11.224228     -2.204547      4.347823
  C     -10.873952     -0.877218      4.635975
  C     -11.897093      0.082544      5.204614
  C     -12.438470     -0.368114      6.545335
  C     -13.778244     -0.746520      6.694364
  C     -14.267563     -1.179836      7.930432
  C     -13.419255     -1.238846      9.037273
  C     -12.079122     -0.862307      8.900213
  C     -11.594731     -0.433333      7.664516
  C      -9.554819     -0.476384      4.392506
  C      -8.614306     -1.374699      3.884032
  C      -3.446218     -6.046639      7.391402
  C      -2.823357     -4.918432      6.564352
  C      -1.423070     -4.466243      7.061738
  C      -0.283792     -5.445576      6.933969
  C      -0.166043     -6.561921      7.779457
  C       0.879122     -7.471270      7.627744
  C       1.854718     -7.295681      6.634497
  C       3.006363     -8.268301      6.503918
  C       3.965077     -8.191433      7.675406
  C       4.106911     -9.266139      8.561508
  C       4.979277     -9.185856      9.651099
  C       5.723253     -8.024795      9.867211
  C       5.589621     -6.945555      8.987676
  C       4.716550     -7.029012      7.903087
  C       1.756688     -6.167714      5.812220
  C       0.707650     -5.257869      5.963124
  H      -4.297658     -2.145023     -0.000412
  H      -2.532913     -2.137882     -0.264055
  H      -3.360215     -0.657891      0.250119
  H      -3.941337     -1.566779      2.400481
  H      -1.697506     -0.478861      2.097176
  H      -1.878104     -1.537273      3.509123
  H      -0.751592     -3.694303      3.659854
  H       1.147303     -5.117436      2.946590
  H       2.779024     -4.952994     -0.302539
  H       2.723020     -5.770293      1.267024
  H       4.736664     -3.790221     -0.867097
  H       6.871768     -2.689350     -0.232070
  H       7.462447     -2.402223      2.172829
  H       5.899484     -3.222929      3.933800
  H       3.761543     -4.305409      3.295220
  H       1.788181     -2.552771     -0.448164
  H      -0.122840     -1.147465      0.248449
  H      -7.161782     -5.452877      6.046019
  H      -8.640598     -4.527708      5.682389
  H      -8.254129     -5.974225      4.733253
  H      -6.680298     -3.336810      4.821847
  H      -7.249556     -3.168050      2.393711
  H      -8.401149     -4.507340      2.579330
  H     -10.585111     -4.127370      3.616537
  H     -12.247063     -2.541380      4.533133
  H     -11.437555      1.078600      5.303436
  H     -12.735560      0.190232      4.498247
  H     -14.447122     -0.697498      5.831379
  H     -15.315770     -1.469115      8.027518
  H     -13.799400     -1.573795     10.003937
  H     -11.410480     -0.901106      9.762582
  H     -10.545037     -0.145592      7.562052
  H      -9.263546      0.556778      4.598745
  H      -7.591441     -1.035331      3.694440
  H      -4.471393     -6.243675      7.046035
  H      -2.877983     -6.984835      7.339149
  H      -3.489516     -5.751411      8.449565
  H      -3.468681     -4.040220      6.700680
  H      -1.166537     -3.545710      6.514785
  H      -1.546963     -4.182329      8.120344
  H      -0.892204     -6.715339      8.580483
  H       0.953138     -8.325091      8.305964
  H       3.547620     -8.060940      5.567211
  H       2.618293     -9.295989      6.428323
  H       3.529969    -10.179032      8.392636
  H       5.078471    -10.034568     10.330587
  H       6.406630     -7.959820     10.715650
  H       6.170773     -6.035319      9.148074
  H       4.611787     -6.179718      7.223023
  H       2.519299     -5.992837      5.048171
  H       0.662386     -4.379549      5.315738
  N      -4.322334     -2.674478      4.726121
  N      -4.597261     -1.556053      5.330051
  H      -4.951631     -0.770290      4.787086
  H      -4.681365     -1.545665      6.345073
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.658235718729
  N      -3.284742     -3.529150      2.175835
  C      -2.883962     -4.438468      1.100648
  C      -2.630540     -5.813980      1.675742
  N      -3.659325     -6.124351      2.698070
  C      -4.972268     -6.475824      2.100861
  C      -6.071112     -6.205332      3.112703
  N      -5.856270     -4.894297      3.732116
  Mo     -4.017946     -4.207865      3.868575
  N      -2.894477     -5.236954      5.114417
  C      -2.236056     -6.461436      4.640163
  C      -3.168088     -7.146327      3.657425
  H      -2.016827     -7.144511      5.471512
  H      -1.263431     -6.227631      4.177586
  H      -4.035979     -7.542911      4.201655
  H      -2.681005     -7.977706      3.119674
  H      -7.041175     -6.242288      2.590820
  H      -6.101281     -6.999382      3.881326
  H      -5.117778     -5.825831      1.227074
  H      -4.976142     -7.524482      1.758509
  H      -1.956270     -4.089643      0.621485
  H      -3.658660     -4.467478      0.312733
  H      -1.656136     -5.811556      2.181461
  H      -2.613012     -6.590674      0.892843
  C      -3.331843     -1.740981      0.398148
  C      -3.139419     -2.081799      1.875730
  C      -1.792430     -1.545419      2.444932
  C      -0.580892     -2.338626      2.035303
  C      -0.180381     -3.448648      2.792459
  C       0.884196     -4.253289      2.385562
  C       1.605581     -3.960221      1.221362
  C       2.799426     -4.795305      0.814317
  C       4.115283     -4.150502      1.208693
  C       5.003068     -3.675824      0.235951
  C       6.208338     -3.068574      0.601833
  C       6.541084     -2.929278      1.950327
  C       5.661610     -3.400706      2.930550
  C       4.459263     -4.003903      2.560984
  C       1.226622     -2.832802      0.477871
  C       0.149893     -2.038543      0.875168
  C      -7.852835     -5.130818      5.209824
  C      -7.066642     -4.236756      4.251763
  C      -7.942393     -3.686649      3.095958
  C      -8.973273     -2.706064      3.587285
  C     -10.302029     -3.087316      3.825715
  C     -11.228586     -2.180841      4.338071
  C     -10.862033     -0.857571      4.625198
  C     -11.873040      0.114954      5.195125
  C     -12.414159     -0.325547      6.539816
  C     -13.756061     -0.694369      6.693647
  C     -14.245369     -1.119080      7.932922
  C     -13.394829     -1.178658      9.038183
  C     -12.052551     -0.810828      8.896422
  C     -11.568271     -0.390703      7.657548
  C      -9.538455     -0.472422      4.379725
  C      -8.609493     -1.382602      3.870422
  C      -3.465265     -6.131734      7.372332
  C      -2.857975     -4.976127      6.571719
  C      -1.465296     -4.510033      7.077223
  C      -0.307177     -5.465183      6.935549
  C      -0.161594     -6.586347      7.770191
  C       0.902733     -7.471084      7.605489
  C       1.868752     -7.265998      6.607997
  C       3.040746     -8.212463      6.462853
  C       4.005797     -8.123722      7.628886
  C       4.178637     -9.202109      8.505037
  C       5.056886     -9.110571      9.589267
  C       5.775909     -7.934507      9.809617
  C       5.611609     -6.851610      8.939484
  C       4.732623     -6.946368      7.860548
  C       1.741774     -6.133676      5.795395
  C       0.675345     -5.247048      5.961551
  H      -4.292015     -2.122584      0.022366
  H      -2.527070     -2.135435     -0.236956
  H      -3.337429     -0.647756      0.286288
  H      -3.935367     -1.562190      2.427724
  H      -1.690311     -0.494530      2.131913
  H      -1.874742     -1.557180      3.543007
  H      -0.723912     -3.691673      3.708479
  H       1.168872     -5.120586      2.987651
  H       2.790090     -4.952793     -0.274716
  H       2.722533     -5.787554      1.286721
  H       4.749044     -3.787381     -0.821310
  H       6.889358     -2.705838     -0.170582
  H       7.482112     -2.457390      2.238375
  H       5.915853     -3.298234      3.987510
  H       3.773523     -4.362399      3.333456
  H       1.787819     -2.570122     -0.422412
  H      -0.125716     -1.167171      0.275703
  H      -7.203406     -5.496746      6.018508
  H      -8.677234     -4.559819      5.658622
  H      -8.291548     -5.998780      4.695249
  H      -6.717062     -3.363222      4.818632
  H      -7.266553     -3.190562      2.380847
  H      -8.432394     -4.518991      2.566874
  H     -10.613582     -4.112120      3.607559
  H     -12.255253     -2.504819      4.525516
  H     -11.401548      1.105749      5.289914
  H     -12.713302      0.228230      4.491914
  H     -14.426917     -0.644566      5.832076
  H     -15.295355     -1.400846      8.033858
  H     -13.775012     -1.506692     10.007303
  H     -11.382079     -0.849917      9.757490
  H     -10.516942     -0.109814      7.551373
  H      -9.234443      0.557517      4.584205
  H      -7.583214     -1.055601      3.676493
  H      -4.485784     -6.338154      7.018404
  H      -2.880804     -7.058349      7.298889
  H      -3.516733     -5.860579      8.436655
  H      -3.514295     -4.108996      6.729206
  H      -1.223566     -3.577627      6.543778
  H      -1.597262     -4.245693      8.139999
  H      -0.881808     -6.762950      8.572096
  H       0.999083     -8.329215      8.275587
  H       3.571514     -7.985100      5.524830
  H       2.673792     -9.247541      6.382743
  H       3.621713    -10.126870      8.332776
  H       5.180514     -9.962328     10.261049
  H       6.463912     -7.860818     10.653722
  H       6.173109     -5.929552      9.103056
  H       4.604013     -6.094290      7.187855
  H       2.496809     -5.935225      5.029369
  H       0.609453     -4.360845      5.326145
  N      -4.354775     -2.705557      4.743902
  N      -4.633150     -1.594876      5.362215
  H      -5.045441     -0.829324      4.830163
  H      -4.791457     -1.621943      6.368631
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.658463192905
  N      -3.286515     -3.508880      2.160744
  C      -2.888404     -4.418873      1.083598
  C      -2.630964     -5.794829      1.656916
  N      -3.654357     -6.107234      2.684755
  C      -4.968731     -6.464516      2.093255
  C      -6.064064     -6.194997      3.109272
  N      -5.852914     -4.880311      3.724095
  Mo     -4.015994     -4.184978      3.856950
  N      -2.892711     -5.216755      5.101855
  C      -2.225615     -6.436722      4.624744
  C      -3.154516     -7.127765      3.642245
  H      -1.999433     -7.119050      5.454660
  H      -1.256211     -6.194144      4.160075
  H      -4.018635     -7.531100      4.187360
  H      -2.661731     -7.954614      3.102880
  H      -7.036021     -6.238431      2.591420
  H      -6.086590     -6.985780      3.881439
  H      -5.119900     -5.816358      1.219063
  H      -4.971249     -7.513872      1.753350
  H      -1.962359     -4.069321      0.602070
  H      -3.666373     -4.447133      0.299088
  H      -1.654657     -5.790557      2.158822
  H      -2.615562     -6.571051      0.873576
  C      -3.325896     -1.716567      0.384681
  C      -3.132907     -2.061573      1.861408
  C      -1.782807     -1.535185      2.430595
  C      -0.577785     -2.338751      2.022236
  C      -0.190908     -3.455179      2.776843
  C       0.868579     -4.267628      2.372410
  C       1.598505     -3.976362      1.213040
  C       2.788710     -4.818694      0.810620
  C       4.105220     -4.202633      1.247051
  C       5.014592     -3.709728      0.303799
  C       6.220697     -3.128727      0.707380
  C       6.532683     -3.034226      2.064669
  C       5.631545     -3.524141      3.015618
  C       4.428552     -4.101182      2.608432
  C       1.232041     -2.843934      0.471131
  C       0.159863     -2.042086      0.865654
  C      -7.844700     -5.125557      5.207765
  C      -7.066217     -4.229127      4.245767
  C      -7.948394     -3.686376      3.091516
  C      -8.982644     -2.710841      3.585382
  C     -10.308059     -3.098571      3.830878
  C     -11.236541     -2.196168      4.346793
  C     -10.875471     -0.870756      4.630510
  C     -11.888431      0.096648      5.205606
  C     -12.413167     -0.342974      6.557102
  C     -13.748725     -0.728808      6.723357
  C     -14.222595     -1.153549      7.968567
  C     -13.362754     -1.196032      9.067349
  C     -12.026710     -0.811032      8.913148
  C     -11.557814     -0.390938      7.668408
  C      -9.555312     -0.478846      4.377522
  C      -8.624379     -1.384974      3.864664
  C      -3.460208     -6.120641      7.357370
  C      -2.858126     -4.959868      6.560462
  C      -1.467320     -4.490487      7.066509
  C      -0.308825     -5.444893      6.925308
  C      -0.162171     -6.564196      7.762106
  C       0.901511     -7.449602      7.597359
  C       1.864834     -7.247758      6.596550
  C       3.035909     -8.195197      6.450868
  C       4.009014     -8.096897      7.609433
  C       4.189481     -9.168652      8.492053
  C       5.075893     -9.068429      9.568798
  C       5.795524     -7.890217      9.775028
  C       5.623571     -6.813881      8.898308
  C       4.736463     -6.917295      7.826922
  C       1.735993     -6.117983      5.780799
  C       0.670517     -5.230377      5.947499
  H      -4.290359     -2.088988      0.010852
  H      -2.526862     -2.116988     -0.253538
  H      -3.322138     -0.623119      0.275401
  H      -3.924403     -1.537822      2.415679
  H      -1.672451     -0.485442      2.116669
  H      -1.866099     -1.546551      3.528470
  H      -0.741211     -3.696266      3.689216
  H       1.141802     -5.140092      2.972105
  H       2.799755     -4.948553     -0.281871
  H       2.688731     -5.820826      1.256907
  H       4.777030     -3.786140     -0.760296
  H       6.918654     -2.751396     -0.042467
  H       7.474239     -2.582952      2.382142
  H       5.869300     -3.456869      4.079143
  H       3.726316     -4.474509      3.358546
  H       1.799707     -2.583133     -0.425534
  H      -0.105248     -1.166502      0.267766
  H      -7.190140     -5.490076      6.012855
  H      -8.668324     -4.556811      5.660673
  H      -8.283509     -5.994641      4.695551
  H      -6.720450     -3.351954      4.809471
  H      -7.277629     -3.187534      2.373683
  H      -8.434767     -4.522798      2.565704
  H     -10.615402     -4.125300      3.616254
  H     -12.260512     -2.525020      4.540006
  H     -11.423324      1.091082      5.292374
  H     -12.736174      0.200017      4.510093
  H     -14.426928     -0.692353      5.867008
  H     -15.267837     -1.448613      8.079257
  H     -13.730944     -1.523954     10.041022
  H     -11.349144     -0.836535      9.769039
  H     -10.511351     -0.096370      7.552620
  H      -9.255473      0.552888      4.578630
  H      -7.601120     -1.052745      3.663891
  H      -4.479484     -6.330779      7.002301
  H      -2.871259     -7.044016      7.280560
  H      -3.513200     -5.852983      8.422352
  H      -3.517437     -4.095424      6.721402
  H      -1.226694     -3.558337      6.532379
  H      -1.600857     -4.226956      8.129224
  H      -0.881574     -6.738750      8.565157
  H       0.999271     -8.306117      8.269145
  H       3.560438     -7.974908      5.507733
  H       2.668404     -9.230787      6.381975
  H       3.632247    -10.095112      8.330861
  H       5.205462     -9.915067     10.245758
  H       6.489800     -7.809767     10.613238
  H       6.185362     -5.890210      9.050818
  H       4.602088     -6.070322      7.149055
  H       2.488693     -5.922188      5.011980
  H       0.603183     -4.345509      5.310677
  N      -4.360482     -2.687026      4.732468
  N      -4.644832     -1.577149      5.354407
  H      -5.119474     -0.848127      4.821252
  H      -4.874676     -1.639462      6.346327
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.658618978848
  N      -3.275892     -3.498748      2.164464
  C      -2.879273     -4.410905      1.087939
  C      -2.619688     -5.787663      1.661455
  N      -3.641257     -6.100483      2.691735
  C      -4.953949     -6.462079      2.100710
  C      -6.048420     -6.192634      3.117482
  N      -5.841403     -4.875058      3.727697
  Mo     -4.006638     -4.168740      3.863771
  N      -2.891476     -5.206121      5.112624
  C      -2.217971     -6.424159      4.637853
  C      -3.139877     -7.119892      3.650948
  H      -1.988564     -7.103939      5.469033
  H      -1.249303     -6.175936      4.174504
  H      -4.003301     -7.528643      4.192086
  H      -2.639755     -7.942392      3.111759
  H      -7.021628     -6.240592      2.602383
  H      -6.065703     -6.979859      3.893431
  H      -5.106300     -5.816794      1.225069
  H      -4.953961     -7.512792      1.764630
  H      -1.954990     -4.059535      0.604612
  H      -3.660429     -4.439582      0.306729
  H      -1.642348     -5.783244      2.160949
  H      -2.606982     -6.564149      0.878172
  C      -3.336355     -1.705159      0.385146
  C      -3.128461     -2.051245      1.859952
  C      -1.777138     -1.519672      2.417235
  C      -0.575288     -2.317848      1.992176
  C      -0.177740     -3.437833      2.734859
  C       0.884030     -4.240397      2.317400
  C       1.602423     -3.937327      1.154120
  C       2.795809     -4.767940      0.738334
  C       4.108012     -4.169854      1.210675
  C       5.019622     -3.630701      0.295686
  C       6.221892     -3.065928      0.730823
  C       6.528135     -3.034040      2.091951
  C       5.624843     -3.570121      3.014785
  C       4.425732     -4.130924      2.576080
  C       1.221591     -2.804543      0.421507
  C       0.148953     -2.011593      0.830109
  C      -7.835036     -5.126485      5.211214
  C      -7.059360     -4.230177      4.245510
  C      -7.942911     -3.698042      3.087144
  C      -8.980208     -2.724084      3.577066
  C     -10.302516     -3.116410      3.829410
  C     -11.233110     -2.215496      4.342897
  C     -10.877426     -0.887361      4.617756
  C     -11.892713      0.077679      5.191568
  C     -12.401232     -0.353931      6.551413
  C     -13.727932     -0.762887      6.729928
  C     -14.186497     -1.181294      7.982483
  C     -13.320107     -1.194201      9.076325
  C     -11.992826     -0.786255      8.909779
  C     -11.539089     -0.372442      7.657775
  C      -9.560519     -0.490426      4.357181
  C      -8.627756     -1.394849      3.845971
  C      -3.460556     -6.090680      7.375588
  C      -2.852732     -4.939506      6.569802
  C      -1.457436     -4.479990      7.071101
  C      -0.315465     -5.455280      6.945489
  C      -0.182210     -6.556941      7.806998
  C       0.864475     -7.464129      7.655672
  C       1.821013     -7.304447      6.641554
  C       2.974317     -8.274707      6.509205
  C       3.972564     -8.145981      7.642507
  C       4.157691     -9.185039      8.561837
  C       5.069384     -9.056456      9.613608
  C       5.809655     -7.882313      9.757839
  C       5.632764     -6.838335      8.844389
  C       4.720665     -6.969954      7.797926
  C       1.703904     -6.193975      5.798802
  C       0.656848     -5.283378      5.953469
  H      -4.302781     -2.080411      0.020387
  H      -2.542798     -2.101532     -0.261451
  H      -3.337451     -0.611822      0.277388
  H      -3.916686     -1.531147      2.421633
  H      -1.673967     -0.468640      2.105397
  H      -1.850278     -1.534322      3.515427
  H      -0.720441     -3.687973      3.648977
  H       1.166872     -5.115315      2.907985
  H       2.820030     -4.859084     -0.357513
  H       2.688954     -5.784624      1.148257
  H       4.786988     -3.657821     -0.771534
  H       6.921517     -2.652225      0.002500
  H       7.466870     -2.595835      2.434010
  H       5.858034     -3.552568      4.081012
  H       3.722512     -4.540517      3.305114
  H       1.779495     -2.535209     -0.478415
  H      -0.125556     -1.133884      0.240227
  H      -7.179176     -5.489026      6.015783
  H      -8.658421     -4.558612      5.664449
  H      -8.273515     -5.996430      4.701615
  H      -6.720287     -3.348229      4.805690
  H      -7.274977     -3.201430      2.365869
  H      -8.426193     -4.539726      2.567412
  H     -10.606103     -4.145275      3.621193
  H     -12.254810     -2.547687      4.540891
  H     -11.435204      1.076491      5.264551
  H     -12.747364      0.166495      4.502934
  H     -14.411429     -0.749426      5.877574
  H     -15.225034     -1.494495      8.102818
  H     -13.676487     -1.517024     10.055718
  H     -11.310460     -0.788189      9.761807
  H     -10.499520     -0.059222      7.532621
  H      -9.264992      0.543775      4.550057
  H      -7.607816     -1.058392      3.636634
  H      -4.480108     -6.299144      7.021342
  H      -2.875235     -7.016647      7.306677
  H      -3.513051     -5.814175      8.437875
  H      -3.504683     -4.068599      6.725402
  H      -1.203179     -3.560246      6.522704
  H      -1.588966     -4.199045      8.129374
  H      -0.898210     -6.698940      8.619010
  H       0.954173     -8.304952      8.347558
  H       3.482823     -8.098502      5.548357
  H       2.590674     -9.306247      6.487778
  H       3.584299    -10.108404      8.449285
  H       5.202299     -9.877876     10.319834
  H       6.523415     -7.779883     10.576643
  H       6.210455     -5.918129      8.948429
  H       4.583043     -6.148029      7.091022
  H       2.450566     -6.032492      5.017081
  H       0.597288     -4.414348      5.295542
  N      -4.365130     -2.675768      4.738925
  N      -4.655650     -1.564633      5.371598
  H      -5.178532     -0.866459      4.836844
  H      -4.952367     -1.665314      6.345523
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.658694528953
  N      -3.288345     -3.493092      2.138184
  C      -2.898871     -4.402190      1.057004
  C      -2.638100     -5.781063      1.624714
  N      -3.655744     -6.095740      2.658269
  C      -4.969783     -6.455427      2.069758
  C      -6.060953     -6.188235      3.090477
  N      -5.850148     -4.873183      3.704060
  Mo     -4.014863     -4.167517      3.837696
  N      -2.896269     -5.209615      5.079960
  C      -2.227690     -6.427722      4.599568
  C      -3.152989     -7.118565      3.612940
  H      -1.996582     -7.109892      5.428483
  H      -1.260017     -6.180951      4.133641
  H      -4.015461     -7.528593      4.154409
  H      -2.655014     -7.939215      3.068997
  H      -7.036465     -6.232689      2.579587
  H      -6.076279     -6.978103      3.863840
  H      -5.124156     -5.808666      1.195715
  H      -4.970158     -7.505641      1.731816
  H      -1.977446     -4.049531      0.569201
  H      -3.684818     -4.427924      0.280374
  H      -1.657976     -5.780531      2.118672
  H      -2.631441     -6.554940      0.838727
  C      -3.344153     -1.697003      0.363151
  C      -3.138042     -2.045470      1.837553
  C      -1.786701     -1.516345      2.398287
  C      -0.585192     -2.319376      1.982824
  C      -0.200012     -3.440096      2.730548
  C       0.860121     -4.249274      2.323259
  C       1.590927     -3.951063      1.166689
  C       2.783957     -4.788335      0.763840
  C       4.092029     -4.206324      1.265904
  C       5.020128     -3.655747      0.374684
  C       6.217982     -3.104719      0.838117
  C       6.503392     -3.098386      2.204022
  C       5.583708     -3.646253      3.103177
  C       4.388974     -4.193174      2.636329
  C       1.223618     -2.816531      0.430011
  C       0.151254     -2.017775      0.827435
  C      -7.838798     -5.129722      5.193842
  C      -7.065638     -4.230036      4.228575
  C      -7.953678     -3.692825      3.075557
  C      -8.986435     -2.718506      3.574345
  C     -10.307366     -3.110368      3.834219
  C     -11.233482     -2.210497      4.357155
  C     -10.874463     -0.884009      4.634707
  C     -11.884510      0.079592      5.219810
  C     -12.383051     -0.357356      6.581489
  C     -13.707241     -0.770979      6.767106
  C     -14.156419     -1.194816      8.021045
  C     -13.283092     -1.208549      9.109170
  C     -11.958304     -0.796055      8.935524
  C     -11.513884     -0.376789      7.682123
  C      -9.559139     -0.487375      4.366188
  C      -8.631015     -1.390640      3.845120
  C      -3.449929     -6.095981      7.345096
  C      -2.847836     -4.943832      6.536633
  C      -1.451413     -4.481027      7.035336
  C      -0.307980     -5.455856      6.917690
  C      -0.177301     -6.553231      7.784746
  C       0.872351     -7.458527      7.643920
  C       1.834839     -7.300830      6.635549
  C       2.992352     -8.267532      6.515857
  C       3.991594     -8.116224      7.645290
  C       4.182384     -9.138630      8.581801
  C       5.095573     -8.988545      9.629222
  C       5.831603     -7.809469      9.751802
  C       5.648996     -6.782004      8.821156
  C       4.735432     -6.934979      7.779088
  C       1.721259     -6.193648      5.788145
  C       0.671704     -5.284589      5.932707
  H      -4.309604     -2.072663     -0.003658
  H      -2.549019     -2.091386     -0.282827
  H      -3.346141     -0.603591      0.256908
  H      -3.925852     -1.525659      2.399974
  H      -1.678839     -0.466273      2.084852
  H      -1.865384     -1.527365      3.496134
  H      -0.753088     -3.686617      3.639322
  H       1.133335     -5.124824      2.917305
  H       2.826818     -4.869623     -0.332201
  H       2.660733     -5.807784      1.162124
  H       4.803828     -3.662689     -0.696249
  H       6.930612     -2.681698      0.128033
  H       7.438842     -2.671071      2.568069
  H       5.800656     -3.649025      4.172933
  H       3.672862     -4.612312      3.347272
  H       1.791282     -2.551118     -0.464910
  H      -0.113237     -1.139241      0.234280
  H      -7.180485     -5.496196      5.994547
  H      -8.659706     -4.563001      5.652712
  H      -8.280298     -5.996848      4.682185
  H      -6.724693     -3.350707      4.791530
  H      -7.288863     -3.195935      2.351781
  H      -8.442245     -4.531839      2.556479
  H     -10.613516     -4.137993      3.623797
  H     -12.254122     -2.542478      4.560691
  H     -11.426017      1.077897      5.293078
  H     -12.744180      0.171848      4.537886
  H     -14.396210     -0.756909      5.919223
  H     -15.193155     -1.511660      8.146991
  H     -13.632180     -1.535645     10.089741
  H     -11.270585     -0.798548      9.783194
  H     -10.476148     -0.059952      7.551377
  H      -9.261316      0.545757      4.560996
  H      -7.612300     -1.054427      3.629708
  H      -4.469411     -6.308599      6.993305
  H      -2.860971     -7.019722      7.276486
  H      -3.501139     -5.818310      8.407097
  H      -3.500733     -4.074314      6.694669
  H      -1.197708     -3.562996      6.483818
  H      -1.584104     -4.195034      8.092013
  H      -0.897918     -6.693162      8.592984
  H       0.959855     -8.296005      8.340107
  H       3.498974     -8.103006      5.551946
  H       2.614015     -9.301190      6.509641
  H       3.612255    -10.065859      8.486220
  H       5.232923     -9.797230     10.349110
  H       6.546544     -7.690443     10.567286
  H       6.223469     -5.858076      8.908268
  H       4.593651     -6.125838      7.058435
  H       2.473433     -6.032986      5.011444
  H       0.616447     -4.416572      5.273256
  N      -4.370016     -2.676969      4.720517
  N      -4.652047     -1.567550      5.365404
  H      -5.155535     -0.847596      4.840273
  H      -4.927271     -1.664239      6.346407
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.658757868982
  N      -3.295760     -3.501197      2.157522
  C      -2.906091     -4.402637      1.070705
  C      -2.650947     -5.786062      1.628220
  N      -3.673696     -6.105196      2.655075
  C      -4.985306     -6.458834      2.057395
  C      -6.081122     -6.195751      3.073965
  N      -5.868118     -4.886766      3.698842
  Mo     -4.032204     -4.187332      3.847784
  N      -2.919344     -5.240999      5.085627
  C      -2.254437     -6.457240      4.597933
  C      -3.177884     -7.136713      3.603158
  H      -2.028815     -7.146278      5.422861
  H      -1.284067     -6.211824      4.136799
  H      -4.044065     -7.549227      4.137121
  H      -2.679881     -7.953704      3.053894
  H      -7.054649     -6.231741      2.558941
  H      -6.103359     -6.991961      3.840660
  H      -5.133904     -5.807142      1.185887
  H      -4.984776     -7.507123      1.713522
  H      -1.982912     -4.048057      0.587510
  H      -3.690190     -4.421141      0.291889
  H      -1.672046     -5.793484      2.124931
  H      -2.645174     -6.553720      0.836219
  C      -3.341232     -1.694752      0.396836
  C      -3.138646     -2.052395      1.869251
  C      -1.785050     -1.530446      2.434470
  C      -0.582237     -2.327763      2.011530
  C      -0.194880     -3.453106      2.751530
  C       0.863276     -4.260191      2.336308
  C       1.592521     -3.953834      1.180741
  C       2.784138     -4.789560      0.769552
  C       4.091531     -4.223435      1.291242
  C       5.020368     -3.643186      0.419672
  C       6.216408     -3.105199      0.902684
  C       6.499628     -3.142194      2.268622
  C       5.579591     -3.720482      3.148119
  C       4.386496     -4.253962      2.661831
  C       1.225103     -2.813100      0.453494
  C       0.153434     -2.016807      0.858293
  C      -7.866933     -5.145816      5.173986
  C      -7.083308     -4.242026      4.221048
  C      -7.962163     -3.689857      3.067420
  C      -8.986843     -2.707477      3.567619
  C     -10.312995     -3.087339      3.819248
  C     -11.232602     -2.180802      4.342346
  C     -10.861409     -0.859470      4.628646
  C     -11.864616      0.111928      5.213151
  C     -12.375694     -0.326418      6.569773
  C     -13.703711     -0.732778      6.744295
  C     -14.164538     -1.158242      7.993433
  C     -13.299294     -1.180731      9.087892
  C     -11.970920     -0.775280      8.925431
  C     -11.514807     -0.354467      7.676702
  C      -9.540701     -0.475017      4.368820
  C      -8.619240     -1.384856      3.847439
  C      -3.456877     -6.140379      7.348289
  C      -2.862785     -4.982210      6.542329
  C      -1.464843     -4.515588      7.036605
  C      -0.315452     -5.483276      6.912641
  C      -0.170488     -6.577553      7.781358
  C       0.886616     -7.473777      7.637272
  C       1.842344     -7.309985      6.623703
  C       3.009564     -8.264783      6.501943
  C       4.027233     -8.076956      7.609498
  C       4.243890     -9.073527      8.568033
  C       5.173863     -8.888551      9.594945
  C       5.901108     -7.700355      9.674413
  C       5.692990     -6.698664      8.721296
  C       4.762602     -6.886246      7.699965
  C       1.714955     -6.205470      5.774640
  C       0.659486     -5.304228      5.923717
  H      -4.306101     -2.067658      0.025264
  H      -2.544146     -2.085599     -0.249564
  H      -3.342267     -0.600660      0.297070
  H      -3.925273     -1.533452      2.434594
  H      -1.677822     -0.477407      2.130991
  H      -1.863051     -1.550806      3.532465
  H      -0.745730     -3.705014      3.660411
  H       1.137684     -5.139874      2.924140
  H       2.833293     -4.850925     -0.327616
  H       2.653069     -5.815636      1.148095
  H       4.805824     -3.616014     -0.651457
  H       6.929614     -2.658500      0.207586
  H       7.434018     -2.725345      2.647738
  H       5.794937     -3.757680      4.217736
  H       3.670234     -4.697521      3.357917
  H       1.791042     -2.541798     -0.440935
  H      -0.112662     -1.134335      0.271410
  H      -7.215207     -5.522549      5.975454
  H      -8.687296     -4.578298      5.633257
  H      -8.310489     -6.006116      4.651994
  H      -6.741922     -3.369467      4.794064
  H      -7.289843     -3.196146      2.348250
  H      -8.458277     -4.520834      2.542379
  H     -10.628704     -4.110565      3.600956
  H     -12.257758     -2.503521      4.538632
  H     -11.396346      1.105203      5.293633
  H     -12.719351      0.216966      4.526651
  H     -14.386508     -0.711574      5.891341
  H     -15.204202     -1.469341      8.110766
  H     -13.657546     -1.509026     10.064941
  H     -11.289442     -0.784531      9.778302
  H     -10.474151     -0.043188      7.554603
  H      -9.233500      0.554173      4.570641
  H      -7.595969     -1.057975      3.638731
  H      -4.476534     -6.356840      6.998984
  H      -2.863000     -7.060729      7.274483
  H      -3.506051     -5.867031      8.411726
  H      -3.517538     -4.115611      6.707440
  H      -1.218240     -3.593963      6.487473
  H      -1.594771     -4.232438      8.094422
  H      -0.885165     -6.721656      8.594304
  H       0.985244     -8.308797      8.335250
  H       3.496920     -8.113386      5.525920
  H       2.644608     -9.303100      6.522615
  H       3.680494    -10.007881      8.506157
  H       5.331220     -9.677492     10.332678
  H       6.629298     -7.554436     10.473876
  H       6.260679     -5.767811      8.774640
  H       4.601411     -6.096976      6.961282
  H       2.462272     -6.039969      4.993910
  H       0.595352     -4.436362      5.264244
  N      -4.385042     -2.702254      4.743098
  N      -4.661313     -1.598184      5.400593
  H      -5.165535     -0.876666      4.880396
  H      -4.960556     -1.712665      6.371438
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.658813493447
  N      -3.295411     -3.508175      2.172102
  C      -2.899184     -4.411924      1.089862
  C      -2.642221     -5.792566      1.653383
  N      -3.669489     -6.110745      2.676150
  C      -4.977203     -6.469865      2.072381
  C      -6.079263     -6.205965      3.082281
  N      -5.870036     -4.895870      3.706013
  Mo     -4.036846     -4.192026      3.860987
  N      -2.923458     -5.236963      5.106093
  C      -2.257285     -6.454742      4.625627
  C      -3.176488     -7.138079      3.630245
  H      -2.034410     -7.140117      5.454495
  H      -1.284760     -6.211968      4.166821
  H      -4.044789     -7.549840      4.161524
  H      -2.675550     -7.956408      3.085656
  H      -7.050613     -6.242965      2.563413
  H      -6.104835     -7.001340      3.849796
  H      -5.122626     -5.822330      1.197242
  H      -4.971214     -7.519445      1.732573
  H      -1.976002     -4.055595      0.607974
  H      -3.680396     -4.436727      0.308262
  H      -1.665327     -5.796562      2.154089
  H      -2.631488     -6.562939      0.864054
  C      -3.346301     -1.705805      0.407875
  C      -3.142533     -2.059619      1.880917
  C      -1.789603     -1.531990      2.443007
  C      -0.583865     -2.323055      2.016350
  C      -0.187498     -3.446213      2.755748
  C       0.875339     -4.246077      2.338389
  C       1.599569     -3.935480      1.180479
  C       2.796449     -4.762906      0.766656
  C       4.099215     -4.193663      1.296559
  C       5.017023     -3.579879      0.436133
  C       6.207257     -3.037053      0.928194
  C       6.495884     -3.102669      2.292064
  C       5.587126     -3.714771      3.160401
  C       4.399785     -4.252978      2.665031
  C       1.221915     -2.798179      0.453172
  C       0.146556     -2.008102      0.860952
  C      -7.873327     -5.153814      5.175271
  C      -7.087451     -4.251137      4.223110
  C      -7.963938     -3.702196      3.066052
  C      -8.987779     -2.716167      3.561073
  C     -10.314617     -3.094077      3.812988
  C     -11.234428     -2.184544      4.330780
  C     -10.862813     -0.861886      4.610896
  C     -11.866240      0.113414      5.188782
  C     -12.379832     -0.317390      6.546840
  C     -13.706726     -0.728447      6.720037
  C     -14.169611     -1.147406      7.970696
  C     -13.307652     -1.158478      9.068071
  C     -11.980553     -0.748093      8.907005
  C     -11.522335     -0.333821      7.656717
  C      -9.541364     -0.479615      4.351019
  C      -8.619538     -1.392589      3.835545
  C      -3.451377     -6.112309      7.380072
  C      -2.856204     -4.964898      6.559440
  C      -1.451084     -4.506768      7.039895
  C      -0.313585     -5.488631      6.918560
  C      -0.175613     -6.575365      7.797844
  C       0.867667     -7.487921      7.653934
  C       1.816164     -7.348399      6.630170
  C       2.968416     -8.321084      6.507749
  C       4.014140     -8.114874      7.585847
  C       4.229834     -9.079853      8.576420
  C       5.185038     -8.877292      9.576639
  C       5.939009     -7.703264      9.596668
  C       5.732378     -6.733222      8.610956
  C       4.776601     -6.938033      7.616531
  C       1.696179     -6.251258      5.770231
  C       0.654690     -5.333840      5.918715
  H      -4.308248     -2.085815      0.035866
  H      -2.545484     -2.092242     -0.236779
  H      -3.354513     -0.611908      0.305667
  H      -3.930158     -1.541802      2.445948
  H      -1.688393     -0.478265      2.139723
  H      -1.864760     -1.552021      3.541335
  H      -0.734279     -3.701283      3.666348
  H       1.158086     -5.123140      2.926334
  H       2.848752     -4.816132     -0.330778
  H       2.669290     -5.792244      1.137482
  H       4.798336     -3.530090     -0.633383
  H       6.911874     -2.564243      0.241593
  H       7.425946     -2.682227      2.677928
  H       5.806792     -3.774903      4.228173
  H       3.692503     -4.723226      3.352541
  H       1.783044     -2.524060     -0.443464
  H      -0.127075     -1.127684      0.274339
  H      -7.223801     -5.527527      5.979961
  H      -8.695862     -4.586119      5.630672
  H      -8.314200     -6.015806      4.653597
  H      -6.749419     -3.377329      4.796099
  H      -7.289997     -3.212810      2.345368
  H      -8.461745     -4.534166      2.544150
  H     -10.630626     -4.118128      3.598864
  H     -12.259986     -2.506010      4.527200
  H     -11.397604      1.106905      5.264504
  H     -12.719692      0.215676      4.500172
  H     -14.386985     -0.715933      5.864818
  H     -15.208328     -1.462226      8.086968
  H     -13.667536     -1.481561     10.046312
  H     -11.301764     -0.748325      9.762129
  H     -10.482677     -0.018589      7.535730
  H      -9.233974      0.550418      4.548480
  H      -7.595549     -1.067544      3.627340
  H      -4.473742     -6.328040      7.038325
  H      -2.861459     -7.035762      7.313257
  H      -3.493998     -5.827952      8.440999
  H      -3.503663     -4.092298      6.721083
  H      -1.198779     -3.593087      6.479973
  H      -1.571451     -4.211266      8.095494
  H      -0.885489     -6.701723      8.618002
  H       0.960231     -8.317442      8.359367
  H       3.434637     -8.203821      5.516783
  H       2.591248     -9.353509      6.566176
  H       3.645171    -10.003029      8.561200
  H       5.341149     -9.641710     10.340081
  H       6.686981     -7.544067     10.375122
  H       6.320904     -5.813822      8.617767
  H       4.617297     -6.173228      6.852037
  H       2.437295     -6.106259      4.979660
  H       0.596129     -4.472963      5.249398
  N      -4.391603     -2.705848      4.751879
  N      -4.662820     -1.601761      5.411584
  H      -5.150596     -0.869134      4.892634
  H      -4.954848     -1.712068      6.384335
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.658871515555
  N      -3.294755     -3.508806      2.170136
  C      -2.895419     -4.417625      1.092961
  C      -2.634180     -5.794041      1.665066
  N      -3.661619     -6.109673      2.688602
  C      -4.968128     -6.476273      2.085845
  C      -6.072169     -6.209678      3.093301
  N      -5.865799     -4.895983      3.710812
  Mo     -4.035239     -4.185258      3.862211
  N      -2.916537     -5.218193      5.113131
  C      -2.248208     -6.437895      4.640272
  C      -3.166000     -7.129506      3.649293
  H      -2.024879     -7.117638      5.473610
  H      -1.275470     -6.197114      4.180547
  H      -4.033579     -7.540204      4.182683
  H      -2.663093     -7.950427      3.110359
  H      -7.043197     -6.250925      2.574178
  H      -6.096937     -7.001689      3.864357
  H      -5.114735     -5.834580      1.206622
  H      -4.958549     -7.527703      1.752067
  H      -1.973744     -4.060971      0.608578
  H      -3.676190     -4.450450      0.311216
  H      -1.657908     -5.791870      2.166821
  H      -2.619629     -6.569102      0.880362
  C      -3.354133     -1.716350      0.396035
  C      -3.146201     -2.061091      1.870620
  C      -1.793039     -1.527655      2.425819
  C      -0.586614     -2.319260      2.002283
  C      -0.187193     -3.436415      2.749694
  C       0.878395     -4.235761      2.338845
  C       1.601176     -3.932240      1.177764
  C       2.801337     -4.758416      0.769958
  C       4.099665     -4.189318      1.311094
  C       5.008691     -3.544040      0.464325
  C       6.193301     -2.999089      0.967649
  C       6.485164     -3.093845      2.329264
  C       5.585391     -3.737695      3.183980
  C       4.403741     -4.278204      2.677245
  C       1.218621     -2.802730      0.440942
  C       0.141564     -2.011741      0.843621
  C      -7.864265     -5.152185      5.187312
  C      -7.084187     -4.252183      4.228014
  C      -7.965731     -3.712945      3.070623
  C      -8.992052     -2.727915      3.562482
  C     -10.317014     -3.109611      3.819222
  C     -11.239661     -2.200554      4.333071
  C     -10.872996     -0.874398      4.603681
  C     -11.879374      0.100897      5.176567
  C     -12.387239     -0.321782      6.539278
  C     -13.709526     -0.745621      6.717867
  C     -14.166582     -1.157746      7.973039
  C     -13.303376     -1.148959      9.069629
  C     -11.980940     -0.725574      8.903212
  C     -11.528496     -0.318201      7.648413
  C      -9.553387     -0.488594      4.339288
  C      -8.628476     -1.401256      3.828424
  C      -3.442731     -6.079832      7.392604
  C      -2.845749     -4.938221      6.564959
  C      -1.438449     -4.484000      7.041722
  C      -0.305071     -5.470366      6.918455
  C      -0.178850     -6.566219      7.788165
  C       0.856101     -7.487524      7.637864
  C       1.810511     -7.345250      6.620064
  C       2.952815     -8.328566      6.490378
  C       4.005616     -8.133741      7.564134
  C       4.198298     -9.092209      8.565689
  C       5.157577     -8.900764      9.564303
  C       5.938944     -7.744549      9.571651
  C       5.755675     -6.781135      8.574775
  C       4.795629     -6.974765      7.581881
  C       1.704457     -6.237088      5.772248
  C       0.668919     -5.313570      5.924142
  H      -4.315152     -2.102217      0.027761
  H      -2.552689     -2.103117     -0.247529
  H      -3.366831     -0.623085      0.287269
  H      -3.933121     -1.541634      2.434836
  H      -1.694738     -0.475611      2.115666
  H      -1.865580     -1.540430      3.524444
  H      -0.733687     -3.686784      3.661753
  H       1.163673     -5.107113      2.933969
  H       2.861102     -4.807505     -0.327189
  H       2.672662     -5.789007      1.136388
  H       4.787645     -3.471348     -0.603366
  H       6.891157     -2.501918      0.291479
  H       7.410931     -2.671853      2.723562
  H       5.807676     -3.821186      4.249631
  H       3.703908     -4.773888      3.354140
  H       1.777620     -2.534699     -0.458813
  H      -0.134971     -1.136779      0.250305
  H      -7.211214     -5.517804      5.992882
  H      -8.688089     -4.584998      5.641107
  H      -8.302733     -6.019242      4.672145
  H      -6.747706     -3.374097      4.795376
  H      -7.295315     -3.225095      2.345565
  H      -8.462077     -4.549383      2.554564
  H     -10.629102     -4.136350      3.612462
  H     -12.263391     -2.525231      4.533541
  H     -11.415089      1.097037      5.243299
  H     -12.734965      0.194055      4.489339
  H     -14.390742     -0.748464      5.863362
  H     -15.201699     -1.482590      8.093481
  H     -13.658742     -1.466492     10.051300
  H     -11.301378     -0.710181      9.757542
  H     -10.492525      0.007342      7.523319
  H      -9.249950      0.543927      4.529662
  H      -7.605936     -1.073577      3.617326
  H      -4.466235     -6.294819      7.053936
  H      -2.855373     -7.005138      7.330375
  H      -3.482952     -5.789552      8.452051
  H      -3.490540     -4.063192      6.723859
  H      -1.184126     -3.570842      6.481842
  H      -1.555888     -4.188228      8.097611
  H      -0.893516     -6.695704      8.603611
  H       0.936978     -8.326250      8.333732
  H       3.414878     -8.216582      5.496923
  H       2.565211     -9.356813      6.551513
  H       3.591710    -10.001195      8.560843
  H       5.295500     -9.659999     10.336342
  H       6.690212     -7.594245     10.348649
  H       6.365601     -5.875806      8.571567
  H       4.654964     -6.214878      6.808881
  H       2.449209     -6.091469      4.985446
  H       0.620175     -4.446821      5.261735
  N      -4.389984     -2.695890      4.745590
  N      -4.657044     -1.589919      5.402650
  H      -5.145314     -0.860710      4.879164
  H      -4.960676     -1.702755      6.371676
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.658922778110
  N      -3.293233     -3.503723      2.170672
  C      -2.893532     -4.413030      1.093512
  C      -2.631907     -5.789289      1.666791
  N      -3.660283     -6.105373      2.689617
  C      -4.965939     -6.473335      2.085567
  C      -6.071691     -6.206501      3.091242
  N      -5.865513     -4.892818      3.709039
  Mo     -4.035970     -4.179993      3.861626
  N      -2.914622     -5.209081      5.114135
  C      -2.247750     -6.431200      4.643278
  C      -3.165255     -7.123848      3.652241
  H      -2.026943     -7.110268      5.477651
  H      -1.273930     -6.193161      4.184739
  H      -4.033383     -7.533739      4.185291
  H      -2.662120     -7.946234      3.115579
  H      -7.041849     -6.247119      2.570336
  H      -6.098370     -6.998643      3.862108
  H      -5.111728     -5.832593      1.205583
  H      -4.955352     -7.524945      1.752541
  H      -1.972132     -4.056450      0.608734
  H      -3.673980     -4.446987      0.311484
  H      -1.656380     -5.785941      2.169744
  H      -2.615230     -6.564765      0.882490
  C      -3.354955     -1.709419      0.397703
  C      -3.142970     -2.055769      1.871478
  C      -1.787750     -1.525790      2.423150
  C      -0.584238     -2.319769      1.996300
  C      -0.183908     -3.436818      2.743911
  C       0.880663     -4.236668      2.331939
  C       1.600125     -3.935613      1.167885
  C       2.799897     -4.761872      0.758367
  C       4.095116     -4.204844      1.318921
  C       4.990123     -3.506978      0.499322
  C       6.169603     -2.969641      1.022215
  C       6.470406     -3.124433      2.376449
  C       5.584919     -3.821289      3.203955
  C       4.408496     -4.354518      2.677502
  C       1.215181     -2.808036      0.429884
  C       0.140133     -2.015082      0.834804
  C      -7.860769     -5.150146      5.190531
  C      -7.084025     -4.250090      4.228577
  C      -7.968047     -3.713635      3.072296
  C      -8.995737     -2.730092      3.564036
  C     -10.320575     -3.113333      3.819078
  C     -11.245133     -2.205232      4.331178
  C     -10.880468     -0.878513      4.601782
  C     -11.888687      0.096104      5.172498
  C     -12.395681     -0.325301      6.535776
  C     -13.713491     -0.763572      6.712778
  C     -14.169004     -1.175728      7.968482
  C     -13.308769     -1.152439      9.067235
  C     -11.990887     -0.714494      8.902419
  C     -11.539943     -0.307105      7.647055
  C      -9.560822     -0.491383      4.339654
  C      -8.633993     -1.403026      3.830351
  C      -3.445492     -6.060277      7.397368
  C      -2.839485     -4.926021      6.565654
  C      -1.429694     -4.478203      7.041429
  C      -0.299337     -5.468151      6.919560
  C      -0.179588     -6.567614      7.785589
  C       0.851464     -7.493356      7.633835
  C       1.809619     -7.350708      6.619727
  C       2.948261     -8.337974      6.488864
  C       4.011544     -8.133110      7.550502
  C       4.185180     -9.063890      8.581240
  C       5.150716     -8.862913      9.571843
  C       5.957604     -7.724729      9.541873
  C       5.793559     -6.789129      8.515629
  C       4.827296     -6.992314      7.530503
  C       1.711209     -6.237594      5.777446
  C       0.678659     -5.311012      5.929353
  H      -4.317118     -2.094281      0.031638
  H      -2.555536     -2.096083     -0.248087
  H      -3.367213     -0.616102      0.289652
  H      -3.926760     -1.535286      2.438686
  H      -1.688239     -0.473673      2.113392
  H      -1.857123     -1.539135      3.521863
  H      -0.728931     -3.686478      3.656982
  H       1.166516     -5.106866      2.927959
  H       2.868232     -4.793906     -0.338781
  H       2.664771     -5.797105      1.108342
  H       4.762410     -3.387260     -0.562616
  H       6.856757     -2.431518      0.366925
  H       7.392344     -2.708458      2.785515
  H       5.814406     -3.952533      4.263147
  H       3.720383     -4.893056      3.333052
  H       1.770880     -2.542362     -0.472484
  H      -0.137262     -1.140863      0.241007
  H      -7.205736     -5.512221      5.996062
  H      -8.685407     -4.584095      5.644088
  H      -8.297566     -6.019341      4.677943
  H      -6.747380     -3.370787      4.794040
  H      -7.299247     -3.224854      2.346439
  H      -8.463319     -4.551177      2.557157
  H     -10.631010     -4.140523      3.612509
  H     -12.268571     -2.531356      4.530296
  H     -11.425960      1.092976      5.237671
  H     -12.744169      0.186563      4.484886
  H     -14.392374     -0.777657      5.856663
  H     -15.200568     -1.511771      8.087700
  H     -13.663001     -1.469774     10.049259
  H     -11.313866     -0.687527      9.758339
  H     -10.507665      0.030092      7.523267
  H      -9.258979      0.541483      4.530169
  H      -7.611470     -1.074240      3.621331
  H      -4.471244     -6.267220      7.060729
  H      -2.866852     -6.990963      7.337594
  H      -3.482103     -5.766394      8.455905
  H      -3.478576     -4.046413      6.722726
  H      -1.171641     -3.566657      6.480891
  H      -1.545641     -4.180404      8.096968
  H      -0.895538     -6.696878      8.599620
  H       0.926073     -8.335458      8.326117
  H       3.400230     -8.239861      5.489533
  H       2.558066     -9.363846      6.568069
  H       3.558584     -9.958752      8.605878
  H       5.273844     -9.600726     10.366684
  H       6.713951     -7.567154     10.312320
  H       6.423490     -5.898338      8.482942
  H       4.702398     -6.253820      6.734471
  H       2.458681     -6.092098      4.993534
  H       0.634908     -4.443019      5.268614
  N      -4.387830     -2.691427      4.746714
  N      -4.645968     -1.586684      5.409274
  H      -5.126970     -0.851805      4.885427
  H      -4.963282     -1.706351      6.373948
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.659013209975
  N      -3.283286     -3.493218      2.175274
  C      -2.884648     -4.404752      1.099445
  C      -2.624882     -5.780116      1.675785
  N      -3.655519     -6.094319      2.696784
  C      -4.959244     -6.463574      2.090143
  C      -6.068094     -6.194167      3.091323
  N      -5.862914     -4.879696      3.707010
  Mo     -4.034504     -4.165708      3.863354
  N      -2.912892     -5.188807      5.120985
  C      -2.247316     -6.414403      4.655270
  C      -3.163023     -7.109458      3.663824
  H      -2.032178     -7.091988      5.492307
  H      -1.271080     -6.180045      4.200427
  H      -4.032607     -7.516976      4.196271
  H      -2.659306     -7.934921      3.132256
  H      -7.035970     -6.234866      2.565940
  H      -6.099014     -6.984665      3.863675
  H      -5.102200     -5.824818      1.208269
  H      -4.948180     -7.515885      1.759322
  H      -1.962279     -4.050825      0.614679
  H      -3.664400     -4.438848      0.316727
  H      -1.650872     -5.775379      2.181545
  H      -2.605213     -6.557080      0.892974
  C      -3.343258     -1.699651      0.402126
  C      -3.125732     -2.045956      1.875219
  C      -1.765860     -1.523751      2.421325
  C      -0.567829     -2.323215      1.989410
  C      -0.165239     -3.438111      2.739344
  C       0.893460     -4.243219      2.323307
  C       1.603812     -3.951224      1.151230
  C       2.797240     -4.784246      0.735835
  C       4.092053     -4.252222      1.320368
  C       4.962898     -3.476585      0.545838
  C       6.138686     -2.957752      1.094464
  C       6.460290     -3.209272      2.429415
  C       5.599656     -3.984960      3.211421
  C       4.426752     -4.499740      2.659061
  C       1.216913     -2.826151      0.411113
  C       0.148315     -2.026696      0.821096
  C      -7.852807     -5.138556      5.195819
  C      -7.081733     -4.238530      4.229468
  C      -7.969698     -3.706975      3.074621
  C      -9.002697     -2.729272      3.566767
  C     -10.326619     -3.118370      3.817029
  C     -11.256373     -2.215156      4.328254
  C     -10.897795     -0.887697      4.603012
  C     -11.911051      0.081968      5.173303
  C     -12.416142     -0.342585      6.536177
  C     -13.726207     -0.804771      6.709546
  C     -14.178724     -1.221576      7.964716
  C     -13.323296     -1.178954      9.066606
  C     -12.013309     -0.716782      8.905483
  C     -11.565293     -0.304761      7.650617
  C      -9.578881     -0.494878      4.346094
  C      -8.646895     -1.401489      3.837301
  C      -3.460198     -6.033774      7.402889
  C      -2.840848     -4.905257      6.572873
  C      -1.431163     -4.464514      7.053613
  C      -0.300433     -5.452845      6.924368
  C      -0.187723     -6.569083      7.769437
  C       0.843945     -7.492667      7.606944
  C       1.810617     -7.329980      6.603994
  C       2.951656     -8.313086      6.462211
  C       4.019075     -8.107658      7.519523
  C       4.160814     -9.013519      8.577175
  C       5.124854     -8.811200      9.568672
  C       5.962263     -7.696240      9.513039
  C       5.830318     -6.785987      8.459880
  C       4.865733     -6.990882      7.473232
  C       1.719093     -6.199774      5.784103
  C       0.684912     -5.277001      5.944928
  H      -4.309482     -2.079142      0.041283
  H      -2.549553     -2.091924     -0.247136
  H      -3.349512     -0.606401      0.292862
  H      -3.904026     -1.521055      2.445732
  H      -1.662527     -0.471893      2.111519
  H      -1.829985     -1.537637      3.520257
  H      -0.704308     -3.682242      3.657389
  H       1.180460     -5.110612      2.922532
  H       2.874592     -4.792667     -0.361118
  H       2.648286     -5.824767      1.062923
  H       4.719593     -3.281485     -0.501334
  H       6.807434     -2.358644      0.474025
  H       7.379878     -2.807916      2.857803
  H       5.846147     -4.193382      4.254300
  H       3.759284     -5.103603      3.277967
  H       1.765099     -2.567634     -0.497850
  H      -0.130234     -1.154345      0.225186
  H      -7.194868     -5.494465      6.001762
  H      -8.679524     -4.574667      5.648212
  H      -8.286125     -6.011824      4.687457
  H      -6.744438     -3.357072      4.791257
  H      -7.304087     -3.213823      2.348780
  H      -8.460248     -4.546975      2.559055
  H     -10.632170     -4.146479      3.607829
  H     -12.278903     -2.546146      4.523793
  H     -11.452544      1.080658      5.239355
  H     -12.766524      0.168699      4.485267
  H     -14.401471     -0.833844      5.850988
  H     -15.204325     -1.576219      8.081148
  H     -13.675363     -1.499712     10.048255
  H     -11.340306     -0.674205      9.763883
  H     -10.539237      0.051801      7.529741
  H      -9.281679      0.538670      4.540008
  H      -7.624957     -1.068121      3.632962
  H      -4.488053     -6.228352      7.065319
  H      -2.893112     -6.971571      7.342853
  H      -3.494450     -5.740344      8.461623
  H      -3.474535     -4.021119      6.727389
  H      -1.171165     -3.549023      6.500648
  H      -1.547774     -4.174337      8.111320
  H      -0.908506     -6.713784      8.576423
  H       0.911806     -8.348588      8.282655
  H       3.396927     -8.211444      5.460522
  H       2.564274     -9.339764      6.543649
  H       3.510908     -9.890770      8.621947
  H       5.223527     -9.529894     10.384138
  H       6.717860     -7.537516     10.283922
  H       6.484546     -5.913954      8.406435
  H       4.766815     -6.271778      6.655999
  H       2.473114     -6.038578      5.009855
  H       0.645368     -4.398480      5.298182
  N      -4.383115     -2.676653      4.748475
  N      -4.629036     -1.571947      5.415831
  H      -5.088337     -0.824085      4.889548
  H      -4.963334     -1.693831      6.375212
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.659147399988
  N      -3.274102     -3.476879      2.170282
  C      -2.879137     -4.390145      1.094290
  C      -2.623100     -5.765870      1.671374
  N      -3.655137     -6.077943      2.691443
  C      -4.957538     -6.446885      2.083077
  C      -6.068142     -6.175021      3.080839
  N      -5.863252     -4.860276      3.695055
  Mo     -4.035060     -4.146790      3.854451
  N      -2.912991     -5.165168      5.116005
  C      -2.249893     -6.394565      4.653490
  C      -3.165058     -7.090823      3.661694
  H      -2.040716     -7.072068      5.492113
  H      -1.271631     -6.163338      4.202182
  H      -4.035744     -7.495475      4.194433
  H      -2.661726     -7.919411      3.134491
  H      -7.033646     -6.215458      2.550691
  H      -6.103260     -6.963815      3.854631
  H      -5.097868     -5.808751      1.200325
  H      -4.947509     -7.499588      1.753381
  H      -1.955027     -4.040588      0.609755
  H      -3.658998     -4.420985      0.311580
  H      -1.650272     -5.761458      2.179318
  H      -2.602151     -6.543302      0.889043
  C      -3.323374     -1.680917      0.400088
  C      -3.102901     -2.030688      1.872098
  C      -1.737896     -1.522205      2.416546
  C      -0.547409     -2.331538      1.981988
  C      -0.148538     -3.446482      2.733761
  C       0.901718     -4.260795      2.314970
  C       1.606755     -3.979206      1.137194
  C       2.790668     -4.824361      0.717766
  C       4.083367     -4.331894      1.339270
  C       4.931381     -3.466831      0.637494
  C       6.101215     -2.979942      1.225731
  C       6.440379     -3.354137      2.527367
  C       5.603785     -4.221055      3.235598
  C       4.436242     -4.703386      2.643648
  C       1.224987     -2.853486      0.396222
  C       0.164810     -2.044228      0.809360
  C      -7.844889     -5.124141      5.194126
  C      -7.081913     -4.222180      4.223445
  C      -7.976112     -3.694144      3.072491
  C      -9.014231     -2.724268      3.569221
  C     -10.336628     -3.120065      3.815544
  C     -11.270579     -2.223632      4.330790
  C     -10.917541     -0.896700      4.614244
  C     -11.934394      0.065722      5.190500
  C     -12.433702     -0.367340      6.552715
  C     -13.734438     -0.855574      6.723963
  C     -14.180143     -1.282311      7.978079
  C     -13.327226     -1.223626      9.081042
  C     -12.026712     -0.735007      8.922120
  C     -11.585456     -0.313030      7.668290
  C      -9.599991     -0.497158      4.361376
  C      -8.663954     -1.396717      3.847839
  C      -3.480178     -6.008580      7.393739
  C      -2.845937     -4.884371      6.568997
  C      -1.437515     -4.450055      7.056451
  C      -0.304010     -5.433734      6.919388
  C      -0.194048     -6.566632      7.742007
  C       0.843548     -7.482113      7.569814
  C       1.818567     -7.294357      6.579247
  C       2.969067     -8.265277      6.427625
  C       4.036372     -8.052749      7.483252
  C       4.145825     -8.927729      8.570644
  C       5.103845     -8.717010      9.565731
  C       5.967548     -7.623837      9.484554
  C       5.868048     -6.745102      8.401770
  C       4.909790     -6.959024      7.410715
  C       1.727955     -6.148279      5.781929
  C       0.687700     -5.234623      5.951494
  H      -4.295351     -2.049656      0.043645
  H      -2.537529     -2.082092     -0.253102
  H      -3.318039     -0.587609      0.291559
  H      -3.874704     -1.499633      2.445731
  H      -1.625601     -0.470807      2.107873
  H      -1.799642     -1.538203      3.515448
  H      -0.684302     -3.683772      3.655427
  H       1.185216     -5.126794      2.917562
  H       2.884918     -4.801074     -0.377678
  H       2.618740     -5.870548      1.012810
  H       4.675334     -3.176132     -0.384127
  H       6.752782     -2.310212      0.661825
  H       7.356128     -2.977950      2.985693
  H       5.865241     -4.527370      4.250348
  H       3.789743     -5.384457      3.201856
  H       1.769008     -2.602792     -0.517372
  H      -0.109392     -1.171553      0.211991
  H      -7.182562     -5.475148      5.998647
  H      -8.673329     -4.563702      5.647528
  H      -8.274886     -6.000949      4.689298
  H      -6.742890     -3.339136      4.781784
  H      -7.315544     -3.194419      2.346562
  H      -8.461755     -4.536164      2.555669
  H     -10.637644     -4.148360      3.600760
  H     -12.291839     -2.560080      4.523480
  H     -11.479555      1.065734      5.260382
  H     -12.791770      0.151177      4.504785
  H     -14.407987     -0.897100      5.864592
  H     -15.198677     -1.657173      8.092968
  H     -13.674190     -1.552015     10.061952
  H     -11.355949     -0.679206      9.781477
  H     -10.566845      0.064718      7.549122
  H      -9.306933      0.536263      4.561996
  H      -7.643121     -1.057933      3.647194
  H      -4.510215     -6.187815      7.054290
  H      -2.926615     -6.954374      7.329923
  H      -3.511693     -5.718965      8.453565
  H      -3.473904     -3.995644      6.722272
  H      -1.176322     -3.530161      6.511691
  H      -1.556216     -4.168670      8.116436
  H      -0.919405     -6.730439      8.541116
  H       0.908784     -8.351175      8.228657
  H       3.409045     -8.154411      5.424963
  H       2.591735     -9.295662      6.509052
  H       3.476644     -9.789102      8.635277
  H       5.178101     -9.412153     10.403856
  H       6.718979     -7.458224     10.258002
  H       6.543494     -5.890993      8.327388
  H       4.837173     -6.264156      6.569960
  H       2.488983     -5.966154      5.019557
  H       0.647944     -4.345849      5.319163
  N      -4.379406     -2.658809      4.742561
  N      -4.610437     -1.554587      5.417092
  H      -5.052992     -0.794524      4.892323
  H      -4.956610     -1.678594      6.372887
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.659281721945
  N      -3.267925     -3.455320      2.148804
  C      -2.880776     -4.369580      1.070404
  C      -2.631085     -5.747532      1.644554
  N      -3.662184     -6.056882      2.666152
  C      -4.965156     -6.422340      2.059068
  C      -6.073894     -6.148270      3.056789
  N      -5.867510     -4.834041      3.670331
  Mo     -4.037388     -4.124870      3.828864
  N      -2.913471     -5.140781      5.091165
  C      -2.255357     -6.374487      4.627820
  C      -3.173517     -7.069669      3.636922
  H      -2.051502     -7.054387      5.465871
  H      -1.276343     -6.145409      4.178421
  H      -4.044167     -7.470189      4.172658
  H      -2.673225     -7.901629      3.112087
  H      -7.037492     -6.188098      2.522500
  H      -6.112043     -6.935235      3.832036
  H      -5.104242     -5.782147      1.177553
  H      -4.959405     -7.474811      1.728354
  H      -1.953795     -4.027194      0.586211
  H      -3.662140     -4.391891      0.289002
  H      -1.658527     -5.746104      2.152955
  H      -2.612286     -6.523921      0.861185
  C      -3.293734     -1.653708      0.385041
  C      -3.075547     -2.011014      1.855875
  C      -1.706326     -1.522595      2.405907
  C      -0.524955     -2.347780      1.975591
  C      -0.138576     -3.464380      2.730569
  C       0.901016     -4.293010      2.313449
  C       1.607908     -4.024439      1.134153
  C       2.779044     -4.888625      0.716245
  C       4.067609     -4.443552      1.378887
  C       4.896930     -3.496625      0.766150
  C       6.058933     -3.050019      1.398887
  C       6.410099     -3.548661      2.655045
  C       5.593962     -4.499810      3.272287
  C       4.432969     -4.940598      2.636375
  C       1.241809     -2.894822      0.392153
  C       0.191309     -2.071941      0.802925
  C      -7.836982     -5.106532      5.183334
  C      -7.084795     -4.200283      4.208695
  C      -7.987920     -3.673035      3.065022
  C      -9.029941     -2.712858      3.572193
  C     -10.350194     -3.115258      3.816469
  C     -11.285795     -2.227395      4.342956
  C     -10.936096     -0.903183      4.641182
  C     -11.953327      0.049563      5.232818
  C     -12.442289     -0.399583      6.593534
  C     -13.734188     -0.910003      6.764802
  C     -14.168878     -1.353730      8.016638
  C     -13.313647     -1.290135      9.117223
  C     -12.022037     -0.778887      8.958378
  C     -11.591814     -0.339813      7.706865
  C      -9.620584     -0.496660      4.389911
  C      -8.683230     -1.387168      3.863814
  C      -3.506243     -5.991862      7.359454
  C      -2.855201     -4.868783      6.546570
  C      -1.450140     -4.439247      7.043718
  C      -0.309842     -5.413271      6.898891
  C      -0.194283     -6.560909      7.699480
  C       0.858157     -7.458287      7.521057
  C       1.839979     -7.238909      6.543309
  C       3.011266     -8.184485      6.385549
  C       4.065071     -7.962366      7.451709
  C       4.141684     -8.813359      8.561260
  C       5.081072     -8.591428      9.570809
  C       5.958673     -7.509810      9.483072
  C       5.891935     -6.655926      8.378562
  C       4.952910     -6.882148      7.371951
  C       1.739075     -6.080870      5.765472
  C       0.685327     -5.185096      5.942215
  H      -4.273057     -2.004863      0.030957
  H      -2.518011     -2.068183     -0.271771
  H      -3.269528     -0.560401      0.279673
  H      -3.841000     -1.472024      2.430996
  H      -1.578019     -0.472585      2.098317
  H      -1.771795     -1.541318      3.504331
  H      -0.675812     -3.692142      3.653608
  H       1.174222     -5.158665      2.921028
  H       2.895500     -4.835465     -0.376175
  H       2.577851     -5.937641      0.979572
  H       4.632921     -3.109263     -0.220774
  H       6.696779     -2.315153      0.904690
  H       7.320888     -3.204245      3.146994
  H       5.866636     -4.905496      4.248623
  H       3.805873     -5.695421      3.117133
  H       1.788255     -2.653098     -0.522385
  H      -0.070330     -1.196781      0.203600
  H      -7.168532     -5.455348      5.983749
  H      -8.666190     -4.550764      5.640869
  H      -8.264553     -5.985676      4.680745
  H      -6.741803     -3.316708      4.763888
  H      -7.334577     -3.164228      2.338925
  H      -8.468989     -4.516161      2.545804
  H     -10.648256     -4.142440      3.592310
  H     -12.305540     -2.569059      4.534451
  H     -11.499985      1.049504      5.311457
  H     -12.815104      0.138609      4.553268
  H     -14.409901     -0.955387      5.907313
  H     -15.180908     -1.745757      8.131740
  H     -13.652232     -1.631870     10.096497
  H     -11.349655     -0.718432      9.816150
  H     -10.580175      0.056181      7.587680
  H      -9.329835      0.535192      4.601571
  H      -7.664057     -1.042728      3.664649
  H      -4.538294     -6.151590      7.016211
  H      -2.968526     -6.946497      7.285626
  H      -3.535108     -5.712141      8.421909
  H      -3.477522     -3.975786      6.701155
  H      -1.189022     -3.514519      6.507557
  H      -1.573460     -4.168103      8.106007
  H      -0.922803     -6.748233      8.490539
  H       0.929005     -8.337707      8.165259
  H       3.454283     -8.049383      5.387709
  H       2.654440     -9.223169      6.454394
  H       3.464080     -9.667809      8.630625
  H       5.131107     -9.268616     10.425259
  H       6.696232     -7.334597     10.267654
  H       6.579307     -5.811957      8.297752
  H       4.906647     -6.206421      6.513700
  H       2.506804     -5.870580      5.017444
  H       0.637025     -4.287754      5.322984
  N      -4.375580     -2.639810      4.724011
  N      -4.590528     -1.536298      5.406626
  H      -5.029448     -0.767248      4.890039
  H      -4.930426     -1.659883      6.365801
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.659715648717
  N      -3.256093     -3.437982      2.157756
  C      -2.869245     -4.351016      1.078619
  C      -2.622821     -5.729790      1.651511
  N      -3.657798     -6.039467      2.668377
  C      -4.958037     -6.404505      2.055711
  C      -6.071806     -6.131100      3.048188
  N      -5.867473     -4.817988      3.664053
  Mo     -4.039069     -4.106958      3.831208
  N      -2.918573     -5.123124      5.095797
  C      -2.258099     -6.355469      4.634510
  C      -3.172457     -7.050937      3.641096
  H      -2.056132     -7.034531      5.473701
  H      -1.277700     -6.125075      4.188389
  H      -4.044563     -7.451920      4.174351
  H      -2.669848     -7.882772      3.118317
  H      -7.033023     -6.169633      2.509567
  H      -6.114336     -6.919093      3.822234
  H      -5.093169     -5.763837      1.173850
  H      -4.950995     -7.456723      1.723990
  H      -1.940729     -4.009080      0.596954
  H      -3.649178     -4.370562      0.295752
  H      -1.651867     -5.729380      2.163123
  H      -2.601967     -6.505285      0.867311
  C      -3.274002     -1.630441      0.401321
  C      -3.053093     -1.994031      1.869944
  C      -1.676938     -1.518526      2.415308
  C      -0.503303     -2.348950      1.973315
  C      -0.114874     -3.467223      2.724961
  C       0.915008     -4.302624      2.298012
  C       1.608831     -4.040824      1.109142
  C       2.766315     -4.916822      0.674675
  C       4.052838     -4.532529      1.378077
  C       4.863396     -3.507453      0.875209
  C       6.018443     -3.113972      1.553308
  C       6.380650     -3.741777      2.747332
  C       5.585098     -4.772397      3.253112
  C       4.432926     -5.163614      2.569477
  C       1.242031     -2.908583      0.371126
  C       0.202637     -2.077277      0.793785
  C      -7.834818     -5.097559      5.179209
  C      -7.085868     -4.187990      4.205366
  C      -7.991311     -3.660225      3.063654
  C      -9.037908     -2.706567      3.574405
  C     -10.358137     -3.114084      3.810361
  C     -11.298281     -2.232289      4.339235
  C     -10.953058     -0.909461      4.648716
  C     -11.974851      0.036983      5.243282
  C     -12.466980     -0.423073      6.599294
  C     -13.754514     -0.947922      6.760611
  C     -14.191602     -1.402539      8.007682
  C     -13.343345     -1.335475      9.113510
  C     -12.056486     -0.809405      8.964792
  C     -11.623723     -0.359483      7.717899
  C      -9.637348     -0.498009      4.406123
  C      -8.695625     -1.382244      3.877380
  C      -3.507110     -5.977995      7.363192
  C      -2.862299     -4.851123      6.550738
  C      -1.458732     -4.416183      7.048160
  C      -0.312264     -5.382312      6.894949
  C      -0.195578     -6.541433      7.678394
  C       0.862048     -7.431183      7.492011
  C       1.850814     -7.189972      6.526773
  C       3.027421     -8.127716      6.358971
  C       4.085895     -7.900826      7.419695
  C       4.147692     -8.728404      8.548023
  C       5.090166     -8.500057      9.552979
  C       5.986561     -7.435778      9.441795
  C       5.935653     -6.606298      8.318330
  C       4.992709     -6.838538      7.316392
  C       1.750263     -6.019363      5.767646
  C       0.689059     -5.133558      5.948945
  H      -4.258373     -1.971475      0.051136
  H      -2.505278     -2.050530     -0.260455
  H      -3.239859     -0.537094      0.298669
  H      -3.812309     -1.451189      2.449921
  H      -1.542976     -0.467725      2.113296
  H      -1.736296     -1.542618      3.514178
  H      -0.642403     -3.690094      3.654736
  H       1.193096     -5.165201      2.908429
  H       2.900317     -4.820549     -0.412950
  H       2.537419     -5.971016      0.889934
  H       4.589324     -3.015006     -0.060853
  H       6.641520     -2.316432      1.144654
  H       7.285559     -3.436797      3.275146
  H       5.869167     -5.282191      4.175918
  H       3.821352     -5.980827      2.960695
  H       1.776760     -2.673006     -0.551965
  H      -0.060417     -1.201363      0.195955
  H      -7.164848     -5.445869      5.978616
  H      -8.665256     -4.544824      5.638322
  H      -8.260731     -5.977128      4.675495
  H      -6.743523     -3.304968      4.761681
  H      -7.339942     -3.145759      2.339688
  H      -8.468644     -4.503074      2.540430
  H     -10.652928     -4.140179      3.576682
  H     -12.318162     -2.577775      4.523333
  H     -11.524171      1.037453      5.330145
  H     -12.834631      0.128690      4.561463
  H     -14.425165     -0.995496      5.899143
  H     -15.200232     -1.805657      8.115087
  H     -13.683908     -1.685761     10.089185
  H     -11.389788     -0.745792      9.826895
  H     -10.615781      0.048336      7.606569
  H      -9.349937      0.533019      4.626631
  H      -7.676383     -1.033763      3.685261
  H      -4.539417     -6.140965      7.021984
  H      -2.966232     -6.930763      7.286859
  H      -3.534369     -5.700279      8.426328
  H      -3.488748     -3.961306      6.705109
  H      -1.204089     -3.485903      6.518214
  H      -1.581842     -4.152652      8.112376
  H      -0.930404     -6.747042      8.459237
  H       0.930377     -8.322624      8.119950
  H       3.463755     -7.985414      5.359140
  H       2.677933     -9.169029      6.425597
  H       3.455805     -9.569739      8.636158
  H       5.128247     -9.158665     10.422543
  H       6.726645     -7.255599     10.222996
  H       6.637797     -5.776433      8.218934
  H       4.958755     -6.181885      6.443038
  H       2.523745     -5.789230      5.031482
  H       0.640449     -4.227717      5.341700
  N      -4.377843     -2.622917      4.729094
  N      -4.583343     -1.520008      5.416962
  H      -5.011676     -0.745024      4.902174
  H      -4.931507     -1.645797      6.371971
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660060815138
  N      -3.243388     -3.419418      2.167258
  C      -2.856504     -4.330935      1.087254
  C      -2.613133     -5.710587      1.658620
  N      -3.652065     -6.020958      2.670541
  C      -4.949408     -6.385693      2.052070
  C      -6.068368     -6.113317      3.039178
  N      -5.866417     -4.801395      3.657622
  Mo     -4.039924     -4.088232      3.833759
  N      -2.922808     -5.104679      5.100569
  C      -2.259712     -6.335457      4.641208
  C      -3.170006     -7.031203      3.645068
  H      -2.059610     -7.013782      5.481445
  H      -1.277932     -6.103495      4.198518
  H      -4.043554     -7.432911      4.175652
  H      -2.664869     -7.862725      3.124266
  H      -7.027109     -6.150620      2.496111
  H      -6.115233     -6.902488      3.811845
  H      -5.080583     -5.744420      1.169974
  H      -4.940832     -7.437595      1.719163
  H      -1.926464     -3.989177      0.608308
  H      -3.634894     -4.347710      0.302826
  H      -1.643829     -5.711108      2.173557
  H      -2.589963     -6.485031      0.873449
  C      -3.253413     -1.605767      0.418462
  C      -3.029958     -1.975844      1.884814
  C      -1.647134     -1.513321      2.425757
  C      -0.481419     -2.348919      1.972114
  C      -0.091341     -3.468963      2.720437
  C       0.928558     -4.311265      2.283967
  C       1.609357     -4.056290      1.085813
  C       2.752646     -4.944319      0.635252
  C       4.034796     -4.623053      1.377203
  C       4.826554     -3.532821      0.995173
  C       5.972194     -3.196078      1.717397
  C       6.342860     -3.944220      2.837689
  C       5.567972     -5.040927      3.220858
  C       4.427256     -5.378230      2.489950
  C       1.242317     -2.921322      0.351710
  C       0.214346     -2.081428      0.785954
  C      -7.831763     -5.088704      5.174605
  C      -7.086108     -4.175506      4.201826
  C      -7.993825     -3.647215      3.062050
  C      -9.045222     -2.700405      3.576383
  C     -10.365332     -3.113258      3.803758
  C     -11.310226     -2.237827      4.335022
  C     -10.969793     -0.916477      4.656017
  C     -11.996379      0.023337      5.253518
  C     -12.491700     -0.447953      6.604594
  C     -13.774601     -0.987367      6.755603
  C     -14.214082     -1.453155      7.997686
  C     -13.373065     -1.382776      9.108890
  C     -12.091240     -0.841760      8.970657
  C     -11.655940     -0.380703      7.728604
  C      -9.653981     -0.499883      4.422362
  C      -8.707678     -1.377545      3.890975
  C      -3.507071     -5.963816      7.366907
  C      -2.868672     -4.832952      6.555083
  C      -1.466685     -4.392481      7.052842
  C      -0.314015     -5.350487      6.891094
  C      -0.195954     -6.520950      7.657016
  C       0.866853     -7.402881      7.462542
  C       1.862247     -7.139874      6.510193
  C       3.044190     -8.069530      6.332199
  C       4.107279     -7.837763      7.387450
  C       4.154845     -8.641223      8.534048
  C       5.100402     -8.406299      9.534306
  C       6.014988     -7.359928      9.400093
  C       5.979295     -6.555596      8.258224
  C       5.032446     -6.793982      7.261046
  C       1.761782     -5.956867      5.770223
  C       0.693199     -5.081133      5.956079
  H      -4.242634     -1.936726      0.072072
  H      -2.491635     -2.031183     -0.248243
  H      -3.209459     -0.512462      0.318649
  H      -3.783025     -1.429373      2.469610
  H      -1.507424     -0.461741      2.129546
  H      -1.700564     -1.543038      3.524998
  H      -0.609263     -3.686913      3.656727
  H       1.211359     -5.170831      2.897147
  H       2.905865     -4.806377     -0.445503
  H       2.495718     -6.000689      0.802395
  H       4.544302     -2.942828      0.119882
  H       6.580519     -2.346032      1.403002
  H       7.239914     -3.681691      3.400825
  H       5.861632     -5.646874      4.080358
  H       3.831315     -6.246989      2.782869
  H       1.765341     -2.691924     -0.579670
  H      -0.049858     -1.204689      0.189611
  H      -7.160313     -5.436506      5.973035
  H      -8.663594     -4.539255      5.635276
  H      -8.255774     -5.968691      4.669551
  H      -6.744663     -3.293069      4.759463
  H      -7.344460     -3.126855      2.340413
  H      -8.467195     -4.489750      2.534612
  H     -10.656603     -4.138187      3.560352
  H     -12.330158     -2.587292      4.511514
  H     -11.548585      1.024338      5.348840
  H     -12.854101      0.117702      4.569376
  H     -14.439997     -1.037021      5.890052
  H     -15.219103     -1.867470      8.097117
  H     -13.715603     -1.741838     10.080793
  H     -11.430447     -0.775113      9.837199
  H     -10.651919      0.039037      7.625413
  H      -9.370152      0.530255      4.651927
  H      -7.688450     -1.024860      3.706114
  H      -4.539581     -6.130161      7.027679
  H      -2.962877     -6.914600      7.287946
  H      -3.532789     -5.688258      8.430755
  H      -3.499389     -3.946470      6.709373
  H      -1.218689     -3.456622      6.529291
  H      -1.589520     -4.136742      8.118977
  H      -0.936819     -6.744825      8.427287
  H       0.932916     -8.306169      8.073768
  H       3.473708     -7.919915      5.330436
  H       2.702194     -9.113467      6.396471
  H       3.449133     -9.468993      8.640644
  H       5.127000     -9.045755     10.418574
  H       6.757594     -7.174653     10.177829
  H       6.695727     -5.740295      8.140589
  H       5.010317     -6.156985      6.373021
  H       2.540699     -5.706975      5.046339
  H       0.644151     -4.166861      5.361082
  N      -4.379677     -2.605435      4.734602
  N      -4.575973     -1.503337      5.427810
  H      -4.993737     -0.722586      4.914881
  H      -4.932517     -1.631292      6.378514
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660287090015
  N      -3.235390     -3.409677      2.173929
  C      -2.847055     -4.321492      1.095083
  C      -2.600367     -5.699340      1.668857
  N      -3.641389     -6.010315      2.677947
  C      -4.936548     -6.380606      2.056406
  C      -6.061067     -6.109685      3.039521
  N      -5.863293     -4.796513      3.657466
  Mo     -4.040162     -4.076016      3.837573
  N      -2.923473     -5.088683      5.106939
  C      -2.253046     -6.314517      4.651749
  C      -3.157947     -7.015294      3.655969
  H      -2.048389     -6.987901      5.494719
  H      -1.271436     -6.078166      4.208912
  H      -4.031061     -7.420242      4.185383
  H      -2.647856     -7.844594      3.136698
  H      -7.019390     -6.148990      2.496450
  H      -6.107766     -6.899250      3.812046
  H      -5.067118     -5.742250      1.172000
  H      -4.922950     -7.433120      1.725561
  H      -1.919081     -3.976224      0.614612
  H      -3.626153     -4.342535      0.311480
  H      -1.631156     -5.696847      2.184295
  H      -2.575355     -6.475101      0.885094
  C      -3.249303     -1.593140      0.428408
  C      -3.021323     -1.965993      1.892787
  C      -1.632881     -1.506237      2.425365
  C      -0.471541     -2.343402      1.962837
  C      -0.076558     -3.461523      2.712281
  C       0.939902     -4.306281      2.273043
  C       1.610333     -4.057562      1.067377
  C       2.748649     -4.950073      0.611710
  C       4.018119     -4.681219      1.396096
  C       4.784216     -3.535568      1.142898
  C       5.914590     -3.249995      1.909093
  C       6.295716     -4.104019      2.947983
  C       5.547876     -5.255392      3.201856
  C       4.422304     -5.542317      2.425578
  C       1.236653     -2.925954      0.329911
  C       0.214461     -2.081285      0.769800
  C      -7.827172     -5.087828      5.176960
  C      -7.084443     -4.174119      4.202581
  C      -7.995970     -3.648868      3.063447
  C      -9.049148     -2.703989      3.579012
  C     -10.369521     -3.119268      3.802898
  C     -11.317107     -2.245759      4.333573
  C     -10.979139     -0.924120      4.657298
  C     -12.008788      0.014136      5.253071
  C     -12.507913     -0.459914      6.602016
  C     -13.787709     -1.009688      6.745849
  C     -14.230924     -1.478082      7.985847
  C     -13.397018     -1.399945      9.102248
  C     -12.118743     -0.848382      8.971339
  C     -11.679477     -0.384794      7.731199
  C      -9.662861     -0.505549      4.427667
  C      -8.714007     -1.381262      3.897349
  C      -3.494671     -5.949578      7.375621
  C      -2.870986     -4.813528      6.559753
  C      -1.469311     -4.365789      7.057084
  C      -0.312881     -5.319445      6.886592
  C      -0.199106     -6.500362      7.637054
  C       0.862768     -7.381583      7.434320
  C       1.864562     -7.105474      6.493180
  C       3.044408     -8.036468      6.306097
  C       4.118976     -7.801938      7.349943
  C       4.163450     -8.579973      8.514304
  C       5.122693     -8.338368      9.499982
  C       6.054948     -7.311689      9.333195
  C       6.023106     -6.533119      8.173718
  C       5.061418     -6.777086      7.191601
  C       1.772446     -5.910350      5.770522
  C       0.702906     -5.036231      5.962612
  H      -4.240938     -1.921932      0.086536
  H      -2.490959     -2.018911     -0.242526
  H      -3.203504     -0.499768      0.329216
  H      -3.770698     -1.419326      2.482299
  H      -1.492713     -0.454611      2.130822
  H      -1.680535     -1.535913      3.525336
  H      -0.587147     -3.674349      3.653767
  H       1.231267     -5.160028      2.891607
  H       2.925946     -4.779015     -0.460873
  H       2.470526     -6.007296      0.735682
  H       4.492138     -2.859246      0.335770
  H       6.502314     -2.355273      1.695132
  H       7.180206     -3.880046      3.546863
  H       5.851454     -5.943346      3.993309
  H       3.844905     -6.451069      2.618281
  H       1.750335     -2.702724     -0.608275
  H      -0.054032     -1.206881      0.171645
  H      -7.154096     -5.432947      5.975151
  H      -8.659784     -4.540012      5.638527
  H      -8.250327     -5.969186      4.672634
  H      -6.745704     -3.290825      4.760107
  H      -7.348820     -3.128316      2.339786
  H      -8.469226     -4.492429      2.537367
  H     -10.659090     -4.143824      3.555648
  H     -12.337272     -2.596594      4.506260
  H     -11.563276      1.016007      5.350352
  H     -12.864639      0.108577      4.566400
  H     -14.447905     -1.064831      5.876498
  H     -15.233332     -1.900323      8.079662
  H     -13.742450     -1.761103     10.072501
  H     -11.463780     -0.775631      9.841977
  H     -10.678197      0.043168      7.633708
  H      -9.381025      0.524702      4.659708
  H      -7.694641     -1.027111      3.715544
  H      -4.526605     -6.127840      7.040461
  H      -2.939874     -6.893904      7.296747
  H      -3.519088     -5.673343      8.439510
  H      -3.509432     -3.933132      6.711870
  H      -1.228190     -3.424097      6.540062
  H      -1.590639     -4.117743      8.125014
  H      -0.947467     -6.736486      8.396604
  H       0.921964     -8.296216      8.029574
  H       3.465552     -7.885391      5.300569
  H       2.703765     -9.080903      6.368993
  H       3.443898     -9.392060      8.646856
  H       5.146084     -8.957416     10.398877
  H       6.807810     -7.121991     10.100126
  H       6.752487     -5.733238      8.031179
  H       5.041192     -6.160614      6.289641
  H       2.556097     -5.648195      5.055386
  H       0.660347     -4.111599      5.382362
  N      -4.384103     -2.590913      4.734345
  N      -4.576827     -1.486476      5.425699
  H      -4.975550     -0.703668      4.906070
  H      -4.958936     -1.612633      6.363890
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660399912183
  N      -3.233062     -3.417751      2.176597
  C      -2.846583     -4.328889      1.096406
  C      -2.597531     -5.706709      1.669010
  N      -3.637908     -6.017873      2.678793
  C      -4.933566     -6.388951      2.057474
  C      -6.058608     -6.119283      3.041259
  N      -5.862231     -4.805631      3.659822
  Mo     -4.039622     -4.082880      3.840788
  N      -2.929496     -5.101384      5.110326
  C      -2.251069     -6.320631      4.652882
  C      -3.152725     -7.023066      3.655845
  H      -2.038557     -6.992926      5.494461
  H      -1.271645     -6.076899      4.208111
  H      -4.024952     -7.432084      4.183743
  H      -2.639183     -7.848478      3.133821
  H      -7.018525     -6.159604      2.501500
  H      -6.102116     -6.909669      3.813255
  H      -5.065106     -5.750921      1.172981
  H      -4.918680     -7.441379      1.726607
  H      -1.921512     -3.980670      0.612675
  H      -3.628828     -4.351486      0.315982
  H      -1.626700     -5.705132      2.181336
  H      -2.576031     -6.482001      0.884689
  C      -3.262470     -1.602814      0.430013
  C      -3.026713     -1.973600      1.893518
  C      -1.636075     -1.507063      2.415791
  C      -0.475377     -2.341595      1.947498
  C      -0.068551     -3.453175      2.700756
  C       0.952974     -4.292192      2.262009
  C       1.612247     -4.047042      1.049406
  C       2.755853     -4.932528      0.595489
  C       4.017100     -4.674205      1.396716
  C       4.759298     -3.502019      1.197189
  C       5.888045     -3.231652      1.970825
  C       6.291813     -4.127756      2.965155
  C       5.566958     -5.303896      3.166638
  C       4.441435     -5.574967      2.383540
  C       1.222050     -2.925833      0.304036
  C       0.198979     -2.083622      0.746687
  C      -7.829848     -5.098394      5.174830
  C      -7.083835     -4.184004      4.203541
  C      -7.994093     -3.655673      3.064189
  C      -9.042103     -2.705447      3.580697
  C     -10.364728     -3.114305      3.804218
  C     -11.307914     -2.236252      4.335672
  C     -10.963318     -0.916340      4.660018
  C     -11.988839      0.026786      5.255387
  C     -12.494526     -0.447243      6.601991
  C     -13.780305     -0.984487      6.741605
  C     -14.230918     -1.451863      7.979429
  C     -13.398576     -1.385219      9.097916
  C     -12.114416     -0.846331      8.971222
  C     -11.667686     -0.383817      7.733155
  C      -9.644776     -0.504199      4.430690
  C      -8.700272     -1.384675      3.900414
  C      -3.496381     -5.973654      7.375810
  C      -2.885455     -4.827998      6.563529
  C      -1.488373     -4.369263      7.068507
  C      -0.325208     -5.315287      6.897851
  C      -0.207626     -6.497060      7.646683
  C       0.856712     -7.374754      7.442423
  C       1.859010     -7.092759      6.504073
  C       3.039389     -8.022441      6.314075
  C       4.116180     -7.789871      7.356270
  C       4.179576     -8.580649      8.510945
  C       5.147418     -8.341372      9.488935
  C       6.069407     -7.304899      9.324017
  C       6.018387     -6.512758      8.174435
  C       5.047545     -6.753663      7.200510
  C       1.766878     -5.894810      5.785522
  C       0.693825     -5.024472      5.978985
  H      -4.254925     -1.935193      0.093792
  H      -2.506216     -2.026613     -0.244534
  H      -3.220454     -0.509444      0.329210
  H      -3.774855     -1.429429      2.486533
  H      -1.501577     -0.455825      2.117660
  H      -1.677434     -1.532626      3.516222
  H      -0.571352     -3.662681      3.647192
  H       1.258706     -5.137771      2.885058
  H       2.943116     -4.751586     -0.473895
  H       2.476835     -5.991525      0.704319
  H       4.448197     -2.791524      0.427461
  H       6.456300     -2.315459      1.799246
  H       7.174321     -3.915684      3.571226
  H       5.887875     -6.023356      3.922294
  H       3.878729     -6.500080      2.537626
  H       1.727411     -2.706245     -0.639544
  H      -0.079718     -1.214917      0.144943
  H      -7.158055     -5.448400      5.971923
  H      -8.660433     -4.549351      5.638648
  H      -8.256506     -5.976242      4.667147
  H      -6.747059     -3.302085      4.764277
  H      -7.345149     -3.139639      2.338886
  H      -8.472554     -4.497410      2.539913
  H     -10.659650     -4.136861      3.555193
  H     -12.330070     -2.581534      4.507623
  H     -11.538699      1.026331      5.355187
  H     -12.842541      0.127413      4.566882
  H     -14.439347     -1.030330      5.870866
  H     -15.237729     -1.864211      8.069922
  H     -13.749618     -1.745689     10.066400
  H     -11.460577     -0.782939      9.843418
  H     -10.661762      0.033862      7.638967
  H      -9.357824      0.524463      4.663474
  H      -7.679056     -1.035898      3.718571
  H      -4.524259     -6.166954      7.036454
  H      -2.926896     -6.908876      7.298148
  H      -3.528644     -5.699698      8.440030
  H      -3.534932     -3.955778      6.714062
  H      -1.253473     -3.422697      6.557403
  H      -1.615140     -4.127995      8.137152
  H      -0.958815     -6.738606      8.401573
  H       0.917555     -8.291971      8.033572
  H       3.460726     -7.864040      5.309436
  H       2.701400     -9.068293      6.366574
  H       3.467502     -9.399459      8.642234
  H       5.184921     -8.969757     10.380838
  H       6.828330     -7.117698     10.085589
  H       6.738554     -5.704193      8.034285
  H       5.010479     -6.126900      6.306454
  H       2.549940     -5.627778      5.071351
  H       0.651430     -4.094942      5.406577
  N      -4.387558     -2.596675      4.733309
  N      -4.586087     -1.489259      5.419509
  H      -4.970128     -0.706025      4.889836
  H      -4.995660     -1.612498      6.346232
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660452968355
  N      -3.240739     -3.439518      2.184550
  C      -2.852932     -4.350604      1.104863
  C      -2.601238     -5.727432      1.678193
  N      -3.641238     -6.038783      2.688565
  C      -4.936499     -6.412198      2.067434
  C      -6.061671     -6.144144      3.051324
  N      -5.867446     -4.830080      3.669800
  Mo     -4.045652     -4.105485      3.849847
  N      -2.937136     -5.123209      5.121108
  C      -2.254115     -6.339020      4.661942
  C      -3.154555     -7.043719      3.665626
  H      -2.036187     -7.011064      5.502392
  H      -1.276822     -6.090857      4.214981
  H      -4.026029     -7.454429      4.193425
  H      -2.639351     -7.867544      3.142732
  H      -7.022041     -6.186085      2.512494
  H      -6.103092     -6.934610      3.823382
  H      -5.069229     -5.775048      1.182489
  H      -4.919436     -7.464858      1.737458
  H      -1.929461     -4.000230      0.619705
  H      -3.636152     -4.376041      0.325469
  H      -1.629756     -5.725172      2.189467
  H      -2.580734     -6.503118      0.894244
  C      -3.281785     -1.629034      0.434373
  C      -3.042319     -1.995412      1.898486
  C      -1.653147     -1.520507      2.417364
  C      -0.488715     -2.350125      1.949781
  C      -0.072802     -3.455898      2.706836
  C       0.958189     -4.285661      2.272406
  C       1.616394     -4.037889      1.059612
  C       2.774889     -4.909162      0.616164
  C       4.023219     -4.636800      1.432569
  C       4.726702     -3.434871      1.274140
  C       5.841231     -3.150967      2.063118
  C       6.267943     -4.062627      3.033861
  C       5.581057     -5.267405      3.195115
  C       4.471921     -5.552995      2.393743
  C       1.214101     -2.924988      0.308380
  C       0.183052     -2.090795      0.747709
  C      -7.840624     -5.120614      5.178109
  C      -7.090041     -4.207571      4.208859
  C      -7.996695     -3.679187      3.066377
  C      -9.036227     -2.716989      3.577815
  C     -10.362106     -3.113372      3.804593
  C     -11.297778     -2.223905      4.330388
  C     -10.942298     -0.904529      4.645045
  C     -11.960261      0.051748      5.232356
  C     -12.474037     -0.408941      6.580519
  C     -13.768256     -0.925164      6.721500
  C     -14.227267     -1.379377      7.961162
  C     -13.394986     -1.320276      9.080154
  C     -12.102379     -0.802311      8.952059
  C     -11.647315     -0.352991      7.712161
  C      -9.620410     -0.504918      4.412622
  C      -8.683280     -1.396998      3.888715
  C      -3.496647     -5.999860      7.385675
  C      -2.894539     -4.849084      6.573968
  C      -1.499542     -4.382681      7.078573
  C      -0.332485     -5.323316      6.906319
  C      -0.205220     -6.501938      7.658765
  C       0.858938     -7.378247      7.447399
  C       1.851130     -7.097942      6.497844
  C       3.027035     -8.030292      6.292874
  C       4.120785     -7.796739      7.316713
  C       4.208449     -8.589411      8.468287
  C       5.194845     -8.349501      9.427493
  C       6.111405     -7.311060      9.246142
  C       6.036565     -6.517244      8.098843
  C       5.047282     -6.758543      7.143837
  C       1.751647     -5.901268      5.778439
  C       0.679072     -5.032142      5.979495
  H      -4.272741     -1.967767      0.099840
  H      -2.523865     -2.050110     -0.240051
  H      -3.245929     -0.535674      0.331116
  H      -3.792248     -1.453434      2.491265
  H      -1.524699     -0.469332      2.116125
  H      -1.692858     -1.542947      3.517927
  H      -0.573596     -3.665732      3.654421
  H       1.275633     -5.123921      2.899450
  H       2.972609     -4.724809     -0.450868
  H       2.507385     -5.971641      0.719562
  H       4.394926     -2.710570      0.526194
  H       6.379175     -2.211172      1.924324
  H       7.138520     -3.839871      3.653276
  H       5.919222     -5.998102      3.932501
  H       3.936556     -6.498713      2.516364
  H       1.718841     -2.703721     -0.635177
  H      -0.103259     -1.226531      0.143098
  H      -7.171531     -5.473172      5.976414
  H      -8.670442     -4.569341      5.640751
  H      -8.268940     -5.996726      4.668770
  H      -6.755205     -3.325478      4.770525
  H      -7.344249     -3.173541      2.336923
  H      -8.482886     -4.520508      2.548528
  H     -10.665710     -4.134956      3.561909
  H     -12.322885     -2.559303      4.504647
  H     -11.501144      1.047737      5.327077
  H     -12.811283      0.156224      4.541041
  H     -14.427265     -0.964787      5.850383
  H     -15.240553     -1.775416      8.052682
  H     -13.752527     -1.670428     10.050089
  H     -11.448366     -0.745005      9.824596
  H     -10.634768      0.048238      7.616892
  H      -9.325016      0.523050      4.638010
  H      -7.659147     -1.058154      3.704148
  H      -4.522181     -6.202736      7.044660
  H      -2.918195     -6.929760      7.308722
  H      -3.532952     -5.726181      8.449834
  H      -3.549657     -3.981128      6.724917
  H      -1.269952     -3.434941      6.567167
  H      -1.626907     -4.142594      8.147391
  H      -0.950931     -6.743679      8.419052
  H       0.926409     -8.294552      8.039293
  H       3.433755     -7.874118      5.281800
  H       2.688425     -9.075620      6.350862
  H       3.499915     -9.409191      8.612601
  H       5.250639     -8.978851     10.317819
  H       6.884830     -7.123979      9.993070
  H       6.752691     -5.707386      7.945750
  H       4.991736     -6.131394      6.250642
  H       2.527504     -5.635023      5.056698
  H       0.630168     -4.102762      5.407119
  N      -4.395752     -2.618353      4.740382
  N      -4.596613     -1.509505      5.423065
  H      -4.976107     -0.725172      4.891367
  H      -5.005725     -1.628413      6.350690
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660486044202
  N      -3.249659     -3.447379      2.188165
  C      -2.861675     -4.351778      1.102881
  C      -2.604671     -5.730691      1.668537
  N      -3.640372     -6.049465      2.681374
  C      -4.936475     -6.423470      2.062961
  C      -6.058104     -6.164069      3.052154
  N      -5.867405     -4.851868      3.675276
  Mo     -4.046592     -4.124813      3.853284
  N      -2.937738     -5.147824      5.119579
  C      -2.248090     -6.356638      4.649807
  C      -3.147932     -7.059668      3.651237
  H      -2.022770     -7.034367      5.483913
  H      -1.274508     -6.098654      4.201090
  H      -4.016684     -7.476165      4.178714
  H      -2.631062     -7.878529      3.122232
  H      -7.019745     -6.208002      2.515454
  H      -6.093648     -6.957456      3.821460
  H      -5.074385     -5.781994      1.181941
  H      -4.917635     -7.474503      1.727840
  H      -1.940168     -3.996610      0.617568
  H      -3.646765     -4.375212      0.325297
  H      -1.631568     -5.728923      2.176929
  H      -2.585400     -6.502286      0.880550
  C      -3.303688     -1.629380      0.445908
  C      -3.058186     -2.001616      1.907930
  C      -1.669944     -1.524359      2.426597
  C      -0.504042     -2.349181      1.954034
  C      -0.082222     -3.456896      2.704929
  C       0.950463     -4.280691      2.262837
  C       1.604900     -4.023790      1.049705
  C       2.767338     -4.887504      0.602007
  C       4.012662     -4.614491      1.422547
  C       4.681935     -3.388546      1.307010
  C       5.792859     -3.104768      2.100862
  C       6.249619     -4.041293      3.033860
  C       5.596767     -5.269666      3.151846
  C       4.492378     -5.554569      2.343944
  C       1.197518     -2.908458      0.305725
  C       0.164216     -2.080991      0.751945
  C      -7.844088     -5.147897      5.177450
  C      -7.091714     -4.232086      4.211988
  C      -7.996346     -3.703516      3.067965
  C      -9.028224     -2.731529      3.575935
  C     -10.355738     -3.117598      3.809808
  C     -11.283994     -2.218245      4.331620
  C     -10.919488     -0.898678      4.634318
  C     -11.929991      0.069031      5.215366
  C     -12.446566     -0.377206      6.567273
  C     -13.749984     -0.866858      6.716200
  C     -14.212319     -1.306583      7.959806
  C     -13.374082     -1.259227      9.074785
  C     -12.071996     -0.767883      8.938639
  C     -11.613786     -0.333062      7.694912
  C      -9.595932     -0.509245      4.394756
  C      -8.665973     -1.411436      3.875547
  C      -3.497523     -6.047222      7.373944
  C      -2.902014     -4.884435      6.574637
  C      -1.513445     -4.409044      7.086111
  C      -0.339598     -5.340610      6.916685
  C      -0.198602     -6.512895      7.676752
  C       0.872982     -7.380485      7.467148
  C       1.857694     -7.098178      6.510032
  C       3.040328     -8.021813      6.303713
  C       4.130225     -7.786248      7.330535
  C       4.231399     -8.595459      8.469162
  C       5.213881     -8.354371      9.432151
  C       6.112546     -7.298081      9.267261
  C       6.023942     -6.487504      8.132451
  C       5.039238     -6.730337      7.173465
  C       1.743247     -5.907962      5.782941
  C       0.663618     -5.047616      5.982342
  H      -4.294619     -1.969495      0.112536
  H      -2.546854     -2.045394     -0.232772
  H      -3.271387     -0.535435      0.347979
  H      -3.808943     -1.464823      2.504488
  H      -1.544868     -0.471679      2.128647
  H      -1.707308     -1.551665      3.527005
  H      -0.579771     -3.672985      3.652898
  H       1.274276     -5.121043      2.883525
  H       2.968271     -4.694716     -0.463115
  H       2.504463     -5.951859      0.695966
  H       4.325069     -2.644553      0.590534
  H       6.304290     -2.145860      1.996641
  H       7.117370     -3.819323      3.657549
  H       5.957171     -6.018903      3.859724
  H       3.981815     -6.517711      2.430816
  H       1.699521     -2.680664     -0.637772
  H      -0.127109     -1.214829      0.152434
  H      -7.176456     -5.504059      5.975496
  H      -8.673960     -4.597164      5.640699
  H      -8.272418     -6.021907      4.664678
  H      -6.759676     -3.350154      4.775780
  H      -7.342097     -3.206143      2.334526
  H      -8.488878     -4.544855      2.556122
  H     -10.666635     -4.139147      3.576067
  H     -12.310728     -2.545746      4.511787
  H     -11.463225      1.062212      5.302761
  H     -12.780602      0.174649      4.523689
  H     -14.413471     -0.897378      5.848080
  H     -15.232836     -1.682137      8.057481
  H     -13.734180     -1.598013     10.047839
  H     -11.412931     -0.720016      9.807980
  H     -10.593753      0.047226      7.593367
  H      -9.293391      0.518732      4.610683
  H      -7.640221     -1.080536      3.685148
  H      -4.519019     -6.257365      7.025130
  H      -2.909526     -6.971052      7.291961
  H      -3.542636     -5.782328      8.439957
  H      -3.564737     -4.022831      6.730639
  H      -1.288331     -3.459563      6.576076
  H      -1.647527     -4.171992      8.154866
  H      -0.938062     -6.755046      8.443096
  H       0.953159     -8.290902      8.066487
  H       3.447992     -7.858691      5.294201
  H       2.708066     -9.069417      6.357015
  H       3.536047     -9.428650      8.600751
  H       5.280361     -8.996588     10.312559
  H       6.883173     -7.110254     10.016928
  H       6.726652     -5.663658      7.991964
  H       4.972807     -6.090704      6.289538
  H       2.514582     -5.639587      5.057722
  H       0.601835     -4.122735      5.403754
  N      -4.400226     -2.642148      4.751058
  N      -4.607286     -1.535746      5.434095
  H      -5.001923     -0.753733      4.908612
  H      -4.992508     -1.654796      6.372598
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660514397748
  N      -3.247466     -3.445747      2.184740
  C      -2.858639     -4.351726      1.101487
  C      -2.601221     -5.729313      1.669926
  N      -3.636849     -6.046531      2.682995
  C      -4.933453     -6.420848      2.065975
  C      -6.054278     -6.159989      3.055956
  N      -5.862682     -4.846990      3.676810
  Mo     -4.041931     -4.119849      3.852215
  N      -2.933356     -5.142168      5.119142
  C      -2.244155     -6.351436      4.651123
  C      -3.144318     -7.055353      3.653866
  H      -2.018937     -7.027958      5.486283
  H      -1.270437     -6.094509      4.201897
  H      -4.013076     -7.471058      4.182012
  H      -2.627986     -7.875068      3.125776
  H      -7.016572     -6.204496      2.520582
  H      -6.089207     -6.952465      3.826272
  H      -5.072006     -5.780561      1.184177
  H      -4.915165     -7.472311      1.732018
  H      -1.937116     -3.996661      0.615966
  H      -3.643087     -4.377258      0.323323
  H      -1.628326     -5.726233      2.178671
  H      -2.581175     -6.502498      0.883520
  C      -3.305980     -1.632495      0.437436
  C      -3.059336     -1.999985      1.900285
  C      -1.671321     -1.518864      2.416495
  C      -0.504529     -2.346261      1.950336
  C      -0.085003     -3.449808      2.708585
  C       0.946532     -4.277941      2.272590
  C       1.603498     -4.028920      1.059096
  C       2.765370     -4.897537      0.619056
  C       4.010377     -4.618886      1.438959
  C       4.678315     -3.392577      1.318496
  C       5.786938     -3.103154      2.113560
  C       6.242230     -4.033565      3.053386
  C       5.591203     -5.262401      3.176178
  C       4.489501     -5.553169      2.366755
  C       1.198941     -2.917214      0.308017
  C       0.165636     -2.085979      0.747673
  C      -7.837659     -5.140010      5.181391
  C      -7.086426     -4.225984      4.213365
  C      -7.992558     -3.700194      3.069067
  C      -9.027073     -2.730450      3.576107
  C     -10.353032     -3.120708      3.812328
  C     -11.283961     -2.223641      4.333313
  C     -10.923784     -0.902225      4.633186
  C     -11.937094      0.062766      5.213754
  C     -12.450262     -0.382775      6.567199
  C     -13.752421     -0.874803      6.719378
  C     -14.211420     -1.313867      7.964481
  C     -13.371014     -1.263547      9.077696
  C     -12.070074     -0.770006      8.938284
  C     -11.615205     -0.335822      7.693095
  C      -9.601802     -0.508688      4.391450
  C      -8.669230     -1.408500      3.872711
  C      -3.494110     -6.042859      7.372538
  C      -2.899317     -4.879198      6.574150
  C      -1.511122     -4.404437      7.086773
  C      -0.338655     -5.337436      6.914943
  C      -0.200508     -6.511805      7.672304
  C       0.868676     -7.381764      7.460466
  C       1.853666     -7.100220      6.503357
  C       3.033499     -8.026844      6.294918
  C       4.127126     -7.792518      7.318269
  C       4.227128     -8.598599      8.459227
  C       5.212069     -8.358153      9.419977
  C       6.114369     -7.305756      9.250277
  C       6.027215     -6.498618      8.112881
  C       5.040046     -6.740611      7.156256
  C       1.741865     -5.908160      5.778797
  C       0.665053     -5.044914      5.980630
  H      -4.296337     -1.975259      0.105257
  H      -2.548337     -2.048839     -0.240301
  H      -3.275808     -0.538756      0.336389
  H      -3.810965     -1.462821      2.495527
  H      -1.546081     -0.467987      2.112640
  H      -1.709359     -1.539415      3.517123
  H      -0.584502     -3.659756      3.656819
  H       1.267604     -5.115960      2.898094
  H       2.967686     -4.714079     -0.447537
  H       2.501544     -5.960852      0.721349
  H       4.322478     -2.653029      0.596970
  H       6.297555     -2.144288      2.005165
  H       7.107760     -3.806702      3.678452
  H       5.949989     -6.006909      3.889714
  H       3.979912     -6.516475      2.457647
  H       1.701994     -2.696146     -0.636512
  H      -0.124664     -1.223625      0.142147
  H      -7.169445     -5.493415      5.980130
  H      -8.667862     -4.588881      5.643655
  H      -8.265440     -6.015740      4.670935
  H      -6.754049     -3.343027      4.775233
  H      -7.339746     -3.201768      2.335078
  H      -8.483333     -4.542989      2.557911
  H     -10.660613     -4.143829      3.581085
  H     -12.309254     -2.554674      4.515298
  H     -11.474144      1.058012      5.298490
  H     -12.788945      0.164074      4.522921
  H     -14.417391     -0.908014      5.852480
  H     -15.230974     -1.691405      8.064631
  H     -13.728481     -1.601866     10.051895
  H     -11.409291     -0.719972      9.806214
  H     -10.596008      0.046029      7.588971
  H      -9.302619      0.520745      4.605156
  H      -7.644836     -1.074224      3.680863
  H      -4.514841     -6.254495      7.022499
  H      -2.904426     -6.965637      7.291360
  H      -3.540960     -5.778154      8.438578
  H      -3.562869     -4.018325      6.729744
  H      -1.285519     -3.453820      6.578927
  H      -1.645209     -4.169619      8.156007
  H      -0.940220     -6.753561      8.438635
  H       0.946596     -8.293689      8.057884
  H       3.438277     -7.867572      5.283598
  H       2.698290     -9.073312      6.352071
  H       3.528797     -9.428717      8.594332
  H       5.277676     -8.997934     10.302223
  H       6.886864     -7.118327      9.998124
  H       6.733019     -5.678045      7.968626
  H       4.975226     -6.103999      6.270163
  H       2.514479     -5.640359      5.054437
  H       0.605383     -4.118919      5.403526
  N      -4.394857     -2.635031      4.747292
  N      -4.603120     -1.527056      5.426776
  H      -5.003557     -0.750289      4.899438
  H      -4.985955     -1.645168      6.365565
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660535403407
  N      -3.247358     -3.446988      2.182697
  C      -2.857486     -4.352297      1.099710
  C      -2.599597     -5.729818      1.667916
  N      -3.634247     -6.047554      2.681513
  C      -4.932216     -6.420490      2.066706
  C      -6.051111     -6.159622      3.059287
  N      -5.857882     -4.846751      3.679671
  Mo     -4.036699     -4.120991      3.852357
  N      -2.929013     -5.146242      5.117418
  C      -2.239780     -6.354521      4.647803
  C      -3.140615     -7.057265      3.650554
  H      -2.014002     -7.031972      5.481983
  H      -1.266387     -6.096874      4.198276
  H      -4.008856     -7.473701      4.179025
  H      -2.625001     -7.876498      3.121096
  H      -7.014457     -6.203939      2.525897
  H      -6.084775     -6.952293      3.829459
  H      -5.072296     -5.779480      1.185675
  H      -4.915442     -7.471678      1.731668
  H      -1.935749     -3.996457      0.614945
  H      -3.641133     -4.378115      0.320758
  H      -1.626626     -5.726386      2.176441
  H      -2.579019     -6.503023      0.881530
  C      -3.314744     -1.636271      0.432367
  C      -3.065665     -2.000462      1.895470
  C      -1.679089     -1.512992      2.409853
  C      -0.509906     -2.340656      1.949989
  C      -0.091688     -3.440040      2.714903
  C       0.939204     -4.271313      2.284293
  C       1.597651     -4.029464      1.070068
  C       2.757479     -4.903806      0.636229
  C       4.003631     -4.620804      1.453681
  C       4.666987     -3.391822      1.333933
  C       5.775287     -3.099500      2.128360
  C       6.234668     -4.028964      3.067118
  C       5.588945     -5.260650      3.188820
  C       4.487553     -5.554208      2.380057
  C       1.195304     -2.921056      0.312847
  C       0.161648     -2.087010      0.746850
  C      -7.832741     -5.135223      5.185090
  C      -7.080868     -4.223511      4.215381
  C      -7.986671     -3.698628      3.070281
  C      -9.022442     -2.729277      3.575587
  C     -10.347563     -3.121250      3.814104
  C     -11.279734     -2.224508      4.333402
  C     -10.921651     -0.901712      4.629778
  C     -11.936244      0.062584      5.208985
  C     -12.447145     -0.380438      6.564112
  C     -13.750105     -0.869013      6.720228
  C     -14.207092     -1.305291      7.967071
  C     -13.363723     -1.255778      9.078035
  C     -12.061781     -0.765918      8.934654
  C     -11.608978     -0.334450      7.687800
  C      -9.600532     -0.506582      4.385985
  C      -8.666844     -1.405922      3.868389
  C      -3.493395     -6.057778      7.365846
  C      -2.900326     -4.889201      6.573570
  C      -1.514879     -4.412520      7.091663
  C      -0.340319     -5.342307      6.915599
  C      -0.200890     -6.519669      7.667977
  C       0.869302     -7.387476      7.452743
  C       1.854522     -7.100500      6.497397
  C       3.035774     -8.024549      6.286338
  C       4.130279     -7.789330      7.308760
  C       4.229312     -8.594207      8.450686
  C       5.213488     -8.352824      9.412069
  C       6.115855     -7.300594      9.241905
  C       6.029952     -6.495011      8.103329
  C       5.043576     -6.737788      7.146138
  C       1.741114     -5.905506      5.777846
  C       0.663312     -5.044351      5.982537
  H      -4.304045     -1.982946      0.101302
  H      -2.555930     -2.050583     -0.245416
  H      -3.288751     -0.542560      0.329838
  H      -3.819252     -1.465485      2.490216
  H      -1.555369     -0.463634      2.100544
  H      -1.717929     -1.527590      3.510609
  H      -0.592544     -3.644448      3.663596
  H       1.258327     -5.107115      2.913909
  H       2.959775     -4.730406     -0.432151
  H       2.492039     -5.965694      0.747923
  H       4.308364     -2.652870      0.613250
  H       6.282585     -2.138865      2.020331
  H       7.099563     -3.799233      3.692027
  H       5.950426     -6.004516      3.901514
  H       3.982036     -6.519897      2.469371
  H       1.698782     -2.705896     -0.632787
  H      -0.128458     -1.228399      0.135930
  H      -7.165125     -5.486507      5.985182
  H      -8.663368     -4.583167      5.645480
  H      -8.259988     -6.012288      4.676421
  H      -6.747292     -3.340153      4.775829
  H      -7.333777     -3.199877      2.336619
  H      -8.476577     -4.541824      2.558968
  H     -10.653645     -4.145478      3.585880
  H     -12.304206     -2.557152      4.516976
  H     -11.475461      1.059147      5.290534
  H     -12.788961      0.160612      4.518742
  H     -14.417060     -0.901984      5.854865
  H     -15.227285     -1.680228      8.070227
  H     -13.719559     -1.591991     10.053543
  H     -11.398614     -0.716693      9.800793
  H     -10.589010      0.044396      7.580540
  H      -9.302917      0.523877      4.596825
  H      -7.643319     -1.070019      3.674922
  H      -4.511810     -6.272436      7.011078
  H      -2.899369     -6.977596      7.284134
  H      -3.545618     -5.796726      8.432548
  H      -3.567379     -4.031301      6.730430
  H      -1.291084     -3.458169      6.590005
  H      -1.651547     -4.184483      8.161990
  H      -0.940437     -6.765480      8.433225
  H       0.947827     -8.301979      8.046148
  H       3.438303     -7.865302      5.274146
  H       2.701752     -9.071328      6.345171
  H       3.531026     -9.424337      8.585675
  H       5.278558     -8.991774     10.294922
  H       6.887591     -7.111980      9.990210
  H       6.736097     -5.674790      7.958760
  H       4.980167     -6.102561      6.259130
  H       2.514886     -5.633797      5.055879
  H       0.602270     -4.116714      5.408321
  N      -4.388933     -2.635629      4.747461
  N      -4.599785     -1.526921      5.424150
  H      -5.013615     -0.756657      4.898698
  H      -4.966401     -1.644074      6.368956
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660557045069
  N      -3.250184     -3.451155      2.188427
  C      -2.858464     -4.352273      1.103060
  C      -2.598339     -5.731121      1.666784
  N      -3.630722     -6.053357      2.681065
  C      -4.930387     -6.424350      2.068744
  C      -6.046851     -6.166518      3.065403
  N      -5.852947     -4.854670      3.687739
  Mo     -4.031499     -4.130401      3.859389
  N      -2.925256     -5.162705      5.119543
  C      -2.233134     -6.366638      4.643815
  C      -3.133789     -7.066571      3.644534
  H      -2.004567     -7.047482      5.474334
  H      -1.261027     -6.104209      4.194262
  H      -4.000461     -7.487205      4.172327
  H      -2.617637     -7.882439      3.110449
  H      -7.011523     -6.210677      2.534510
  H      -6.077813     -6.960888      3.833932
  H      -5.073232     -5.780504      1.190218
  H      -4.914710     -7.474403      1.730057
  H      -1.936987     -3.993283      0.619887
  H      -3.641558     -4.376794      0.323513
  H      -1.624702     -5.727873      2.174093
  H      -2.577197     -6.502017      0.878142
  C      -3.332684     -1.639852      0.438531
  C      -3.079285     -2.002954      1.901024
  C      -1.695089     -1.506569      2.413493
  C      -0.522503     -2.331815      1.957823
  C      -0.103164     -3.427200      2.727900
  C       0.927567     -4.259860      2.300522
  C       1.585059     -4.023599      1.084560
  C       2.742135     -4.902913      0.654256
  C       3.990656     -4.619019      1.468486
  C       4.645629     -3.384473      1.359029
  C       5.756138     -3.094257      2.151074
  C       6.226126     -4.030811      3.077437
  C       5.589224     -5.268016      3.188692
  C       4.485481     -5.559265      2.382281
  C       1.182632     -2.918267      0.322823
  C       0.148514     -2.082819      0.753599
  C      -7.831949     -5.137724      5.188556
  C      -7.076111     -4.228598      4.219563
  C      -7.977949     -3.703214      3.071469
  C      -9.013240     -2.730972      3.572208
  C     -10.338661     -3.120991      3.812707
  C     -11.270360     -2.221226      4.327629
  C     -10.911557     -0.897172      4.617689
  C     -11.925791      0.070136      5.192169
  C     -12.436250     -0.365326      6.549931
  C     -13.742105     -0.844342      6.711027
  C     -14.199110     -1.272688      7.960651
  C     -13.352726     -1.224822      9.069346
  C     -12.047649     -0.744746      8.920928
  C     -11.594893     -0.321162      7.671393
  C      -9.590212     -0.504078      4.371974
  C      -8.657057     -1.406406      3.858568
  C      -3.494258     -6.097513      7.357961
  C      -2.906439     -4.918177      6.578009
  C      -1.526738     -4.435897      7.106413
  C      -0.345670     -5.355984      6.922136
  C      -0.199562     -6.538875      7.664393
  C       0.875466     -7.398814      7.441945
  C       1.859715     -7.097611      6.489970
  C       3.046511     -8.012832      6.272212
  C       4.141515     -7.775033      7.293718
  C       4.243129     -8.580925      8.434760
  C       5.226431     -8.337479      9.396551
  C       6.125277     -7.282030      9.227584
  C       6.037026     -6.475693      8.089768
  C       5.051488     -6.720407      7.132202
  C       1.739356     -5.897056      5.780671
  C       0.656467     -5.044013      5.991651
  H      -4.320320     -1.992200      0.108541
  H      -2.572241     -2.048817     -0.240763
  H      -3.313664     -0.545918      0.336812
  H      -3.835769     -1.473504      2.496968
  H      -1.575358     -0.458188      2.099606
  H      -1.733924     -1.516527      3.514328
  H      -0.603590     -3.627109      3.677805
  H       1.247196     -5.093180      2.933240
  H       2.943159     -4.737939     -0.415806
  H       2.474509     -5.963338      0.773849
  H       4.279238     -2.639766      0.648306
  H       6.257007     -2.129398      2.051043
  H       7.092336     -3.802036      3.700892
  H       5.958456     -6.017441      3.891384
  H       3.986540     -6.529233      2.462816
  H       1.685058     -2.707413     -0.624325
  H      -0.143043     -1.227563      0.138668
  H      -7.167464     -5.487392      5.991898
  H      -8.664086     -4.584412      5.644688
  H      -8.257544     -6.015825      4.680229
  H      -6.742077     -3.345307      4.779808
  H      -7.322142     -3.206271      2.339185
  H      -8.468056     -4.545919      2.559533
  H     -10.645547     -4.146048      3.589394
  H     -12.295006     -2.552588      4.512516
  H     -11.465275      1.067336      5.267895
  H     -12.778779      0.164612      4.501752
  H     -14.411056     -0.876278      5.847176
  H     -15.221571     -1.640275      8.067618
  H     -13.708496     -1.554880     10.046970
  H     -11.381999     -0.697082      9.785241
  H     -10.572523      0.049940      7.560161
  H      -9.291934      0.527228      4.577648
  H      -7.633565     -1.071577      3.663102
  H      -4.508069     -6.318996      6.994370
  H      -2.890866     -7.010915      7.274270
  H      -3.556513     -5.844336      8.425996
  H      -3.581117     -4.066857      6.738520
  H      -1.308720     -3.474060      6.616623
  H      -1.668360     -4.221540      8.178853
  H      -0.938194     -6.795535      8.426998
  H       0.958491     -8.318301      8.026991
  H       3.445258     -7.848013      5.259452
  H       2.718676     -9.061694      6.329238
  H       3.547735     -9.413684      8.568319
  H       5.293689     -8.977290     10.278593
  H       6.896163     -7.091243      9.976205
  H       6.740617     -5.653088      7.946257
  H       4.986547     -6.084635      6.245836
  H       2.512806     -5.615063      5.062086
  H       0.589906     -4.112587      5.424331
  N      -4.385035     -2.646963      4.757916
  N      -4.601531     -1.538927      5.433158
  H      -5.038671     -0.778295      4.913140
  H      -4.942790     -1.656775      6.387058
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660595025156
  N      -3.258682     -3.465160      2.211832
  C      -2.864163     -4.355396      1.119101
  C      -2.599481     -5.738379      1.669996
  N      -3.627244     -6.072276      2.684932
  C      -4.929891     -6.438196      2.076031
  C      -6.042239     -6.188021      3.080086
  N      -5.847802     -4.879097      3.708597
  Mo     -4.025446     -4.159459      3.882641
  N      -2.922764     -5.208868      5.130964
  C      -2.223730     -6.402297      4.640089
  C      -3.123670     -7.094732      3.634875
  H      -1.989040     -7.091786      5.461509
  H      -1.254475     -6.128248      4.191331
  H      -3.987096     -7.525448      4.159963
  H      -2.605832     -7.902100      3.089595
  H      -7.008978     -6.231173      2.553042
  H      -6.068328     -6.986865      3.844139
  H      -5.077336     -5.787056      1.203646
  H      -4.916200     -7.485354      1.728392
  H      -1.943533     -3.989353      0.639294
  H      -3.646985     -4.374954      0.339152
  H      -1.624200     -5.737090      2.174309
  H      -2.577878     -6.502342      0.874629
  C      -3.371839     -1.648887      0.467309
  C      -3.109702     -2.013384      1.927746
  C      -1.730709     -1.500036      2.437996
  C      -0.551094     -2.316859      1.985293
  C      -0.127382     -3.407897      2.759307
  C       0.904402     -4.239319      2.333323
  C       1.558851     -4.006516      1.114879
  C       2.712031     -4.890521      0.685354
  C       3.965999     -4.608040      1.492411
  C       4.609584     -3.366034      1.400140
  C       5.726932     -3.082855      2.185040
  C       6.215533     -4.033415      3.087101
  C       5.590232     -5.277900      3.181142
  C       4.479210     -5.561725      2.382070
  C       1.153902     -2.903927      0.350465
  C       0.118012     -2.069561      0.779912
  C      -7.840691     -5.150450      5.192719
  C      -7.072209     -4.246346      4.229136
  C      -7.961011     -3.717137      3.072579
  C      -8.992998     -2.735529      3.561619
  C     -10.320880     -3.116727      3.803243
  C     -11.249291     -2.207436      4.307310
  C     -10.884812     -0.882170      4.584930
  C     -11.895862      0.095118      5.147494
  C     -12.408157     -0.321799      6.510417
  C     -13.720331     -0.780050      6.679785
  C     -14.179923     -1.189555      7.934823
  C     -13.329645     -1.143511      9.040543
  C     -12.017899     -0.684514      8.883738
  C     -11.562663     -0.279694      7.628963
  C      -9.561178     -0.497929      4.337893
  C      -8.631333     -1.409861      3.835451
  C      -3.500433     -6.195192      7.346374
  C      -2.924513     -4.992498      6.593989
  C      -1.557643     -4.498087      7.144624
  C      -0.360216     -5.392551      6.940187
  C      -0.194780     -6.589121      7.655854
  C       0.893996     -7.426512      7.414779
  C       1.874141     -7.087363      6.471456
  C       3.076368     -7.977443      6.235176
  C       4.171183     -7.734434      7.255920
  C       4.282079     -8.546883      8.391585
  C       5.263439     -8.299764      9.354345
  C       6.151116     -7.233813      9.191718
  C       6.053822     -6.421148      8.059278
  C       5.070081     -6.669491      7.100683
  C       1.733942     -5.873215      5.789055
  C       0.636807     -5.043304      6.017035
  H      -4.355841     -2.012371      0.138529
  H      -2.608109     -2.045074     -0.215924
  H      -3.367330     -0.554391      0.369932
  H      -3.871905     -1.496822      2.527534
  H      -1.620932     -0.451965      2.119661
  H      -1.768779     -1.505982      3.538853
  H      -0.626217     -3.605062      3.710655
  H       1.226943     -5.069949      2.968090
  H       2.908329     -4.735164     -0.387158
  H       2.441978     -5.949154      0.814714
  H       4.229574     -2.610050      0.708805
  H       6.218796     -2.112066      2.098539
  H       7.086678     -3.809207      3.705333
  H       5.973283     -6.038228      3.864290
  H       3.988853     -6.537200      2.448879
  H       1.654036     -2.695105     -0.598339
  H      -0.177222     -1.217561      0.162218
  H      -7.185936     -5.498619      6.004591
  H      -8.676851     -4.594127      5.637679
  H      -8.262044     -6.029543      4.682522
  H      -6.737994     -3.364267      4.791176
  H      -7.295592     -3.226067      2.344994
  H      -8.452753     -4.557269      2.557944
  H     -10.632616     -4.142304      3.589280
  H     -12.275930     -2.532235      4.492805
  H     -11.432637      1.092006      5.210861
  H     -12.748429      0.184173      4.455824
  H     -14.391786     -0.810791      5.817851
  H     -15.207303     -1.541137      8.048133
  H     -13.687308     -1.458873     10.022311
  H     -11.348990     -0.638733      9.745628
  H     -10.535193      0.074862      7.511126
  H      -9.258278      0.533997      4.533437
  H      -7.606300     -1.081128      3.637659
  H      -4.504262     -6.430277      6.964110
  H      -2.877699     -7.094886      7.257604
  H      -3.583333     -5.960138      8.417081
  H      -3.615469     -4.155802      6.763190
  H      -1.354981     -3.519493      6.682199
  H      -1.708684     -4.315813      8.221614
  H      -0.930024     -6.874913      8.411369
  H       0.990843     -8.358008      7.978292
  H       3.466807     -7.792476      5.222737
  H       2.766988     -9.032470      6.281081
  H       3.595656     -9.387893      8.519571
  H       5.338133     -8.944739     10.231994
  H       6.920370     -7.039326      9.941062
  H       6.748869     -5.590442      7.920863
  H       4.998420     -6.028651      6.218646
  H       2.504050     -5.563310      5.078243
  H       0.554989     -4.101791      5.468822
  N      -4.381797     -2.682049      4.791361
  N      -4.608992     -1.577266      5.467230
  H      -5.088510     -0.833268      4.961070
  H      -4.901007     -1.696641      6.436993
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660639500427
  N      -3.270117     -3.486938      2.253602
  C      -2.873222     -4.361152      1.149431
  C      -2.603253     -5.750476      1.680787
  N      -3.625599     -6.101161      2.695146
  C      -4.931641     -6.458882      2.088832
  C      -6.039556     -6.219643      3.101338
  N      -5.844838     -4.915438      3.739872
  Mo     -4.020848     -4.203849      3.921241
  N      -2.924291     -5.278240      5.152490
  C      -2.215609     -6.456276      4.640163
  C      -3.114322     -7.137227      3.625831
  H      -1.972400     -7.157918      5.448455
  H      -1.250382     -6.165593      4.193201
  H      -3.973817     -7.581805      4.145912
  H      -2.594073     -7.932253      3.064886
  H      -7.008421     -6.260607      2.578233
  H      -6.060222     -7.025223      3.858446
  H      -5.083580     -5.796943      1.225376
  H      -4.920711     -7.501676      1.728193
  H      -1.953772     -3.985736      0.674262
  H      -3.656321     -4.372117      0.369632
  H      -1.625896     -5.753237      2.181284
  H      -2.581539     -6.503573      0.875095
  C      -3.421119     -1.660753      0.520654
  C      -3.147674     -2.030693      1.977438
  C      -1.774629     -1.498598      2.485491
  C      -0.587202     -2.303016      2.031086
  C      -0.157471     -3.392609      2.803996
  C       0.875106     -4.220671      2.374673
  C       1.524721     -3.986137      1.153810
  C       2.672853     -4.873331      0.719027
  C       3.934450     -4.598297      1.517231
  C       4.570889     -3.351295      1.444579
  C       5.698282     -3.081272      2.219700
  C       6.204558     -4.049738      3.092398
  C       5.586313     -5.299046      3.166927
  C       4.464891     -5.569426      2.377730
  C       1.116126     -2.882954      0.392100
  C       0.078674     -2.051851      0.824944
  C      -7.860506     -5.171229      5.195163
  C      -7.071130     -4.273044      4.243170
  C      -7.938133     -3.735181      3.073990
  C      -8.964368     -2.739689      3.546582
  C     -10.297044     -3.106203      3.785069
  C     -11.219947     -2.182975      4.273768
  C     -10.845206     -0.857802      4.538370
  C     -11.850852      0.134298      5.083901
  C     -12.369546     -0.258507      6.451632
  C     -13.690476     -0.688169      6.627301
  C     -14.157128     -1.073301      7.887503
  C     -13.305060     -1.031305      8.991950
  C     -11.984251     -0.601224      8.828711
  C     -11.522071     -0.220683      7.568949
  C      -9.516934     -0.488233      4.294192
  C      -8.592603     -1.414246      3.807426
  C      -3.509726     -6.333362      7.335846
  C      -2.952333     -5.100037      6.620305
  C      -1.603430     -4.589007      7.199860
  C      -0.382040     -5.442720      6.964866
  C      -0.184545     -6.658642      7.638540
  C       0.925577     -7.458562      7.368788
  C       1.896870     -7.060199      6.439742
  C       3.122827     -7.908756      6.174057
  C       4.214763     -7.662823      7.197398
  C       4.343039     -8.494558      8.317375
  C       5.320515     -8.246837      9.283750
  C       6.187092     -7.160731      9.140593
  C       6.072605     -6.328867      8.023984
  C       5.092461     -6.577848      7.061662
  C       1.723987     -5.827072      5.799726
  C       0.604745     -5.035432      6.054167
  H      -4.400828     -2.036655      0.192926
  H      -2.654161     -2.039783     -0.168728
  H      -3.433968     -0.565615      0.431418
  H      -3.916039     -1.531205      2.583619
  H      -1.677913     -0.449661      2.165936
  H      -1.810448     -1.504162      3.586371
  H      -0.653416     -3.591255      3.756537
  H       1.201890     -5.050569      3.008218
  H       2.862002     -4.722944     -0.355608
  H       2.399627     -5.930485      0.853823
  H       4.177880     -2.580882      0.776896
  H       6.184206     -2.106213      2.148781
  H       7.083261     -3.834985      3.703278
  H       5.982595     -6.073312      3.826309
  H       3.979333     -6.548294      2.429754
  H       1.612800     -2.671821     -0.558020
  H      -0.221264     -1.200652      0.208385
  H      -7.221780     -5.520099      6.019352
  H      -8.702232     -4.610530      5.623848
  H      -8.276041     -6.049921      4.679459
  H      -6.737173     -3.394173      4.810385
  H      -7.257036     -3.252506      2.355284
  H      -8.432389     -4.570047      2.553142
  H     -10.617298     -4.131040      3.580355
  H     -12.250604     -2.496542      4.456389
  H     -11.381613      1.129252      5.133345
  H     -12.701137      0.219043      4.388872
  H     -14.362799     -0.715875      5.765947
  H     -15.191262     -1.402796      8.005616
  H     -13.668085     -1.327660      9.977669
  H     -11.313695     -0.559117      9.689518
  H     -10.487667      0.111244      7.446037
  H      -9.205776      0.543203      4.479103
  H      -7.564113     -1.096121      3.609986
  H      -4.499744     -6.586202      6.929611
  H      -2.861430     -7.213988      7.240407
  H      -3.618688     -6.123285      8.409331
  H      -3.665362     -4.284219      6.801038
  H      -1.425884     -3.588050      6.776571
  H      -1.764198     -4.453098      8.282200
  H      -0.912796     -6.990122      8.382137
  H       1.045996     -8.406937      7.898587
  H       3.502706     -7.685713      5.165334
  H       2.843144     -8.972883      6.193622
  H       3.673328     -9.351141      8.429630
  H       5.408906     -8.906781     10.148904
  H       6.953257     -6.964976      9.892779
  H       6.751241     -5.482317      7.900882
  H       5.007491     -5.921791      6.192226
  H       2.486507     -5.472893      5.101447
  H       0.498107     -4.079036      5.536869
  N      -4.380406     -2.735671      4.845460
  N      -4.620663     -1.636369      5.524272
  H      -5.146812     -0.911673      5.037187
  H      -4.855005     -1.756084      6.509369
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660695024511
  N      -3.281246     -3.510794      2.311224
  C      -2.883124     -4.367557      1.194133
  C      -2.608532     -5.763885      1.703565
  N      -3.626946     -6.132872      2.714992
  C      -4.935008     -6.480855      2.107507
  C      -6.040718     -6.253185      3.125532
  N      -5.846783     -4.954711      3.776516
  Mo     -4.020971     -4.253123      3.971801
  N      -2.932469     -5.354330      5.185168
  C      -2.213917     -6.515949      4.651209
  C      -3.110225     -7.183906      3.625776
  H      -1.962389     -7.229594      5.446122
  H      -1.252783     -6.207832      4.207181
  H      -3.966758     -7.642743      4.138385
  H      -2.586755     -7.965415      3.048968
  H      -7.010541     -6.290955      2.604162
  H      -6.057836     -7.066335      3.874561
  H      -5.088560     -5.807070      1.253547
  H      -4.926450     -7.518751      1.732959
  H      -1.964776     -3.982978      0.723911
  H      -3.667059     -4.367894      0.415177
  H      -1.629520     -5.771900      2.200983
  H      -2.586582     -6.504294      0.886166
  C      -3.463115     -1.669564      0.596142
  C      -3.179150     -2.050554      2.047868
  C      -1.809520     -1.507054      2.554696
  C      -0.617462     -2.298264      2.089381
  C      -0.181561     -3.393397      2.851147
  C       0.849320     -4.216620      2.409325
  C       1.491665     -3.971485      1.186689
  C       2.632860     -4.858949      0.735613
  C       3.902875     -4.604188      1.526892
  C       4.545041     -3.359261      1.474134
  C       5.682760     -3.112175      2.241895
  C       6.193976     -4.101825      3.087482
  C       5.569512     -5.349125      3.142284
  C       4.438027     -5.596619      2.359951
  C       1.079738     -2.860591      0.437983
  C       0.043353     -2.034455      0.883228
  C      -7.892869     -5.196449      5.190059
  C      -7.075594     -4.301806      4.258621
  C      -7.912319     -3.747885      3.074798
  C      -8.931858     -2.737819      3.530325
  C     -10.271578     -3.086645      3.755777
  C     -11.188501     -2.149225      4.228527
  C     -10.800680     -0.827001      4.489380
  C     -11.800516      0.180297      5.017169
  C     -12.333573     -0.193217      6.384894
  C     -13.663997     -0.594169      6.556711
  C     -14.145102     -0.959672      7.817363
  C     -13.298111     -0.926592      8.926004
  C     -11.967749     -0.525369      8.766526
  C     -11.491190     -0.164398      7.506384
  C      -9.465392     -0.474989      4.257932
  C      -8.547039     -1.415364      3.787460
  C      -3.519200     -6.472080      7.338764
  C      -2.982401     -5.211397      6.656155
  C      -1.650534     -4.684009      7.260980
  C      -0.403661     -5.488709      6.989504
  C      -0.165415     -6.724364      7.612233
  C       0.968820     -7.476893      7.307942
  C       1.925522     -7.008371      6.396968
  C       3.178530     -7.804099      6.095152
  C       4.264271     -7.563546      7.126389
  C       4.416633     -8.430255      8.216683
  C       5.388750     -8.190600      9.190174
  C       6.226118     -7.077385      9.084335
  C       6.087479     -6.210320      7.997851
  C       5.112347     -6.451493      7.028138
  C       1.711549     -5.755982      5.808465
  C       0.566936     -5.012943      6.094641
  H      -4.439930     -2.053384      0.268680
  H      -2.694866     -2.032043     -0.100687
  H      -3.489272     -0.573759      0.518513
  H      -3.950935     -1.566854      2.662308
  H      -1.724694     -0.455310      2.241090
  H      -1.840659     -1.519829      3.655585
  H      -0.672063     -3.600461      3.804652
  H       1.180814     -5.050417      3.035246
  H       2.814157     -4.699898     -0.339180
  H       2.353958     -5.915645      0.862548
  H       4.148325     -2.571800      0.828894
  H       6.172506     -2.137946      2.187014
  H       7.080700     -3.904581      3.692698
  H       5.969648     -6.139954      3.779271
  H       3.946948     -6.573413      2.398001
  H       1.571625     -2.639838     -0.512475
  H      -0.260633     -1.178276      0.275552
  H      -7.275716     -5.551417      6.027954
  H      -8.740835     -4.631367      5.600327
  H      -8.301581     -6.071325      4.662495
  H      -6.743271     -3.429461      4.836837
  H      -7.210359     -3.272736      2.371175
  H      -8.408301     -4.573743      2.541239
  H     -10.602430     -4.108398      3.552469
  H     -12.225170     -2.448915      4.400301
  H     -11.322343      1.171363      5.059905
  H     -12.644779      0.266266      4.314982
  H     -14.332095     -0.614696      5.691860
  H     -15.186441     -1.266868      7.932411
  H     -13.672299     -1.207687      9.912044
  H     -11.300961     -0.490577      9.630613
  H     -10.449477      0.145029      7.386386
  H      -9.143795      0.553848      4.439538
  H      -7.513016     -1.110341      3.597694
  H      -4.496482     -6.741204      6.912512
  H      -2.847593     -7.334388      7.237578
  H      -3.649820     -6.284821      8.413989
  H      -3.716194     -4.416472      6.848117
  H      -1.503832     -3.661346      6.879670
  H      -1.815134     -4.598293      8.347833
  H      -0.882090     -7.110056      8.340917
  H       1.119692     -8.442698      7.796928
  H       3.548061     -7.526377      5.096212
  H       2.934819     -8.876957      6.071004
  H       3.769886     -9.307610      8.299692
  H       5.495905     -8.877577     10.031877
  H       6.988157     -6.887469      9.842229
  H       6.743107     -5.342150      7.903913
  H       5.008150     -5.767552      6.182656
  H       2.461257     -5.348651      5.125634
  H       0.429397     -4.040318      5.616090
  N      -4.384859     -2.796123      4.913207
  N      -4.637887     -1.703824      5.597850
  H      -5.204645     -0.996861      5.130503
  H      -4.824669     -1.825020      6.592982
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.660853064632
  N      -3.278695     -3.515792      2.345794
  C      -2.883165     -4.372112      1.226660
  C      -2.610242     -5.769567      1.733766
  N      -3.631757     -6.139534      2.741862
  C      -4.937254     -6.484681      2.127100
  C      -6.047259     -6.255234      3.139048
  N      -5.855400     -4.956843      3.791548
  Mo     -4.028705     -4.260445      4.000969
  N      -2.947350     -5.366204      5.216450
  C      -2.226888     -6.526840      4.682921
  C      -3.119994     -7.193271      3.653180
  H      -1.975964     -7.240190      5.478351
  H      -1.265508     -6.217127      4.240711
  H      -3.978930     -7.652660      4.161132
  H      -2.594268     -7.973501      3.076576
  H      -7.014941     -6.292191      2.613671
  H      -6.067749     -7.068178      3.888201
  H      -5.084662     -5.810293      1.272584
  H      -4.928326     -7.522645      1.752912
  H      -1.964743     -3.988941      0.755711
  H      -3.668433     -4.369527      0.449107
  H      -1.631846     -5.779970      2.232396
  H      -2.588485     -6.507821      0.914384
  C      -3.448275     -1.666952      0.638456
  C      -3.164904     -2.056324      2.088208
  C      -1.789551     -1.526058      2.594586
  C      -0.604001     -2.316855      2.112215
  C      -0.166018     -3.423151      2.856905
  C       0.861908     -4.242142      2.399286
  C       1.499012     -3.981382      1.177417
  C       2.639367     -4.860512      0.707817
  C       3.908939     -4.628368      1.505052
  C       4.566827     -3.391650      1.461121
  C       5.704673     -3.162172      2.234328
  C       6.200583     -4.162863      3.076082
  C       5.559433     -5.402178      3.122305
  C       4.428249     -5.632222      2.334200
  C       1.084840     -2.860262      0.445707
  C       0.052304     -2.038248      0.906627
  C      -7.920634     -5.197895      5.175419
  C      -7.086614     -4.300329      4.261668
  C      -7.904445     -3.733510      3.070803
  C      -8.925077     -2.722757      3.521854
  C     -10.268538     -3.068445      3.728371
  C     -11.187260     -2.131699      4.198805
  C     -10.797536     -0.813410      4.475792
  C     -11.799449      0.192976      5.001720
  C     -12.345713     -0.189546      6.361783
  C     -13.677125     -0.594270      6.517026
  C     -14.170523     -0.969077      7.770124
  C     -13.335224     -0.941427      8.887848
  C     -12.004307     -0.536079      8.744979
  C     -11.515361     -0.165925      7.492196
  C      -9.458439     -0.464064      4.262574
  C      -8.538141     -1.403975      3.794799
  C      -3.527006     -6.475980      7.375648
  C      -2.993362     -5.216989      6.687012
  C      -1.660604     -4.685885      7.287903
  C      -0.408409     -5.477114      7.003664
  C      -0.154614     -6.717887      7.609806
  C       0.984832     -7.455741      7.288833
  C       1.931030     -6.966584      6.377966
  C       3.188528     -7.746991      6.054361
  C       4.276948     -7.521380      7.085761
  C       4.446696     -8.413922      8.152401
  C       5.424491     -8.189464      9.123560
  C       6.250457     -7.065813      9.039528
  C       6.093753     -6.172197      7.977303
  C       5.112970     -6.398676      7.009471
  C       1.703020     -5.708341      5.807789
  C       0.552511     -4.980716      6.110486
  H      -4.428158     -2.043083      0.310872
  H      -2.683500     -2.031788     -0.060772
  H      -3.467060     -0.570691      0.565301
  H      -3.931260     -1.568588      2.706142
  H      -1.702751     -0.470999      2.292349
  H      -1.815183     -1.550959      3.695288
  H      -0.651247     -3.642522      3.810212
  H       1.196135     -5.082824      3.014199
  H       2.821720     -4.674370     -0.362247
  H       2.357075     -5.919281      0.807912
  H       4.180998     -2.595681      0.819583
  H       6.205947     -2.193400      2.186796
  H       7.088117     -3.980473      3.684724
  H       5.948612     -6.201314      3.755949
  H       3.924326     -6.602400      2.367789
  H       1.574086     -2.626465     -0.503024
  H      -0.251384     -1.172555      0.312444
  H      -7.316390     -5.561747      6.018935
  H      -8.771710     -4.631983      5.578043
  H      -8.325666     -6.066988      4.635784
  H      -6.758257     -3.433614      4.850694
  H      -7.190744     -3.256554      2.380241
  H      -8.397040     -4.553088      2.524491
  H     -10.600553     -4.087108      3.511870
  H     -12.227089     -2.428499      4.356017
  H     -11.318903      1.182235      5.056316
  H     -12.637286      0.285873      4.292799
  H     -14.336566     -0.609984      5.645452
  H     -15.212388     -1.279087      7.872332
  H     -13.719058     -1.229826      9.868068
  H     -11.346740     -0.505288      9.616265
  H     -10.473181      0.146770      7.385217
  H      -9.135430      0.561993      4.456943
  H      -7.500767     -1.101655      3.618863
  H      -4.505362     -6.748019      6.953548
  H      -2.855181     -7.338619      7.277093
  H      -3.655082     -6.283517      8.450249
  H      -3.727618     -4.422432      6.879266
  H      -1.523100     -3.659899      6.912160
  H      -1.818853     -4.608345      8.376378
  H      -0.863378     -7.120132      8.337268
  H       1.147756     -8.426325      7.764306
  H       3.553187     -7.440840      5.061959
  H       2.953795     -8.820795      6.002830
  H       3.808544     -9.298963      8.219354
  H       5.544817     -8.896328      9.946871
  H       7.017402     -6.888681      9.795591
  H       6.739808     -5.295257      7.900216
  H       4.994000     -5.693786      6.183064
  H       2.442691     -5.284414      5.124813
  H       0.404020     -4.002042      5.647182
  N      -4.394410     -2.804917      4.942467
  N      -4.647347     -1.714148      5.630810
  H      -5.206620     -1.001300      5.161366
  H      -4.851412     -1.841286      6.622664
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.661023191245
  N      -3.273098     -3.519835      2.370052
  C      -2.884558     -4.382210      1.252017
  C      -2.614235     -5.778373      1.763910
  N      -3.639234     -6.142876      2.770718
  C      -4.941650     -6.489668      2.149788
  C      -6.056482     -6.252885      3.153396
  N      -5.866839     -4.951104      3.800396
  Mo     -4.039489     -4.258102      4.021624
  N      -2.964798     -5.360503      5.246397
  C      -2.243411     -6.523928      4.719704
  C      -3.133214     -7.193900      3.689068
  H      -1.994960     -7.233266      5.519648
  H      -1.280749     -6.216681      4.278430
  H      -3.995395     -7.649876      4.194406
  H      -2.605482     -7.976744      3.117932
  H      -7.021931     -6.291492      2.624029
  H      -6.080862     -7.061503      3.907127
  H      -5.082421     -5.820291      1.290326
  H      -4.931479     -7.530127      1.782673
  H      -1.967314     -4.004061      0.775243
  H      -3.673555     -4.380344      0.478249
  H      -1.636404     -5.789789      2.263646
  H      -2.594105     -6.518669      0.946271
  C      -3.421565     -1.668112      0.665387
  C      -3.138426     -2.063009      2.113947
  C      -1.753892     -1.552718      2.616202
  C      -0.578299     -2.346377      2.114853
  C      -0.139599     -3.465605      2.839832
  C       0.887325     -4.277940      2.366683
  C       1.523138     -3.996406      1.148992
  C       2.670213     -4.859343      0.664324
  C       3.928386     -4.649889      1.483912
  C       4.594710     -3.417253      1.464310
  C       5.719364     -3.201694      2.260610
  C       6.193383     -4.214219      3.101089
  C       5.543381     -5.449689      3.122820
  C       4.425941     -5.665571      2.311437
  C       1.105886     -2.865031      0.435473
  C       0.074790     -2.050229      0.911324
  C      -7.946346     -5.192992      5.161622
  C      -7.100086     -4.292611      4.261367
  C      -7.904327     -3.717264      3.065141
  C      -8.927929     -2.708454      3.513395
  C     -10.273142     -3.055313      3.705321
  C     -11.195218     -2.122327      4.176434
  C     -10.807256     -0.806767      4.467741
  C     -11.812534      0.195244      4.996029
  C     -12.363953     -0.198429      6.350874
  C     -13.692222     -0.617610      6.495125
  C     -14.189629     -1.005064      7.742706
  C     -13.361808     -0.975493      8.866058
  C     -12.034513     -0.555249      8.734233
  C     -11.541443     -0.172575      7.486753
  C      -9.466521     -0.455605      4.267749
  C      -8.542604     -1.392043      3.800121
  C      -3.533284     -6.449852      7.416815
  C      -3.001889     -5.196426      6.715489
  C      -1.666609     -4.661940      7.307691
  C      -0.412426     -5.446790      7.017777
  C      -0.148912     -6.690310      7.614014
  C       0.991966     -7.420255      7.279938
  C       1.927608     -6.921747      6.363221
  C       3.182694     -7.696959      6.017530
  C       4.277736     -7.494659      7.046224
  C       4.467207     -8.418015      8.082770
  C       5.454470     -8.214921      9.048998
  C       6.270426     -7.082462      8.990209
  C       6.093474     -6.157541      7.958237
  C       5.103558     -6.363048      6.994987
  C       1.691864     -5.659774      5.805328
  C       0.540793     -4.939249      6.123745
  H      -4.406863     -2.032468      0.340530
  H      -2.663271     -2.041967     -0.036034
  H      -3.427191     -0.571668      0.592926
  H      -3.894937     -1.564059      2.735075
  H      -1.661328     -0.494537      2.326214
  H      -1.772319     -1.590336      3.716631
  H      -0.622102     -3.701449      3.790297
  H       1.223137     -5.127682      2.968164
  H       2.865583     -4.633561     -0.395623
  H       2.387892     -5.921358      0.722166
  H       4.224050     -2.612628      0.824439
  H       6.226895     -2.235420      2.232120
  H       7.071248     -4.044454      3.727159
  H       5.916440     -6.256980      3.756060
  H       3.915216     -6.632367      2.327687
  H       1.594726     -2.615494     -0.509478
  H      -0.228352     -1.174139      0.332283
  H      -7.351135     -5.564356      6.008290
  H      -8.799041     -4.626404      5.559774
  H      -8.349243     -6.056922      4.612453
  H      -6.776310     -3.429838      4.858947
  H      -7.182794     -3.238290      2.384211
  H      -8.392884     -4.533320      2.509861
  H     -10.603159     -4.072203      3.477599
  H     -12.236415     -2.419656      4.323552
  H     -11.332772      1.184200      5.060499
  H     -12.647486      0.291836      4.284249
  H     -14.346467     -0.634621      5.619646
  H     -15.228912     -1.326336      7.836441
  H     -13.748880     -1.273792      9.842058
  H     -11.382929     -0.522593      9.609957
  H     -10.501874      0.151620      7.388471
  H      -9.145169      0.568766      4.473487
  H      -7.503380     -1.089560      3.635457
  H      -4.514261     -6.724826      7.002749
  H      -2.863303     -7.314633      7.322243
  H      -3.655446     -6.247680      8.490391
  H      -3.734165     -4.399716      6.905501
  H      -1.533814     -3.636324      6.929234
  H      -1.818837     -4.583246      8.397041
  H      -0.850059     -7.101206      8.344056
  H       1.163549     -8.392931      7.748070
  H       3.543840     -7.366279      5.031720
  H       2.947824     -8.769028      5.939222
  H       3.836591     -9.309715      8.130960
  H       5.589878     -8.945558      9.848955
  H       7.045397     -6.923546      9.742156
  H       6.731314     -5.273137      7.900412
  H       4.968733     -5.634210      6.191772
  H       2.422414     -5.226543      5.119099
  H       0.385572     -3.955776      5.672134
  N      -4.404678     -2.799401      4.957305
  N      -4.651815     -1.708130      5.647968
  H      -5.193874     -0.984849      5.173258
  H      -4.881009     -1.839418      6.634199
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.661160669954
  N      -3.265924     -3.512532      2.390444
  C      -2.887271     -4.379015      1.271283
  C      -2.617640     -5.774318      1.786042
  N      -3.643636     -6.135505      2.793110
  C      -4.943591     -6.487714      2.169214
  C      -6.062125     -6.245445      3.166587
  N      -5.875118     -4.939847      3.806988
  Mo     -4.048313     -4.246866      4.037564
  N      -2.975706     -5.344028      5.269450
  C      -2.251619     -6.507934      4.746783
  C      -3.138529     -7.182458      3.716705
  H      -2.003549     -7.214382      5.549362
  H      -1.288557     -6.201085      4.305576
  H      -4.001939     -7.637247      4.220984
  H      -2.608361     -7.966705      3.149918
  H      -7.026115     -6.286752      2.634814
  H      -6.088716     -7.049675      3.924971
  H      -5.081098     -5.824533      1.304524
  H      -4.930496     -7.530768      1.809673
  H      -1.972956     -4.004447      0.786582
  H      -3.681862     -4.377840      0.503214
  H      -1.639965     -5.786124      2.285991
  H      -2.599066     -6.516056      0.969632
  C      -3.389791     -1.651631      0.695176
  C      -3.105860     -2.057940      2.140584
  C      -1.709901     -1.574663      2.637360
  C      -0.547530     -2.374383      2.115264
  C      -0.110224     -3.508237      2.818401
  C       0.912627     -4.315755      2.327237
  C       1.546569     -4.013184      1.113565
  C       2.698355     -4.861518      0.612413
  C       3.940933     -4.683372      1.461778
  C       4.614263     -3.454433      1.483751
  C       5.719362     -3.260621      2.312333
  C       6.165997     -4.292660      3.144323
  C       5.509426     -5.524651      3.124000
  C       4.412060     -5.718259      2.280308
  C       1.127741     -2.870245      0.420025
  C       0.100569     -2.061214      0.913174
  C      -7.962195     -5.183986      5.156805
  C      -7.110254     -4.281748      4.263044
  C      -7.907726     -3.704256      3.062995
  C      -8.937559     -2.700386      3.507833
  C     -10.282635     -3.053354      3.689360
  C     -11.211267     -2.126119      4.158765
  C     -10.830142     -0.810501      4.458269
  C     -11.842043      0.185146      4.986368
  C     -12.392913     -0.215472      6.339430
  C     -13.713999     -0.658754      6.478098
  C     -14.209533     -1.055063      7.723569
  C     -13.387221     -1.010194      8.850557
  C     -12.067498     -0.565442      8.724378
  C     -11.576184     -0.174001      7.478846
  C      -9.489627     -0.453002      4.268039
  C      -8.559037     -1.383748      3.802392
  C      -3.527782     -6.417265      7.451153
  C      -3.001348     -5.168217      6.737306
  C      -1.663912     -4.629451      7.319327
  C      -0.409510     -5.412167      7.026594
  C      -0.140426     -6.656532      7.618418
  C       0.999555     -7.383441      7.275136
  C       1.926332     -6.883227      6.350212
  C       3.176591     -7.659205      5.988904
  C       4.279462     -7.474515      7.012350
  C       4.485218     -8.419147      8.026150
  C       5.480960     -8.230554      8.986845
  C       6.289045     -7.091914      8.945031
  C       6.095743     -6.145597      7.935449
  C       5.097717     -6.336587      6.977786
  C       1.686323     -5.619919      5.797737
  C       0.537642     -4.900639      6.128848
  H      -4.381830     -2.000039      0.373452
  H      -2.640133     -2.034352     -0.010782
  H      -3.379095     -0.554962      0.626909
  H      -3.849102     -1.547258      2.768224
  H      -1.606580     -0.513607      2.361707
  H      -1.720505     -1.626981      3.737399
  H      -0.589071     -3.760534      3.766322
  H       1.247531     -5.177323      2.912551
  H       2.912492     -4.590309     -0.433071
  H       2.413021     -5.924396      0.619029
  H       4.263324     -2.635654      0.850685
  H       6.232693     -2.297042      2.315658
  H       7.028668     -4.141302      3.795758
  H       5.861519     -6.345734      3.751566
  H       3.896273     -6.682201      2.264462
  H       1.614631     -2.605965     -0.521899
  H      -0.202252     -1.174538      0.350320
  H      -7.371062     -5.557877      6.005165
  H      -8.815983     -4.617442      5.552515
  H      -8.363316     -6.045820      4.603263
  H      -6.790696     -3.420401      4.865172
  H      -7.182718     -3.222160      2.388105
  H      -8.390344     -4.520446      2.502589
  H     -10.606738     -4.070629      3.454995
  H     -12.252194     -2.427828      4.298708
  H     -11.367458      1.176264      5.054458
  H     -12.676322      0.278216      4.273399
  H     -14.364523     -0.687814      5.600163
  H     -15.243201     -1.395149      7.813013
  H     -13.773005     -1.315342      9.824947
  H     -11.420452     -0.520334      9.602907
  H     -10.542337      0.169319      7.385080
  H      -9.173997      0.571846      4.480116
  H      -7.519673     -1.077398      3.646326
  H      -4.511015     -6.696827      7.045733
  H      -2.857985     -7.282504      7.359439
  H      -3.643516     -6.206641      8.523902
  H      -3.732521     -4.370538      6.926583
  H      -1.534043     -3.605539      6.935167
  H      -1.811103     -4.545772      8.409085
  H      -0.834586     -7.070290      8.353557
  H       1.177185     -8.355950      7.741393
  H       3.534511     -7.316092      5.006161
  H       2.937400     -8.729093      5.895777
  H       3.860811     -9.315803      8.061505
  H       5.629078     -8.977752      9.769076
  H       7.070782     -6.945564      9.692503
  H       6.727268     -5.255924      7.890518
  H       4.950486     -5.591605      6.191680
  H       2.409754     -5.183609      5.106123
  H       0.378305     -3.914217      5.684331
  N      -4.411874     -2.786886      4.970905
  N      -4.649978     -1.697408      5.667630
  H      -5.173806     -0.962258      5.191012
  H      -4.900900     -1.835239      6.647507
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.661296064920
  N      -3.256677     -3.512647      2.419954
  C      -2.888560     -4.379929      1.297617
  C      -2.621860     -5.776136      1.811242
  N      -3.649011     -6.135730      2.817429
  C      -4.947697     -6.490028      2.191621
  C      -6.068550     -6.242950      3.185064
  N      -5.882197     -4.934484      3.819809
  Mo     -4.055150     -4.245395      4.061132
  N      -2.989272     -5.344973      5.296667
  C      -2.260883     -6.505874      4.773851
  C      -3.144682     -7.181606      3.742308
  H      -2.011946     -7.212287      5.576169
  H      -1.298035     -6.196379      4.333612
  H      -4.008995     -7.637326      4.244300
  H      -2.612288     -7.965242      3.176884
  H      -7.031842     -6.285629      2.652290
  H      -6.097049     -7.043827      3.946971
  H      -5.082469     -5.830979      1.323388
  H      -4.933744     -7.534762      1.836991
  H      -1.976474     -4.008211      0.806879
  H      -3.688113     -4.376238      0.534636
  H      -1.644691     -5.790577      2.312087
  H      -2.604803     -6.517320      0.994266
  C      -3.360458     -1.640145      0.736730
  C      -3.075270     -2.059470      2.178162
  C      -1.669988     -1.599876      2.671101
  C      -0.517242     -2.399373      2.127385
  C      -0.080676     -3.548829      2.805264
  C       0.940535     -4.347248      2.295937
  C       1.574557     -4.018303      1.088879
  C       2.730549     -4.851439      0.570200
  C       3.952947     -4.720791      1.456738
  C       4.627682     -3.495857      1.553800
  C       5.709052     -3.343020      2.421088
  C       6.129587     -4.413160      3.218078
  C       5.472955     -5.641341      3.121843
  C       4.399914     -5.793282      2.239194
  C       1.154029     -2.861968      0.418960
  C       0.127828     -2.063008      0.929971
  C      -7.977856     -5.172838      5.158144
  C      -7.118238     -4.273266      4.268499
  C      -7.907222     -3.695688      3.062582
  C      -8.943410     -2.695046      3.499642
  C     -10.288239     -3.053348      3.673044
  C     -11.223385     -2.129702      4.136382
  C     -10.849161     -0.812552      4.437723
  C     -11.867611      0.178924      4.961232
  C     -12.415701     -0.220828      6.315719
  C     -13.730599     -0.682114      6.454632
  C     -14.222443     -1.079054      7.701300
  C     -13.402715     -1.016749      8.829366
  C     -12.089381     -0.553737      8.702995
  C     -11.601672     -0.161701      7.456197
  C      -9.509013     -0.449715      4.255200
  C      -8.571897     -1.376824      3.795613
  C      -3.524122     -6.422206      7.480478
  C      -3.012518     -5.168206      6.764093
  C      -1.679256     -4.617141      7.343065
  C      -0.418887     -5.385520      7.038663
  C      -0.133217     -6.631124      7.619752
  C       1.008809     -7.346009      7.259231
  C       1.919767     -6.833769      6.325097
  C       3.168123     -7.601300      5.940483
  C       4.284262     -7.425372      6.950983
  C       4.519337     -8.388825      7.940108
  C       5.528017     -8.206955      8.888846
  C       6.319600     -7.056598      8.859156
  C       6.097295     -6.091520      7.873475
  C       5.086518     -6.275462      6.928173
  C       1.664680     -5.568428      5.784430
  C       0.515180     -4.859505      6.135267
  H      -4.358220     -1.974102      0.417563
  H      -2.618608     -2.028485      0.025522
  H      -3.335955     -0.543346      0.674431
  H      -3.806960     -1.541066      2.812973
  H      -1.558249     -0.535275      2.413283
  H      -1.673621     -1.670112      3.770389
  H      -0.556968     -3.820903      3.748758
  H       1.275296     -5.221405      2.862933
  H       2.969989     -4.528639     -0.454928
  H       2.439135     -5.911390      0.514723
  H       4.295425     -2.648399      0.949061
  H       6.223824     -2.382232      2.482653
  H       6.973228     -4.294491      3.900550
  H       5.805033     -6.490594      3.722153
  H       3.883490     -6.754082      2.164000
  H       1.640128     -2.578929     -0.517863
  H      -0.175673     -1.164715      0.386284
  H      -7.392384     -5.546392      6.010475
  H      -8.832616     -4.603906      5.548139
  H      -8.377483     -6.034411      4.603185
  H      -6.801249     -3.412419      4.872802
  H      -7.177706     -3.212027      2.393834
  H      -8.383384     -4.512829      2.497912
  H     -10.606603     -4.072010      3.436939
  H     -12.263898     -2.435374      4.270540
  H     -11.399172      1.173123      5.026080
  H     -12.702238      0.263955      4.247728
  H     -14.379435     -0.725020      5.576026
  H     -15.251326     -1.433281      7.790924
  H     -13.785764     -1.322336      9.804683
  H     -11.444522     -0.494668      9.582289
  H     -10.572685      0.195883      7.362389
  H      -9.198998      0.576556      4.468578
  H      -7.532643     -1.066954      3.646384
  H      -4.503962     -6.715043      7.076395
  H      -2.843922     -7.279403      7.390703
  H      -3.641916     -6.210557      8.552834
  H      -3.751321     -4.377975      6.954494
  H      -1.561540     -3.590086      6.963167
  H      -1.822676     -4.540115      8.433818
  H      -0.815202     -7.055920      8.360042
  H       1.200297     -8.319549      7.717851
  H       3.513166     -7.245651      4.957581
  H       2.930786     -8.670657      5.836844
  H       3.907913     -9.294670      7.965864
  H       5.699007     -8.968800      9.652027
  H       7.111080     -6.916038      9.597408
  H       6.715811     -5.192316      7.837921
  H       4.917005     -5.516463      6.160373
  H       2.376105     -5.121770      5.086888
  H       0.343056     -3.870044      5.701819
  N      -4.416339     -2.785282      4.995042
  N      -4.647662     -1.697849      5.696841
  H      -5.164923     -0.957428      5.222384
  H      -4.903970     -1.840293      6.674145
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.661382694145
  N      -3.244462     -3.513698      2.456525
  C      -2.884387     -4.378549      1.329635
  C      -2.620959     -5.776950      1.838613
  N      -3.650040     -6.137781      2.842045
  C      -4.947310     -6.491713      2.212869
  C      -6.070667     -6.242357      3.202949
  N      -5.885567     -4.932342      3.834909
  Mo     -4.058448     -4.248446      4.090057
  N      -3.003425     -5.356034      5.327204
  C      -2.268199     -6.510939      4.801664
  C      -3.146997     -7.185437      3.765364
  H      -2.017789     -7.219317      5.601696
  H      -1.305730     -6.195638      4.364284
  H      -4.012310     -7.644509      4.262668
  H      -2.611171     -7.966095      3.199167
  H      -7.033179     -6.285861      2.669028
  H      -6.100639     -7.041570      3.966587
  H      -5.079071     -5.834072      1.343111
  H      -4.932949     -7.537023      1.859907
  H      -1.973615     -4.007878      0.835863
  H      -3.687320     -4.370352      0.570175
  H      -1.644716     -5.795100      2.341194
  H      -2.604345     -6.515486      1.019222
  C      -3.333260     -1.629032      0.786494
  C      -3.046858     -2.061190      2.223775
  C      -1.634177     -1.621028      2.713422
  C      -0.489171     -2.416850      2.147873
  C      -0.053660     -3.581588      2.799629
  C       0.964715     -4.371264      2.271583
  C       1.598724     -4.016193      1.071619
  C       2.754809     -4.837823      0.533322
  C       3.958127     -4.768341      1.452640
  C       4.638415     -3.555653      1.633174
  C       5.698112     -3.458628      2.534356
  C       6.090247     -4.573505      3.283325
  C       5.429445     -5.789727      3.102900
  C       4.379154     -5.885318      2.185556
  C       1.178432     -2.845245      0.427174
  C       0.153657     -2.056305      0.956388
  C      -7.992276     -5.164610      5.157149
  C      -7.122992     -4.267567      4.273946
  C      -7.900752     -3.688440      3.061218
  C      -8.942823     -2.690073      3.489225
  C     -10.287789     -3.052428      3.653759
  C     -11.228876     -2.131398      4.110080
  C     -10.860614     -0.812964      4.413175
  C     -11.885167      0.175189      4.931063
  C     -12.432151     -0.222707      6.286620
  C     -13.743695     -0.693368      6.425887
  C     -14.233928     -1.089188      7.673509
  C     -13.416001     -1.016360      8.802254
  C     -12.106126     -0.543839      8.675564
  C     -11.619970     -0.152942      7.427777
  C      -9.520465     -0.446043      4.239052
  C      -8.577427     -1.370486      3.786363
  C      -3.523264     -6.449306      7.507022
  C      -3.032338     -5.184608      6.794901
  C      -1.708549     -4.615756      7.378030
  C      -0.437929     -5.360658      7.058620
  C      -0.128074     -6.606915      7.625445
  C       1.018650     -7.302865      7.243932
  C       1.909624     -6.771132      6.301324
  C       3.158130     -7.523021      5.888015
  C       4.289436     -7.353400      6.882564
  C       4.563262     -8.338542      7.839560
  C       5.587231     -8.162102      8.773119
  C       6.355474     -6.995867      8.759475
  C       6.094950     -6.009217      7.804898
  C       5.068889     -6.187346      6.875336
  C       1.632197     -5.503797      5.776885
  C       0.478715     -4.812912      6.149969
  H      -4.335497     -1.951024      0.469135
  H      -2.597753     -2.020207      0.070140
  H      -3.297985     -0.532159      0.730891
  H      -3.769247     -1.538323      2.865515
  H      -1.516631     -0.552901      2.473826
  H      -1.630976     -1.709668      3.811596
  H      -0.527206     -3.872458      3.738617
  H       1.298986     -5.257727      2.819842
  H       3.020233     -4.464261     -0.467914
  H       2.452516     -5.889522      0.413496
  H       4.326470     -2.674138      1.067574
  H       6.217401     -2.506724      2.661154
  H       6.915958     -4.498751      3.993484
  H       5.739753     -6.672295      3.665439
  H       3.857971     -6.836205      2.044936
  H       1.663844     -2.543261     -0.504042
  H      -0.150109     -1.146292      0.432728
  H      -7.414438     -5.538547      6.014421
  H      -8.848643     -4.593317      5.540007
  H      -8.389517     -6.025544      4.599472
  H      -6.809104     -3.407817      4.881487
  H      -7.165127     -3.203329      2.400355
  H      -8.370202     -4.505576      2.490803
  H     -10.601338     -4.072165      3.415883
  H     -12.269336     -2.440089      4.237544
  H     -11.422339      1.172207      4.992584
  H     -12.719447      0.252758      4.216343
  H     -14.391302     -0.744699      5.546819
  H     -15.260210     -1.450836      7.763373
  H     -13.797877     -1.321084      9.778307
  H     -11.462741     -0.476373      9.555343
  H     -10.593590      0.212023      7.333805
  H      -9.215193      0.581405      4.453583
  H      -7.538062     -1.057790      3.644161
  H      -4.494632     -6.761983      7.097500
  H      -2.825165     -7.292304      7.421031
  H      -3.651264     -6.240721      8.578820
  H      -3.784774     -4.407660      6.986464
  H      -1.608845     -3.582659      7.009297
  H      -1.850403     -4.553471      8.469878
  H      -0.795219     -7.048444      8.369581
  H       1.229116     -8.277951      7.690910
  H       3.485581     -7.150680      4.905142
  H       2.926914     -8.592468      5.771781
  H       3.970030     -9.256661      7.852467
  H       5.788254     -8.940688      9.511681
  H       7.158550     -6.859803      9.485960
  H       6.695227     -5.097291      7.781804
  H       4.870185     -5.412506      6.130960
  H       2.328256     -5.041182      5.074283
  H       0.287750     -3.821146      5.729499
  N      -4.420052     -2.789972      5.026558
  N      -4.649814     -1.705113      5.732497
  H      -5.171851     -0.965640      5.263075
  H      -4.899841     -1.851465      6.710301
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.661497960719
  N      -3.229677     -3.506413      2.460580
  C      -2.879510     -4.375133      1.332978
  C      -2.619399     -5.773435      1.845086
  N      -3.650441     -6.129655      2.848949
  C      -4.945277     -6.491168      2.218566
  C      -6.071357     -6.236275      3.204194
  N      -5.888177     -4.921680      3.826981
  Mo     -4.062733     -4.235324      4.088699
  N      -3.012739     -5.336032      5.337041
  C      -2.274840     -6.493096      4.817282
  C      -3.148417     -7.172276      3.779140
  H      -2.029486     -7.200593      5.619652
  H      -1.309691     -6.180386      4.384004
  H      -4.015469     -7.630192      4.274479
  H      -2.609508     -7.955400      3.219395
  H      -7.032587     -6.283573      2.668325
  H      -6.103096     -7.030002      3.973397
  H      -5.075878     -5.841044      1.342981
  H      -4.927583     -7.539163      1.873995
  H      -1.971088     -4.008656      0.832239
  H      -3.686907     -4.367508      0.578092
  H      -1.644823     -5.792253      2.349989
  H      -2.602531     -6.514391      1.027956
  C      -3.296552     -1.616281      0.796359
  C      -3.011481     -2.055732      2.231812
  C      -1.593962     -1.633750      2.719392
  C      -0.452931     -2.422686      2.135768
  C      -0.013722     -3.599329      2.762503
  C       1.009544     -4.372289      2.219812
  C       1.646510     -3.986492      1.030687
  C       2.811670     -4.787129      0.479091
  C       3.989116     -4.766774      1.434368
  C       4.665959     -3.565638      1.691496
  C       5.697678     -3.514111      2.628164
  C       6.065268     -4.664153      3.335055
  C       5.409565     -5.868926      3.077449
  C       4.385980     -5.917539      2.127007
  C       1.219835     -2.805623      0.409412
  C       0.188345     -2.034810      0.952229
  C      -7.984230     -5.154949      5.167260
  C      -7.126699     -4.260606      4.269680
  C      -7.916816     -3.697300      3.057787
  C      -8.965216     -2.704709      3.483329
  C     -10.306273     -3.077174      3.657475
  C     -11.252856     -2.160891      4.111694
  C     -10.894048     -0.837320      4.403609
  C     -11.923500      0.145598      4.921455
  C     -12.450834     -0.243653      6.287159
  C     -13.751251     -0.738306      6.445155
  C     -14.221768     -1.127394      7.702384
  C     -13.394949     -1.023788      8.822109
  C     -12.096016     -0.527131      8.676715
  C     -11.629579     -0.142903      7.419440
  C      -9.558001     -0.460645      4.220067
  C      -8.609492     -1.380064      3.768791
  C      -3.525837     -6.418773      7.524951
  C      -3.041399     -5.156419      6.804406
  C      -1.721404     -4.578767      7.385428
  C      -0.453199     -5.330859      7.075076
  C      -0.143188     -6.566350      7.664586
  C       0.995218     -7.276153      7.284262
  C       1.875377     -6.771461      6.316478
  C       3.109885     -7.543978      5.901529
  C       4.260858     -7.361568      6.870773
  C       4.557547     -8.337341      7.829924
  C       5.598628     -8.148530      8.742554
  C       6.360509     -6.979142      8.704463
  C       6.077454     -6.001938      7.746168
  C       5.034974     -6.192054      6.838211
  C       1.598330     -5.513554      5.769896
  C       0.455785     -4.806683      6.145585
  H      -4.302076     -1.928158      0.479878
  H      -2.565646     -2.013051      0.078499
  H      -3.250939     -0.519703      0.742737
  H      -3.724460     -1.525240      2.877639
  H      -1.471265     -0.562444      2.497319
  H      -1.585768     -1.740569      3.816075
  H      -0.486749     -3.911707      3.694569
  H       1.344342     -5.270982      2.746573
  H       3.105959     -4.362591     -0.493181
  H       2.509913     -5.829632      0.294878
  H       4.373886     -2.658874      1.156142
  H       6.215446     -2.571266      2.814186
  H       6.867886     -4.625354      4.073845
  H       5.699403     -6.776668      3.609758
  H       3.870013     -6.859782      1.923464
  H       1.706868     -2.481321     -0.513245
  H      -0.119851     -1.115309      0.448472
  H      -7.397035     -5.519097      6.022287
  H      -8.839258     -4.584002      5.553411
  H      -8.382853     -6.021988      4.620401
  H      -6.813735     -3.394142      4.868114
  H      -7.189396     -3.211316      2.388764
  H      -8.382574     -4.523204      2.497169
  H     -10.612133     -4.101394      3.429519
  H     -12.289698     -2.477757      4.247351
  H     -11.470254      1.147741      4.967611
  H     -12.766008      0.206816      4.215015
  H     -14.405803     -0.814254      5.573157
  H     -15.239683     -1.507938      7.806805
  H     -13.761607     -1.323046      9.805535
  H     -11.445914     -0.435234      9.549177
  H     -10.611767      0.241185      7.311036
  H      -9.260356      0.570731      4.425763
  H      -7.573383     -1.060102      3.620636
  H      -4.491976     -6.744288      7.113498
  H      -2.819348     -7.255594      7.450096
  H      -3.661349     -6.201946      8.594102
  H      -3.798376     -4.382297      6.990720
  H      -1.619619     -3.550048      7.005519
  H      -1.866931     -4.504506      8.476003
  H      -0.801821     -6.987707      8.427568
  H       1.207543     -8.241627      7.750589
  H       3.422476     -7.203850      4.902429
  H       2.865178     -8.613796      5.821500
  H       3.969170     -9.257965      7.860843
  H       5.817872     -8.920206      9.483005
  H       7.176287     -6.833209      9.414537
  H       6.673405     -5.087947      7.703663
  H       4.821016     -5.426378      6.088927
  H       2.287284     -5.072145      5.046594
  H       0.262954     -3.823438      5.708191
  N      -4.423006     -2.776875      5.023526
  N      -4.643608     -1.694577      5.736015
  H      -5.153991     -0.947433      5.265934
  H      -4.910243     -1.848800      6.708278
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.661619933021
  N      -3.220818     -3.525443      2.488824
  C      -2.875269     -4.387212      1.354443
  C      -2.618482     -5.790202      1.856203
  N      -3.650525     -6.152009      2.857520
  C      -4.945922     -6.509431      2.225727
  C      -6.072093     -6.255549      3.212396
  N      -5.887348     -4.941981      3.836932
  Mo     -4.060995     -4.263694      4.109337
  N      -3.021869     -5.377460      5.354918
  C      -2.280326     -6.529404      4.828250
  C      -3.149148     -7.201164      3.780934
  H      -2.038998     -7.244653      5.624850
  H      -1.313484     -6.212510      4.402658
  H      -4.017018     -7.664576      4.269788
  H      -2.607678     -7.979703      3.217260
  H      -7.032890     -6.301198      2.675607
  H      -6.105111     -7.050409      3.980289
  H      -5.075749     -5.856091      1.352408
  H      -4.930156     -7.556114      1.877232
  H      -1.967193     -4.019707      0.853808
  H      -3.684218     -4.372959      0.601265
  H      -1.644768     -5.814303      2.362730
  H      -2.600637     -6.525594      1.034131
  C      -3.301670     -1.627208      0.833622
  C      -3.008050     -2.071895      2.265775
  C      -1.592095     -1.644878      2.749957
  C      -0.446329     -2.415841      2.151484
  C       0.002078     -3.598935      2.758579
  C       1.029945     -4.355086      2.202500
  C       1.663331     -3.945061      1.019494
  C       2.831008     -4.731999      0.454888
  C       3.998498     -4.747604      1.422705
  C       4.684357     -3.560921      1.720498
  C       5.709062     -3.547493      2.666313
  C       6.061216     -4.721487      3.340309
  C       5.395510     -5.911629      3.043522
  C       4.377129     -5.921441      2.086529
  C       1.227485     -2.757519      0.417613
  C       0.189293     -2.004427      0.973037
  C      -7.984902     -5.162725      5.177698
  C      -7.125439     -4.275935      4.274699
  C      -7.912554     -3.717882      3.058935
  C      -8.958268     -2.718855      3.475651
  C     -10.300631     -3.084802      3.653807
  C     -11.243952     -2.160609      4.098672
  C     -10.880340     -0.835450      4.377662
  C     -11.905907      0.155941      4.886290
  C     -12.425939     -0.211949      6.260633
  C     -13.726825     -0.699735      6.434016
  C     -14.190937     -1.068131      7.699820
  C     -13.356896     -0.950721      8.812636
  C     -12.057059     -0.461053      8.651787
  C     -11.597177     -0.097273      7.386178
  C      -9.543052     -0.465701      4.190584
  C      -8.597996     -1.392764      3.747892
  C      -3.546073     -6.497319      7.524309
  C      -3.072191     -5.219738      6.824424
  C      -1.766889     -4.630461      7.426406
  C      -0.488563     -5.357824      7.099276
  C      -0.157152     -6.594988      7.673013
  C       0.987901     -7.284956      7.276538
  C       1.852996     -6.758567      6.306379
  C       3.097162     -7.508126      5.879817
  C       4.252562     -7.307615      6.840158
  C       4.582078     -8.287896      7.783710
  C       5.625943     -8.084899      8.690355
  C       6.356493     -6.895589      8.662129
  C       6.039780     -5.913188      7.719670
  C       4.995375     -6.117778      6.817515
  C       1.552859     -5.499605      5.774227
  C       0.404858     -4.811741      6.167260
  H      -4.306711     -1.942957      0.519777
  H      -2.571465     -2.016588      0.111201
  H      -3.262237     -0.530166      0.784610
  H      -3.719945     -1.548130      2.917999
  H      -1.478967     -0.570182      2.539499
  H      -1.576616     -1.764637      3.845178
  H      -0.467373     -3.928001      3.686631
  H       1.369777     -5.261507      2.712007
  H       3.136921     -4.279637     -0.501053
  H       2.526981     -5.767204      0.235385
  H       4.406861     -2.636713      1.207860
  H       6.235131     -2.615967      2.883276
  H       6.857173     -4.712070      4.087087
  H       5.670598     -6.836530      3.553480
  H       3.856579     -6.853257      1.849203
  H       1.712838     -2.413674     -0.498753
  H      -0.126703     -1.078930      0.485627
  H      -7.399585     -5.519461      6.037078
  H      -8.840769     -4.588563      5.557047
  H      -8.382045     -6.034559      4.637627
  H      -6.809894     -3.406590      4.867489
  H      -7.182655     -3.236859      2.389068
  H      -8.379059     -4.545540      2.501629
  H     -10.610403     -4.110081      3.436490
  H     -12.281784     -2.472705      4.237071
  H     -11.451421      1.158183      4.914910
  H     -12.752133      0.207901      4.183687
  H     -14.386549     -0.786727      5.567070
  H     -15.209393     -1.443464      7.816141
  H     -13.718525     -1.233744      9.802612
  H     -11.401280     -0.358336      9.518673
  H     -10.578962      0.281829      7.265792
  H      -9.241490      0.566487      4.385821
  H      -7.561128     -1.077421      3.596277
  H      -4.498260     -6.837285      7.092635
  H      -2.822136     -7.319390      7.455438
  H      -3.705231     -6.292473      8.592416
  H      -3.844202     -4.460410      7.011865
  H      -1.680569     -3.592078      7.070040
  H      -1.917362     -4.583439      8.517664
  H      -0.802054     -7.031616      8.438984
  H       1.218431     -8.251019      7.732723
  H       3.394270     -7.165157      4.877005
  H       2.869298     -8.582211      5.806481
  H       4.018371     -9.223976      7.805456
  H       5.871753     -8.860716      9.417875
  H       7.173608     -6.737048      9.367835
  H       6.611314     -4.983456      7.685326
  H       4.755814     -5.348214      6.080463
  H       2.230930     -5.043419      5.049192
  H       0.194018     -3.827529      5.741636
  N      -4.421202     -2.811119      5.053521
  N      -4.644381     -1.734084      5.772409
  H      -5.160009     -0.986471      5.308413
  H      -4.901468     -1.894369      6.746540
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.661743909218
  N      -3.220996     -3.560031      2.538973
  C      -2.870070     -4.408148      1.396258
  C      -2.611571     -5.816541      1.882277
  N      -3.646194     -6.192188      2.877016
  C      -4.940616     -6.544459      2.239979
  C      -6.068468     -6.301028      3.228484
  N      -5.885536     -4.992394      3.864059
  Mo     -4.060280     -4.319524      4.149889
  N      -3.029125     -5.449154      5.387171
  C      -2.282969     -6.592674      4.848243
  C      -3.145341     -7.252738      3.788311
  H      -2.043636     -7.319023      5.635131
  H      -1.315216     -6.267918      4.431568
  H      -4.013445     -7.726134      4.267293
  H      -2.599379     -8.022107      3.216279
  H      -7.028026     -6.343701      2.689159
  H      -6.101641     -7.102473      3.989372
  H      -5.070750     -5.882200      1.373392
  H      -4.923530     -7.587310      1.880584
  H      -1.961906     -4.032943      0.901261
  H      -3.677287     -4.388675      0.641240
  H      -1.639212     -5.844565      2.392335
  H      -2.588073     -6.542675      1.052276
  C      -3.339413     -1.652353      0.895582
  C      -3.033995     -2.100917      2.324002
  C      -1.626294     -1.652505      2.807668
  C      -0.468064     -2.393348      2.195059
  C      -0.000447     -3.578726      2.783422
  C       1.039722     -4.307453      2.215333
  C       1.664626     -3.868995      1.038060
  C       2.840423     -4.634827      0.465060
  C       4.002258     -4.673345      1.438694
  C       4.683647     -3.494985      1.777172
  C       5.712111     -3.511874      2.719048
  C       6.073285     -4.707764      3.347218
  C       5.408573     -5.888791      3.013579
  C       4.383965     -5.868053      2.063230
  C       1.208269     -2.680673      0.453678
  C       0.157700     -1.953907      1.021645
  C      -7.986662     -5.199325      5.201314
  C      -7.125172     -4.321942      4.291933
  C      -7.907598     -3.774713      3.068978
  C      -8.941599     -2.756943      3.469420
  C     -10.288671     -3.101977      3.653587
  C     -11.220935     -2.156352      4.076639
  C     -10.841141     -0.829897      4.327360
  C     -11.855378      0.185982      4.808839
  C     -12.378616     -0.135735      6.193416
  C     -13.687281     -0.595973      6.381955
  C     -14.156185     -0.918824      7.658475
  C     -13.318877     -0.783008      8.766606
  C     -12.010695     -0.321113      8.590411
  C     -11.546224     -0.002630      7.314439
  C      -9.498762     -0.481866      4.136169
  C      -8.564896     -1.430216      3.715225
  C      -3.564071     -6.609414      7.536619
  C      -3.100473     -5.316875      6.858621
  C      -1.806464     -4.720178      7.481045
  C      -0.521664     -5.423824      7.128833
  C      -0.167609     -6.662050      7.686242
  C       0.978148     -7.336542      7.265158
  C       1.822492     -6.791614      6.286772
  C       3.072908     -7.520140      5.843100
  C       4.243912     -7.276837      6.774545
  C       4.618834     -8.237558      7.721297
  C       5.676751     -7.998233      8.602576
  C       6.375156     -6.790725      8.545712
  C       6.011819     -5.826958      7.600726
  C       4.953901     -6.068186      6.723908
  C       1.498803     -5.531534      5.769696
  C       0.349766     -4.860044      6.186528
  H      -4.339114     -1.984449      0.581431
  H      -2.603461     -2.022716      0.169158
  H      -3.320515     -0.554436      0.853768
  H      -3.752406     -1.595352      2.983106
  H      -1.534952     -0.573573      2.607816
  H      -1.602838     -1.784472      3.901158
  H      -0.464935     -3.927352      3.707072
  H       1.395320     -5.216722      2.707965
  H       3.150043     -4.162087     -0.479734
  H       2.540173     -5.666147      0.221918
  H       4.401693     -2.554268      1.298090
  H       6.236016     -2.586737      2.966618
  H       6.872014     -4.721508      4.090819
  H       5.688486     -6.829444      3.490908
  H       3.867797     -6.793905      1.794819
  H       1.688854     -2.313419     -0.456169
  H      -0.174061     -1.025662      0.550311
  H      -7.405563     -5.542760      6.069045
  H      -8.846991     -4.623203      5.567664
  H      -8.377113     -6.079949      4.670697
  H      -6.808992     -3.446647      4.875344
  H      -7.173005     -3.309308      2.393073
  H      -8.382404     -4.604803      2.522593
  H     -10.611874     -4.127319      3.457146
  H     -12.263033     -2.452543      4.217851
  H     -11.390475      1.183937      4.808126
  H     -12.701572      0.227573      4.105527
  H     -14.348780     -0.697046      5.517941
  H     -15.180773     -1.272943      7.786461
  H     -13.684124     -1.030226      9.764775
  H     -11.352196     -0.204302      9.453409
  H     -10.522055      0.355713      7.182067
  H      -9.184079      0.550370      4.309185
  H      -7.524423     -1.130166      3.557463
  H      -4.500412     -6.964006      7.082485
  H      -2.821976     -7.415723      7.476922
  H      -3.749739     -6.416393      8.602476
  H      -3.886491     -4.572174      7.049120
  H      -1.735644     -3.671405      7.153445
  H      -1.956600     -4.706424      8.572991
  H      -0.795885     -7.110802      8.458866
  H       1.226645     -8.303776      7.709137
  H       3.338162     -7.192102      4.826264
  H       2.867439     -8.600384      5.799887
  H       4.079793     -9.187318      7.764299
  H       5.958394     -8.759436      9.332480
  H       7.202491     -6.601833      9.231753
  H       6.557589     -4.882915      7.545104
  H       4.677247     -5.312829      5.985610
  H       2.160935     -5.065645      5.035578
  H       0.119845     -3.875415      5.772365
  N      -4.427078     -2.878958      5.109586
  N      -4.661252     -1.810380      5.836873
  H      -5.174826     -1.058299      5.376320
  H      -4.919871     -1.979547      6.809772
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.661872813987
  N      -3.213273     -3.581560      2.599951
  C      -2.864772     -4.410598      1.442519
  C      -2.606330     -5.826873      1.904432
  N      -3.643499     -6.219210      2.891003
  C      -4.936519     -6.561386      2.245571
  C      -6.066625     -6.330368      3.234883
  N      -5.884731     -5.029362      3.886482
  Mo     -4.059684     -4.367365      4.194345
  N      -3.040747     -5.521899      5.417834
  C      -2.288941     -6.653315      4.861482
  C      -3.144890     -7.295738      3.785485
  H      -2.050870     -7.393842      5.635376
  H      -1.320409     -6.318025      4.455134
  H      -4.014104     -7.780119      4.251398
  H      -2.594559     -8.053188      3.201762
  H      -7.024679     -6.366792      2.692476
  H      -6.101270     -7.140917      3.985915
  H      -5.064333     -5.886686      1.388256
  H      -4.919305     -7.599014      1.871601
  H      -1.957633     -4.027990      0.951317
  H      -3.673817     -4.379038      0.689782
  H      -1.634834     -5.863496      2.415895
  H      -2.580437     -6.538945      1.062482
  C      -3.352064     -1.650273      0.985875
  C      -3.035168     -2.118477      2.405319
  C      -1.627973     -1.671244      2.887415
  C      -0.469392     -2.382715      2.241851
  C       0.010545     -3.583087      2.788771
  C       1.052745     -4.283724      2.191623
  C       1.667023     -3.802570      1.025860
  C       2.842426     -4.545528      0.425458
  C       3.992671     -4.656173      1.406387
  C       4.692333     -3.510844      1.813890
  C       5.717586     -3.599499      2.755363
  C       6.056500     -4.835151      3.314469
  C       5.369574     -5.982941      2.915869
  C       4.347837     -5.890673      1.966439
  C       1.197746     -2.600511      0.481709
  C       0.144541     -1.901029      1.078912
  C      -7.995457     -5.228901      5.208760
  C      -7.125802     -4.354952      4.304534
  C      -7.897140     -3.807334      3.075143
  C      -8.922808     -2.776434      3.463538
  C     -10.274805     -3.104852      3.641306
  C     -11.199894     -2.144507      4.046939
  C     -10.807700     -0.819471      4.286119
  C     -11.814890      0.213319      4.745437
  C     -12.346624     -0.077621      6.133552
  C     -13.660905     -0.520219      6.324895
  C     -14.139134     -0.812310      7.605408
  C     -13.305491     -0.663076      8.714525
  C     -11.991435     -0.219052      8.535371
  C     -11.517728      0.068792      7.255589
  C      -9.459910     -0.488549      4.103057
  C      -8.533286     -1.451541      3.699606
  C      -3.576942     -6.729742      7.543252
  C      -3.132260     -5.418038      6.890682
  C      -1.854327     -4.809458      7.537976
  C      -0.556880     -5.478820      7.166444
  C      -0.171615     -6.714884      7.707715
  C       0.984014     -7.361098      7.269017
  C       1.806844     -6.788939      6.287807
  C       3.071693     -7.483617      5.831078
  C       4.249360     -7.192089      6.740324
  C       4.684908     -8.138330      7.675698
  C       5.750768     -7.856802      8.534750
  C       6.396205     -6.620682      8.466708
  C       5.971258     -5.670486      7.533642
  C       4.905606     -5.954002      6.679319
  C       1.450372     -5.531565      5.784701
  C       0.292255     -4.888401      6.220415
  H      -4.351722     -1.983560      0.672617
  H      -2.618107     -2.005068      0.249823
  H      -3.339766     -0.551729      0.960231
  H      -3.751146     -1.627608      3.077817
  H      -1.548976     -0.586383      2.715495
  H      -1.591486     -1.832773      3.976457
  H      -0.446986     -3.963697      3.703220
  H       1.418723     -5.205570      2.651034
  H       3.166969     -4.026062     -0.489271
  H       2.532207     -5.558315      0.122938
  H       4.427774     -2.539570      1.388778
  H       6.256736     -2.699168      3.056178
  H       6.852045     -4.905003      4.058252
  H       5.629570     -6.952835      3.343422
  H       3.815076     -6.791018      1.648391
  H       1.671923     -2.199435     -0.417262
  H      -0.197121     -0.960116      0.640972
  H      -7.423243     -5.567858      6.084197
  H      -8.860601     -4.652347      5.563265
  H      -8.378781     -6.112626      4.678053
  H      -6.810426     -3.479131      4.887480
  H      -7.154580     -3.351300      2.401403
  H      -8.376697     -4.635155      2.529592
  H     -10.608268     -4.128316      3.452265
  H     -12.246482     -2.427865      4.181398
  H     -11.341698      1.207282      4.728074
  H     -12.658026      0.249464      4.038176
  H     -14.319132     -0.631349      5.459620
  H     -15.168069     -1.152790      7.735508
  H     -13.677952     -0.886106      9.715726
  H     -11.335712     -0.091942      9.399036
  H     -10.489351      0.413964      7.120878
  H      -9.135099      0.542018      4.267204
  H      -7.488735     -1.163740      3.545618
  H      -4.494443     -7.103122      7.066170
  H      -2.812550     -7.515573      7.491403
  H      -3.789725     -6.552768      8.606717
  H      -3.935887     -4.693001      7.084908
  H      -1.804424     -3.750482      7.241280
  H      -2.006943     -4.831544      8.629194
  H      -0.783537     -7.183084      8.481937
  H       1.258013     -8.326664      7.701424
  H       3.309554     -7.160502      4.805689
  H       2.899931     -8.570296      5.805725
  H       4.186944     -9.109903      7.726865
  H       6.079775     -8.607151      9.256039
  H       7.229416     -6.397875      9.135286
  H       6.475054     -4.703869      7.470029
  H       4.580564     -5.209347      5.950238
  H       2.094169     -5.048129      5.045464
  H       0.037285     -3.904678      5.819829
  N      -4.431465     -2.943100      5.176071
  N      -4.673701     -1.886990      5.918738
  H      -5.178721     -1.124521      5.464592
  H      -4.945050     -2.071864      6.885817
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.661950292461
  N      -3.209200     -3.612571      2.659874
  C      -2.863813     -4.423956      1.488893
  C      -2.606813     -5.847436      1.928341
  N      -3.646615     -6.254072      2.906939
  C      -4.938491     -6.585217      2.253400
  C      -6.070588     -6.364359      3.242841
  N      -5.889112     -5.070385      3.908647
  Mo     -4.063548     -4.421929      4.238215
  N      -3.058891     -5.601471      5.448668
  C      -2.300897     -6.720345      4.875863
  C      -3.151125     -7.345888      3.785316
  H      -2.062749     -7.473698      5.637256
  H      -1.332392     -6.374283      4.478688
  H      -4.021847     -7.839401      4.238595
  H      -2.597158     -8.092364      3.190958
  H      -7.027254     -6.394663      2.697736
  H      -6.106947     -7.182792      3.985143
  H      -5.063073     -5.899061      1.404756
  H      -4.922162     -7.617967      1.866264
  H      -1.957351     -4.035398      1.001173
  H      -3.674616     -4.380333      0.738603
  H      -1.636153     -5.893500      2.440773
  H      -2.579888     -6.546141      1.075343
  C      -3.363294     -1.659471      1.073364
  C      -3.038393     -2.146281      2.484622
  C      -1.632500     -1.700112      2.968761
  C      -0.471392     -2.381464      2.296084
  C       0.021637     -3.593746      2.804370
  C       1.070159     -4.263420      2.184296
  C       1.677515     -3.739284      1.033570
  C       2.857053     -4.454949      0.409833
  C       3.991540     -4.637417      1.397612
  C       4.693748     -3.526702      1.888087
  C       5.709934     -3.685485      2.830270
  C       6.036642     -4.958167      3.307135
  C       5.344611     -6.071578      2.828017
  C       4.331789     -5.909066      1.878253
  C       1.194098     -2.526871      0.526976
  C       0.134293     -1.857779      1.147244
  C      -8.013050     -5.260550      5.209557
  C      -7.130850     -4.389973      4.314745
  C      -7.887307     -3.838214      3.078138
  C      -8.902420     -2.792406      3.454410
  C     -10.259339     -3.102498      3.626703
  C     -11.175234     -2.126798      4.016460
  C     -10.768637     -0.804127      4.244221
  C     -11.766429      0.246266      4.683225
  C     -12.304685     -0.013923      6.074906
  C     -13.625595     -0.434119      6.270726
  C     -14.111155     -0.695455      7.555148
  C     -13.278180     -0.537556      8.663537
  C     -11.957289     -0.116171      8.479768
  C     -11.476334      0.141001      7.196227
  C      -9.415534     -0.491771      4.067797
  C      -8.498066     -1.470152      3.680705
  C      -3.590212     -6.855011      7.550274
  C      -3.168051     -5.524409      6.922013
  C      -1.907231     -4.902263      7.591605
  C      -0.596794     -5.533114      7.200590
  C      -0.174747     -6.764387      7.725187
  C       0.991370     -7.377568      7.266761
  C       1.786889     -6.776518      6.280331
  C       3.064072     -7.434152      5.803603
  C       4.250296     -7.094222      6.684685
  C       4.751875     -8.024193      7.603190
  C       5.827757     -7.700043      8.434325
  C       6.417253     -6.437009      8.354546
  C       5.925709     -5.502442      7.438420
  C       4.850116     -5.828524      6.612410
  C       1.392185     -5.524377      5.792059
  C       0.224878     -4.913820      6.249161
  H      -4.362404     -1.993408      0.759018
  H      -2.630147     -1.999857      0.329867
  H      -3.356619     -0.560607      1.063165
  H      -3.753248     -1.668684      3.167652
  H      -1.565373     -0.610261      2.824637
  H      -1.586409     -1.889934      4.052730
  H      -0.431354     -4.006930      3.706887
  H       1.447408     -5.195013      2.613240
  H       3.199442     -3.886842     -0.468742
  H       2.541587     -5.445217      0.043940
  H       4.438061     -2.527194      1.527858
  H       6.251695     -2.811011      3.195779
  H       6.824704     -5.083318      4.051493
  H       5.593780     -7.069193      3.193797
  H       3.794933     -6.782601      1.498582
  H       1.663403     -2.092667     -0.359137
  H      -0.217728     -0.906853      0.740241
  H      -7.452713     -5.598735      6.092937
  H      -8.882177     -4.682289      5.551635
  H      -8.390219     -6.144927      4.675578
  H      -6.816447     -3.515459      4.900144
  H      -7.134768     -3.393381      2.407929
  H      -8.373349     -4.661947      2.532271
  H     -10.604388     -4.123456      3.445140
  H     -12.226214     -2.396079      4.145661
  H     -11.283462      1.235131      4.649478
  H     -12.607490      0.278409      3.973348
  H     -14.282984     -0.551626      5.405686
  H     -15.145210     -1.018589      7.688693
  H     -13.656275     -0.736441      9.667691
  H     -11.301949      0.017429      9.342726
  H     -10.442851      0.469009      7.057877
  H      -9.079199      0.536420      4.223306
  H      -7.449315     -1.196120      3.529893
  H      -4.487645     -7.248039      7.051269
  H      -2.803281     -7.618862      7.506429
  H      -3.829003     -6.694741      8.610786
  H      -3.989279     -4.820243      7.120090
  H      -1.881288     -3.834737      7.324266
  H      -2.059886     -4.959021      8.681383
  H      -0.766467     -7.253955      8.501925
  H       1.295358     -8.339457      7.687048
  H       3.269804     -7.114172      4.770196
  H       2.928194     -8.526073      5.793208
  H       4.297307     -9.016320      7.663190
  H       6.208191     -8.438081      9.142896
  H       7.258231     -6.180537      9.000963
  H       6.385442     -4.514723      7.365971
  H       4.473505     -5.096294      5.895880
  H       2.013111     -5.021466      5.046384
  H      -0.060005     -3.933143      5.861787
  N      -4.438501     -3.012322      5.239511
  N      -4.687433     -1.967194      5.995060
  H      -5.193244     -1.199675      5.549338
  H      -4.961812     -2.165185      6.959108
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662114994994
  N      -3.213809     -3.634512      2.684640
  C      -2.871975     -4.433491      1.503790
  C      -2.620297     -5.862626      1.926379
  N      -3.662082     -6.276526      2.899192
  C      -4.954704     -6.591264      2.239495
  C      -6.086525     -6.375369      3.229248
  N      -5.901314     -5.088966      3.908723
  Mo     -4.071960     -4.458763      4.252425
  N      -3.078822     -5.661007      5.448963
  C      -2.320652     -6.772278      4.862392
  C      -3.172681     -7.382148      3.763973
  H      -2.081542     -7.534575      5.614601
  H      -1.353024     -6.419521      4.468652
  H      -4.045789     -7.877119      4.210573
  H      -2.620977     -8.123038      3.160571
  H      -7.042352     -6.397148      2.682403
  H      -6.126146     -7.200740      3.963675
  H      -5.073872     -5.893419      1.399681
  H      -4.944430     -7.619401      1.840012
  H      -1.963389     -4.044424      1.020496
  H      -3.682888     -4.376556      0.754620
  H      -1.649997     -5.918951      2.437833
  H      -2.596498     -6.550834      1.064761
  C      -3.362931     -1.663044      1.120605
  C      -3.040153     -2.167333      2.526141
  C      -1.633436     -1.730111      3.017942
  C      -0.471791     -2.399330      2.334448
  C       0.025668     -3.617798      2.824571
  C       1.076253     -4.274707      2.193382
  C       1.680949     -3.731851      1.049812
  C       2.856734     -4.437497      0.406059
  C       3.990350     -4.667995      1.383592
  C       4.709054     -3.583459      1.906735
  C       5.729100     -3.786029      2.836419
  C       6.042475     -5.078170      3.268038
  C       5.332503     -6.165651      2.756703
  C       4.317735     -5.959361      1.817365
  C       1.193943     -2.513431      0.563059
  C       0.133521     -1.856336      1.194516
  C      -8.038869     -5.277449      5.183976
  C      -7.141252     -4.402609      4.309315
  C      -7.881478     -3.831214      3.071518
  C      -8.887483     -2.777153      3.449808
  C     -10.248348     -3.074554      3.610850
  C     -11.156728     -2.092416      4.002061
  C     -10.738399     -0.775791      4.241613
  C     -11.728480      0.282170      4.680105
  C     -12.276806      0.022428      6.068031
  C     -13.604531     -0.380011      6.255236
  C     -14.100427     -0.639271      7.536112
  C     -13.271186     -0.496991      8.649488
  C     -11.943670     -0.093531      8.474257
  C     -11.452335      0.161391      7.194178
  C      -9.380902     -0.475711      4.076434
  C      -8.470828     -1.460697      3.688546
  C      -3.602870     -6.944724      7.532460
  C      -3.194755     -5.601227      6.922409
  C      -1.944408     -4.972738      7.605368
  C      -0.621803     -5.570679      7.206136
  C      -0.169540     -6.798410      7.714258
  C       1.015003     -7.373178      7.252810
  C       1.797991     -6.736452      6.279300
  C       3.095445     -7.349999      5.797188
  C       4.270227     -6.981157      6.682013
  C       4.805389     -7.905415      7.587729
  C       5.872877     -7.556563      8.419141
  C       6.422004     -6.274673      8.351905
  C       5.897668     -5.345950      7.448285
  C       4.829595     -5.696820      6.622405
  C       1.370024     -5.490103      5.804160
  C       0.184281     -4.918566      6.264035
  H      -4.363785     -1.988472      0.802918
  H      -2.631989     -1.998730      0.372958
  H      -3.350722     -0.564189      1.123357
  H      -3.754737     -1.695471      3.213576
  H      -1.567922     -0.637818      2.891207
  H      -1.587539     -1.937814      4.098439
  H      -0.426077     -4.048011      3.719994
  H       1.457558     -5.210413      2.609691
  H       3.205511     -3.842674     -0.452076
  H       2.530796     -5.410948      0.005708
  H       4.461971     -2.569047      1.583903
  H       6.282945     -2.930821      3.228482
  H       6.833724     -5.237930      4.001970
  H       5.572478     -7.178057      3.086748
  H       3.765658     -6.812854      1.415158
  H       1.659961     -2.064947     -0.317747
  H      -0.219734     -0.899875      0.801466
  H      -7.491674     -5.628018      6.070676
  H      -8.910271     -4.699189      5.520475
  H      -8.412349     -6.154452      4.635491
  H      -6.826173     -3.536592      4.906989
  H      -7.118959     -3.389816      2.410378
  H      -8.373470     -4.644323      2.515259
  H     -10.602395     -4.090606      3.419463
  H     -12.211298     -2.351623      4.122680
  H     -11.235908      1.266466      4.653094
  H     -12.565651      0.324402      3.966213
  H     -14.259179     -0.484605      5.386458
  H     -15.139621     -0.948352      7.663064
  H     -13.657250     -0.694333      9.650926
  H     -11.291117      0.027527      9.341181
  H     -10.413559      0.475225      7.062421
  H      -9.035379      0.547835      4.241908
  H      -7.418390     -1.196269      3.545866
  H      -4.490059     -7.345479      7.021363
  H      -2.804926     -7.697421      7.488120
  H      -3.853538     -6.798041      8.592250
  H      -4.024346     -4.908753      7.125986
  H      -1.936463     -3.900073      7.358050
  H      -2.096266     -5.053322      8.693788
  H      -0.752518     -7.314722      8.480316
  H       1.343375     -8.332274      7.660829
  H       3.292584     -7.010126      4.768478
  H       2.995221     -8.445328      5.771908
  H       4.382975     -8.912210      7.638530
  H       6.278795     -8.290178      9.118152
  H       7.257819     -5.999677      8.997417
  H       6.326240     -4.343738      7.384603
  H       4.429088     -4.968779      5.914245
  H       1.977337     -4.960916      5.066640
  H      -0.126060     -3.941386      5.886834
  N      -4.443230     -3.058556      5.268026
  N      -4.694211     -2.019588      6.031314
  H      -5.209147     -1.252307      5.594719
  H      -4.961740     -2.223486      6.996419
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662238180928
  N      -3.215108     -3.662810      2.731105
  C      -2.876671     -4.443420      1.536687
  C      -2.628844     -5.879597      1.935972
  N      -3.673466     -6.306421      2.899599
  C      -4.965241     -6.604774      2.230756
  C      -6.099145     -6.397684      3.219101
  N      -5.913716     -5.119926      3.915058
  Mo     -4.082180     -4.509304      4.281685
  N      -3.104964     -5.739591      5.461212
  C      -2.339878     -6.836285      4.857360
  C      -3.189101     -7.428287      3.746614
  H      -2.097154     -7.609689      5.596931
  H      -1.374280     -6.470187      4.470406
  H      -4.064232     -7.929017      4.182250
  H      -2.636073     -8.159009      3.132140
  H      -7.053238     -6.411377      2.669147
  H      -6.141819     -7.231447      3.943880
  H      -5.078486     -5.893735      1.401256
  H      -4.958767     -7.627153      1.816645
  H      -1.966827     -4.050474      1.058961
  H      -3.688189     -4.370861      0.789604
  H      -1.659385     -5.947318      2.447403
  H      -2.606271     -6.553161      1.062779
  C      -3.358425     -1.664760      1.200574
  C      -3.036381     -2.194569      2.596842
  C      -1.626999     -1.771996      3.095271
  C      -0.467727     -2.422205      2.389992
  C       0.036273     -3.651348      2.846924
  C       1.088894     -4.286636      2.196306
  C       1.689163     -3.710984      1.066389
  C       2.862749     -4.395392      0.394327
  C       3.981598     -4.712161      1.363467
  C       4.711755     -3.677364      1.965047
  C       5.719970     -3.958099      2.887408
  C       6.009414     -5.281626      3.232680
  C       5.287654     -6.319999      2.642055
  C       4.286172     -6.034965      1.708804
  C       1.196197     -2.482328      0.614074
  C       0.134698     -1.846506      1.264764
  C      -8.071769     -5.306773      5.152856
  C      -7.153161     -4.427507      4.305039
  C      -7.869499     -3.833133      3.063537
  C      -8.863392     -2.766806      3.440076
  C     -10.229670     -3.045968      3.585444
  C     -11.127924     -2.053659      3.974519
  C     -10.693590     -0.744863      4.226661
  C     -11.673002      0.324774      4.660994
  C     -12.234186      0.070242      6.044891
  C     -13.570513     -0.307569      6.222568
  C     -14.079365     -0.560353      7.499642
  C     -13.254749     -0.436106      8.618705
  C     -11.918868     -0.057376      8.452936
  C     -11.414550      0.190921      7.176545
  C      -9.330233     -0.462658      4.077126
  C      -8.430229     -1.457942      3.691998
  C      -3.609709     -7.064216      7.522114
  C      -3.229968     -5.702409      6.934423
  C      -1.996703     -5.058712      7.633535
  C      -0.658151     -5.606508      7.218734
  C      -0.159397     -6.826094      7.702866
  C       1.045495     -7.346711      7.229537
  C       1.801976     -6.662452      6.267837
  C       3.120511     -7.216350      5.769640
  C       4.285023     -6.817894      6.655217
  C       4.872467     -7.741160      7.529339
  C       5.933462     -7.367204      8.357755
  C       6.425152     -6.061029      8.318605
  C       5.849317     -5.133129      7.446123
  C       4.787130     -5.509347      6.623604
  C       1.324946     -5.425970      5.813757
  C       0.118561     -4.909445      6.284779
  H      -4.362065     -1.978350      0.879736
  H      -2.631419     -1.992981      0.445887
  H      -3.338834     -0.566216      1.221941
  H      -3.748270     -1.730344      3.292320
  H      -1.563029     -0.676527      2.996968
  H      -1.577719     -2.008038      4.169677
  H      -0.410640     -4.108525      3.731490
  H       1.477291     -5.229472      2.589853
  H       3.232559     -3.751432     -0.418361
  H       2.523920     -5.333349     -0.074582
  H       4.480773     -2.639512      1.712118
  H       6.281620     -3.140066      3.342689
  H       6.790637     -5.503317      3.960915
  H       5.510649     -7.356155      2.903652
  H       3.722827     -6.850291      1.247745
  H       1.657905     -2.008668     -0.255843
  H      -0.221246     -0.880701      0.897482
  H      -7.542871     -5.672186      6.044568
  H      -8.946225     -4.727937      5.480512
  H      -8.439623     -6.174535      4.586206
  H      -6.840179     -3.571764      4.918576
  H      -7.092560     -3.398637      2.414786
  H      -8.368294     -4.633316      2.494741
  H     -10.595907     -4.055537      3.383030
  H     -12.187351     -2.298256      4.082959
  H     -11.167682      1.302703      4.639500
  H     -12.504974      0.378244      3.941846
  H     -14.221759     -0.397430      5.349563
  H     -15.125021     -0.850090      7.619269
  H     -13.650833     -0.628459      9.617229
  H     -11.269750      0.049268      9.324356
  H     -10.369105      0.485207      7.052169
  H      -8.972310      0.554848      4.253061
  H      -7.372773     -1.207593      3.560844
  H      -4.478200     -7.483247      6.993746
  H      -2.791027     -7.794873      7.481173
  H      -3.879487     -6.936021      8.579661
  H      -4.075050     -5.031033      7.144381
  H      -2.018736     -3.980186      7.413741
  H      -2.143995     -5.172476      8.719627
  H      -0.722644     -7.378465      8.458619
  H       1.411075     -8.299952      7.619206
  H       3.300523     -6.847272      4.747844
  H       3.064213     -8.313808      5.720413
  H       4.495189     -8.766619      7.559055
  H       6.379469     -8.100260      9.032589
  H       7.257075     -5.767123      8.960843
  H       6.233302     -4.111912      7.403353
  H       4.348477     -4.781421      5.937918
  H       1.907431     -4.861100      5.083763
  H      -0.230744     -3.938933      5.923536
  N      -4.453677     -3.123294      5.316492
  N      -4.709543     -2.094372      6.091497
  H      -5.238184     -1.328385      5.668547
  H      -4.964555     -2.307958      7.058120
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662368515944
  N      -3.210744     -3.676133      2.755656
  C      -2.873711     -4.447368      1.554606
  C      -2.630220     -5.887083      1.942681
  N      -3.679451     -6.319017      2.898068
  C      -4.968506     -6.608262      2.219972
  C      -6.107319     -6.403881      3.202297
  N      -5.924655     -5.130351      3.906938
  Mo     -4.092817     -4.531682      4.293073
  N      -3.129913     -5.777426      5.466651
  C      -2.356294     -6.863876      4.856354
  C      -3.200804     -7.448466      3.737991
  H      -2.109814     -7.641175      5.590543
  H      -1.392700     -6.487152      4.474087
  H      -4.078348     -7.950557      4.166714
  H      -2.645497     -8.174550      3.120197
  H      -7.058624     -6.413368      2.647560
  H      -6.154449     -7.241362      3.922663
  H      -5.075079     -5.891660      1.394335
  H      -4.963324     -7.628231      1.799807
  H      -1.962167     -4.053264      1.081143
  H      -3.684552     -4.365474      0.807834
  H      -1.662591     -5.961747      2.456543
  H      -2.607648     -6.552920      1.063535
  C      -3.334560     -1.660572      1.247178
  C      -3.017787     -2.209136      2.637572
  C      -1.602878     -1.806018      3.139564
  C      -0.448613     -2.451729      2.421613
  C       0.060510     -3.684887      2.862629
  C       1.115691     -4.308676      2.203419
  C       1.712592     -3.717246      1.079622
  C       2.886568     -4.386454      0.390080
  C       3.975940     -4.794215      1.357695
  C       4.689587     -3.817504      2.066817
  C       5.664158     -4.179201      2.996765
  C       5.936359     -5.529165      3.241052
  C       5.233915     -6.509727      2.539199
  C       4.267059     -6.142360      1.597907
  C       1.214516     -2.484943      0.643841
  C       0.152541     -1.860206      1.303778
  C      -8.100054     -5.324095      5.112048
  C      -7.164877     -4.437125      4.290670
  C      -7.862508     -3.819522      3.049141
  C      -8.848494     -2.747464      3.430859
  C     -10.218846     -3.014867      3.557722
  C     -11.110766     -2.019895      3.954637
  C     -10.665505     -0.720438      4.233206
  C     -11.637904      0.351919      4.677111
  C     -12.211880      0.081249      6.052886
  C     -13.554325     -0.282168      6.214915
  C     -14.075313     -0.550099      7.483942
  C     -13.257106     -0.455471      8.610734
  C     -11.915552     -0.091036      8.460655
  C     -11.399016      0.172205      7.192025
  C      -9.297766     -0.449466      4.101418
  C      -8.404152     -1.447417      3.708543
  C      -3.604540     -7.119029      7.520592
  C      -3.254863     -5.746034      6.939614
  C      -2.034158     -5.082745      7.640759
  C      -0.683940     -5.592246      7.217396
  C      -0.146826     -6.801026      7.687296
  C       1.072063     -7.278980      7.204732
  C       1.804415     -6.561356      6.249064
  C       3.135419     -7.070331      5.734895
  C       4.293688     -6.666223      6.625959
  C       4.919853     -7.599861      7.461423
  C       5.978255     -7.221242      8.290828
  C       6.429176     -5.899837      8.291667
  C       5.815138     -4.961243      7.457597
  C       4.755769     -5.342726      6.633666
  C       1.288232     -5.336051      5.808242
  C       0.067012     -4.863107      6.287080
  H      -4.342823     -1.957838      0.925219
  H      -2.613535     -1.991119      0.487726
  H      -3.300314     -0.562683      1.279988
  H      -3.724961     -1.743349      3.337007
  H      -1.532305     -0.709408      3.059815
  H      -1.554172     -2.059763      4.210008
  H      -0.378958     -4.155306      3.743871
  H       1.512501     -5.251278      2.590773
  H       3.290256     -3.696992     -0.367552
  H       2.537490     -5.280447     -0.151733
  H       4.468034     -2.760994      1.895756
  H       6.210697     -3.405302      3.539307
  H       6.690237     -5.815424      3.975498
  H       5.447216     -7.565500      2.717795
  H       3.714998     -6.912288      1.052955
  H       1.672625     -1.999174     -0.221340
  H      -0.204346     -0.890162      0.948411
  H      -7.585199     -5.708122      6.004096
  H      -8.975513     -4.745747      5.437898
  H      -8.465440     -6.179704      4.525527
  H      -6.856195     -3.592368      4.921539
  H      -7.074807     -3.387310      2.412129
  H      -8.365770     -4.607257      2.466931
  H     -10.592935     -4.017115      3.334241
  H     -12.173810     -2.254609      4.049175
  H     -11.122987      1.325022      4.675090
  H     -12.464177      0.423676      3.953026
  H     -14.201071     -0.348611      5.336414
  H     -15.125436     -0.828441      7.591498
  H     -13.662646     -0.659823      9.603127
  H     -11.271299     -0.007647      9.338269
  H     -10.348843      0.454683      7.079985
  H      -8.931672      0.561252      4.298503
  H      -7.342638     -1.206720      3.592576
  H      -4.458483     -7.558667      6.985205
  H      -2.767697     -7.829352      7.482972
  H      -3.884455     -7.000463      8.576744
  H      -4.112052     -5.091638      7.152960
  H      -2.081510     -4.002799      7.431382
  H      -2.174596     -5.211360      8.726170
  H      -0.691744     -7.379569      8.437074
  H       1.467876     -8.225067      7.582369
  H       3.305109     -6.668043      4.723740
  H       3.106728     -8.166683      5.652206
  H       4.574403     -8.636983      7.461450
  H       6.453937     -7.962620      8.935777
  H       7.259773     -5.603240      8.934459
  H       6.167074     -3.927712      7.445300
  H       4.288812     -4.605929      5.976379
  H       1.847388     -4.744363      5.082160
  H      -0.315564     -3.901197      5.934305
  N      -4.465627     -3.152186      5.336148
  N      -4.722755     -2.128097      6.117147
  H      -5.259757     -1.363657      5.702480
  H      -4.970027     -2.345739      7.084638
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662438894803
  N      -3.209929     -3.647737      2.717415
  C      -2.868915     -4.431861      1.526217
  C      -2.622683     -5.866453      1.932122
  N      -3.671488     -6.289888      2.891524
  C      -4.959240     -6.592038      2.216381
  C      -6.100199     -6.380671      3.195182
  N      -5.920929     -5.100525      3.888522
  Mo     -4.091446     -4.487189      4.264587
  N      -3.119782     -5.712489      5.453334
  C      -2.346456     -6.807266      4.857137
  C      -3.190035     -7.406599      3.745915
  H      -2.102055     -7.575559      5.601409
  H      -1.381701     -6.437031      4.471703
  H      -4.066835     -7.903883      4.181877
  H      -2.634146     -8.140493      3.138003
  H      -7.050840     -6.396166      2.639289
  H      -6.147827     -7.211899      3.922803
  H      -5.067754     -5.886238      1.381725
  H      -4.950082     -7.616816      1.808110
  H      -1.957611     -4.040133      1.050320
  H      -3.678099     -4.360985      0.776508
  H      -1.655737     -5.931797      2.448399
  H      -2.597201     -6.542896      1.061148
  C      -3.325895     -1.646348      1.189684
  C      -3.010548     -2.182455      2.585528
  C      -1.592950     -1.778999      3.080869
  C      -0.441933     -2.446784      2.377197
  C       0.061849     -3.672069      2.844131
  C       1.114626     -4.315082      2.198786
  C       1.713729     -3.751272      1.062126
  C       2.886910     -4.436790      0.386434
  C       3.974307     -4.820433      1.366874
  C       4.677371     -3.825616      2.061955
  C       5.640775     -4.163248      3.012127
  C       5.914426     -5.506606      3.289667
  C       5.226702     -6.505040      2.598529
  C       4.268971     -6.161618      1.639211
  C       1.220310     -2.526249      0.599638
  C       0.161184     -1.882752      1.245967
  C      -8.088511     -5.305025      5.109525
  C      -7.162905     -4.414904      4.280225
  C      -7.872400     -3.802066      3.043042
  C      -8.866044     -2.739952      3.432261
  C     -10.234029     -3.019266      3.560666
  C     -11.132560     -2.034883      3.968860
  C     -10.696348     -0.734627      4.258285
  C     -11.675295      0.324916      4.718464
  C     -12.243245      0.030398      6.091815
  C     -13.580078     -0.354087      6.251899
  C     -14.094136     -0.647005      7.518199
  C     -13.274605     -0.556631      8.644400
  C     -11.938766     -0.170965      8.496397
  C     -11.429130      0.117337      7.230367
  C      -9.331358     -0.451581      4.123806
  C      -8.431229     -1.438803      3.719052
  C      -3.596322     -7.023679      7.526229
  C      -3.234582     -5.661599      6.926811
  C      -2.004133     -5.002294      7.612339
  C      -0.660154     -5.539564      7.202208
  C      -0.146882     -6.752966      7.686222
  C       1.064886     -7.257656      7.213160
  C       1.814355     -6.562866      6.253714
  C       3.136371     -7.102211      5.748107
  C       4.297767     -6.728363      6.647982
  C       4.888043     -7.676332      7.493055
  C       5.948120     -7.324956      8.332571
  C       6.435221     -6.016527      8.335277
  C       5.856449     -5.063580      7.492199
  C       4.796448     -5.418127      6.657177
  C       1.323637     -5.331809      5.801540
  C       0.109124     -4.831802      6.269989
  H      -4.335432     -1.943105      0.871267
  H      -2.606590     -1.987130      0.433049
  H      -3.287688     -0.548334      1.211542
  H      -3.715770     -1.706643      3.280107
  H      -1.513655     -0.684733      2.981758
  H      -1.547742     -2.013185      4.156057
  H      -0.377099     -4.121515      3.736195
  H       1.506997     -5.251018      2.606873
  H       3.292334     -3.762648     -0.384091
  H       2.539390     -5.341574     -0.138016
  H       4.456080     -2.773948      1.863262
  H       6.177826     -3.375859      3.544552
  H       6.659482     -5.773392      4.040542
  H       5.441575     -7.556060      2.801237
  H       3.728493     -6.944815      1.101517
  H       1.680272     -2.060912     -0.275654
  H      -0.191149     -0.919029      0.869685
  H      -7.564228     -5.688968      5.996164
  H      -8.961276     -4.728274      5.444899
  H      -8.459015     -6.160414      4.525866
  H      -6.855152     -3.568314      4.909093
  H      -7.091765     -3.362442      2.402502
  H      -8.371749     -4.593667      2.462600
  H     -10.600646     -4.022720      3.330278
  H     -12.193291     -2.278821      4.065501
  H     -11.167314      1.301569      4.728441
  H     -12.503886      0.400409      3.997405
  H     -14.228073     -0.417981      5.374134
  H     -15.139915     -0.941758      7.624222
  H     -13.674844     -0.780540      9.634714
  H     -11.293596     -0.090560      9.373602
  H     -10.383303      0.416069      7.120061
  H      -8.972684      0.560246      4.328780
  H      -7.371809     -1.189402      3.603142
  H      -4.461499     -7.457350      7.004209
  H      -2.769483     -7.745251      7.486434
  H      -3.863243     -6.891801      8.584185
  H      -4.082973     -4.994695      7.136605
  H      -2.035691     -3.926406      7.380242
  H      -2.147679     -5.105164      8.700219
  H      -0.703653     -7.314630      8.440011
  H       1.441071     -8.207727      7.600862
  H       3.323520     -6.704083      4.738364
  H       3.081414     -8.197534      5.663954
  H       4.514419     -8.703592      7.491647
  H       6.396517     -8.077515      8.984053
  H       7.266278     -5.741423      8.986943
  H       6.236350     -4.039979      7.481721
  H       4.356682     -4.670181      5.993639
  H       1.897474     -4.755057      5.074667
  H      -0.254957     -3.866936      5.905564
  N      -4.465251     -3.097472      5.293763
  N      -4.717524     -2.067255      6.068565
  H      -5.247079     -1.301795      5.647032
  H      -4.969989     -2.279237      7.035735
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662535880513
  N      -3.198105     -3.632428      2.724022
  C      -2.851810     -4.413704      1.532995
  C      -2.600348     -5.847569      1.939351
  N      -3.650633     -6.277508      2.894586
  C      -4.934224     -6.589461      2.215495
  C      -6.081961     -6.380639      3.188382
  N      -5.910642     -5.098335      3.879710
  Mo     -4.086517     -4.475874      4.265734
  N      -3.118137     -5.697097      5.461496
  C      -2.334383     -6.787629      4.870444
  C      -3.165761     -7.390378      3.751533
  H      -2.094917     -7.556830      5.615132
  H      -1.367144     -6.414070      4.495345
  H      -4.042353     -7.893186      4.181997
  H      -2.602034     -8.121522      3.147599
  H      -7.029411     -6.399348      2.626981
  H      -6.132351     -7.211075      3.916811
  H      -5.043098     -5.888316      1.376966
  H      -4.917910     -7.615474      1.810682
  H      -1.941986     -4.016574      1.058811
  H      -3.659379     -4.347142      0.781019
  H      -1.635880     -5.906717      2.460542
  H      -2.565835     -6.524060      1.068689
  C      -3.323770     -1.628334      1.199750
  C      -2.999733     -2.166008      2.593451
  C      -1.580457     -1.759240      3.080184
  C      -0.430198     -2.426046      2.373306
  C       0.077621     -3.649462      2.838687
  C       1.128243     -4.292138      2.189350
  C       1.721235     -3.729952      1.049031
  C       2.885311     -4.418218      0.360164
  C       3.964742     -4.843270      1.333352
  C       4.694420     -3.877448      2.043191
  C       5.650921     -4.255021      2.985193
  C       5.894355     -5.608958      3.237525
  C       5.181431     -6.578782      2.531409
  C       4.226349     -6.195505      1.584803
  C       1.223619     -2.505421      0.587420
  C       0.165668     -1.863282      1.237311
  C      -8.078648     -5.309165      5.103395
  C      -7.156021     -4.418537      4.271043
  C      -7.868295     -3.810451      3.033345
  C      -8.864812     -2.750828      3.421342
  C     -10.232222     -3.033484      3.551063
  C     -11.132630     -2.051537      3.961112
  C     -10.698851     -0.750365      4.251213
  C     -11.679323      0.305046      4.717013
  C     -12.234682      0.008383      6.094960
  C     -13.566161     -0.389510      6.266028
  C     -14.067316     -0.686336      7.536591
  C     -13.239957     -0.586716      8.656231
  C     -11.909192     -0.187766      8.497304
  C     -11.412556      0.104674      7.227081
  C      -9.334971     -0.464009      4.114187
  C      -8.433017     -1.448781      3.707683
  C      -3.601542     -7.014826      7.532674
  C      -3.245773     -5.650641      6.934778
  C      -2.026382     -4.981557      7.628393
  C      -0.678061     -5.512398      7.222521
  C      -0.163857     -6.724609      7.707735
  C       1.046336     -7.230739      7.232518
  C       1.792958     -6.539489      6.268025
  C       3.113348     -7.081096      5.763483
  C       4.274908     -6.712340      6.664932
  C       4.866666     -7.666813      7.501058
  C       5.925608     -7.321160      8.345154
  C       6.407275     -6.011073      8.363087
  C       5.825209     -5.050858      7.530198
  C       4.768357     -5.400229      6.689441
  C       1.301747     -5.308873      5.816213
  C       0.089974     -4.805409      6.288068
  H      -4.333830     -1.927835      0.885661
  H      -2.606888     -1.965088      0.439085
  H      -3.289349     -0.530218      1.223005
  H      -3.701665     -1.692645      3.292600
  H      -1.502030     -0.665236      2.979657
  H      -1.530210     -1.991306      4.155714
  H      -0.354145     -4.099232      3.733843
  H       1.519616     -5.229998      2.593262
  H       3.304133     -3.731872     -0.392396
  H       2.524517     -5.302975     -0.189300
  H       4.503167     -2.817601      1.857659
  H       6.209350     -3.490444      3.528618
  H       6.633180     -5.905229      3.983467
  H       5.369244     -7.638132      2.716360
  H       3.670532     -6.956597      1.031135
  H       1.679719     -2.039224     -0.289342
  H      -0.189349     -0.900306      0.862061
  H      -7.552293     -5.689868      5.990247
  H      -8.951277     -4.732718      5.439273
  H      -8.449634     -6.166309      4.522681
  H      -6.851481     -3.570230      4.899081
  H      -7.089242     -3.369136      2.392093
  H      -8.365234     -4.604591      2.454259
  H     -10.596610     -4.037856      3.321403
  H     -12.192439     -2.298307      4.059510
  H     -11.176353      1.284327      4.721970
  H     -12.513612      0.375833      4.002140
  H     -14.220028     -0.461807      5.393384
  H     -15.109060     -0.991698      7.651029
  H     -13.630194     -0.813584      9.649769
  H     -11.257971     -0.099949      9.369214
  H     -10.370784      0.413829      7.108482
  H      -8.978646      0.548801      4.318293
  H      -7.374464     -1.196825      3.590741
  H      -4.454648     -7.459692      7.000426
  H      -2.765947     -7.726199      7.506261
  H      -3.884278     -6.884078      8.586544
  H      -4.101985     -4.990978      7.137081
  H      -2.063822     -3.905844      7.396674
  H      -2.175909     -5.085167      8.715421
  H      -0.716139     -7.283834      8.466423
  H       1.423101     -8.179959      7.621755
  H       3.303632     -6.689203      4.751884
  H       3.054432     -8.176793      5.684686
  H       4.497047     -8.695291      7.486905
  H       6.376804     -8.079415      8.987877
  H       7.235528     -5.739665      9.019734
  H       6.200243     -4.025485      7.532834
  H       4.326477     -4.646308      6.034281
  H       1.874314     -4.734640      5.085408
  H      -0.276238     -3.842779      5.921164
  N      -4.469666     -3.089129      5.295421
  N      -4.727317     -2.063607      6.074324
  H      -5.249958     -1.294868      5.650787
  H      -4.989358     -2.283527      7.037030
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662596841259
  N      -3.193629     -3.636286      2.741817
  C      -2.841808     -4.410394      1.548190
  C      -2.584756     -5.844996      1.948110
  N      -3.635911     -6.283830      2.898098
  C      -4.916903     -6.597003      2.215019
  C      -6.068124     -6.395697      3.185856
  N      -5.902161     -5.116432      3.883614
  Mo     -4.081454     -4.490622      4.278319
  N      -3.117516     -5.718734      5.469893
  C      -2.325117     -6.800347      4.875029
  C      -3.149048     -7.399698      3.749369
  H      -2.084331     -7.573526      5.615270
  H      -1.358537     -6.418619      4.506445
  H      -4.024722     -7.909187      4.174133
  H      -2.580138     -8.124289      3.142542
  H      -7.013765     -6.413244      2.621225
  H      -6.119563     -7.230042      3.909763
  H      -5.026064     -5.893527      1.378455
  H      -4.896547     -7.621444      1.806365
  H      -1.933537     -4.006071      1.077040
  H      -3.648524     -4.344760      0.795136
  H      -1.621106     -5.902431      2.472104
  H      -2.544863     -6.517382      1.074538
  C      -3.345915     -1.630286      1.222340
  C      -3.009814     -2.167774      2.613428
  C      -1.592523     -1.747557      3.094252
  C      -0.439194     -2.406202      2.384726
  C       0.079153     -3.624269      2.850844
  C       1.131404     -4.261352      2.198809
  C       1.715642     -3.698454      1.054638
  C       2.878447     -4.383300      0.360681
  C       3.937568     -4.859131      1.332370
  C       4.651579     -3.932466      2.107868
  C       5.585421     -4.360284      3.050810
  C       5.821252     -5.725955      3.239773
  C       5.125214     -6.656719      2.467587
  C       4.193207     -6.222838      1.519633
  C       1.207970     -2.477747      0.592291
  C       0.148196     -1.841617      1.244932
  C      -8.077133     -5.331852      5.094447
  C      -7.149940     -4.438935      4.269698
  C      -7.856021     -3.828165      3.029390
  C      -8.847791     -2.762949      3.414393
  C     -10.216939     -3.038086      3.542483
  C     -11.112836     -2.050514      3.948985
  C     -10.672719     -0.750894      4.236902
  C     -11.648739      0.310326      4.698705
  C     -12.202768      0.022211      6.079035
  C     -13.536447     -0.365930      6.254805
  C     -14.036641     -0.654373      7.527683
  C     -13.206040     -0.556024      8.644981
  C     -11.872912     -0.166802      8.481368
  C     -11.377300      0.117302      7.208897
  C      -9.307199     -0.472065      4.101248
  C      -8.409787     -1.462537      3.698660
  C      -3.592608     -7.058615      7.528933
  C      -3.255047     -5.685407      6.942567
  C      -2.047624     -5.004113      7.646382
  C      -0.692438     -5.512709      7.233789
  C      -0.160513     -6.720474      7.710748
  C       1.053867     -7.208826      7.227728
  C       1.788535     -6.502414      6.264945
  C       3.112374     -7.025827      5.751000
  C       4.273762     -6.655849      6.652154
  C       4.885622     -7.616392      7.466468
  C       5.945635     -7.270479      8.309320
  C       6.408082     -5.953962      8.347592
  C       5.806045     -4.987551      7.536230
  C       4.748169     -5.337147      6.697041
  C       1.280330     -5.274956      5.823356
  C       0.063236     -4.789938      6.300833
  H      -4.354351     -1.939554      0.912201
  H      -2.629187     -1.957459      0.457180
  H      -3.322913     -0.531910      1.248216
  H      -3.713289     -1.703505      3.317193
  H      -1.522808     -0.653274      2.991681
  H      -1.536482     -1.976807      4.170197
  H      -0.343779     -4.075097      3.749848
  H       1.532560     -5.194614      2.604283
  H       3.318095     -3.680217     -0.364461
  H       2.510657     -5.242659     -0.223794
  H       4.465229     -2.864053      1.973435
  H       6.131148     -3.626207      3.646803
  H       6.540311     -6.060853      3.988821
  H       5.306581     -7.724802      2.601355
  H       3.649178     -6.952817      0.914387
  H       1.658086     -2.009244     -0.286416
  H      -0.214629     -0.881699      0.869084
  H      -7.556107     -5.714960      5.983442
  H      -8.951238     -4.755622      5.427074
  H      -8.445657     -6.187322      4.509447
  H      -6.849956     -3.592329      4.902065
  H      -7.073219     -3.391113      2.389727
  H      -8.355646     -4.620139      2.449566
  H     -10.586502     -4.040720      3.313256
  H     -12.174296     -2.291307      4.045052
  H     -11.142930      1.288250      4.697611
  H     -12.483992      0.380404      3.984827
  H     -14.192781     -0.437308      5.383860
  H     -15.080234     -0.952172      7.645693
  H     -13.595543     -0.776333      9.640347
  H     -11.219011     -0.079995      9.351457
  H     -10.333693      0.419020      7.086771
  H      -8.946029      0.539707      4.302402
  H      -7.349921     -1.215839      3.581292
  H      -4.430460     -7.517046      6.984008
  H      -2.742587     -7.753046      7.509463
  H      -3.890730     -6.938885      8.579846
  H      -4.122520     -5.040268      7.144138
  H      -2.100666     -3.926585      7.426030
  H      -2.196879     -5.121138      8.732038
  H      -0.702545     -7.291368      8.468306
  H       1.443266     -8.156188      7.609226
  H       3.296062     -6.624227      4.742036
  H       3.063399     -8.121486      5.662711
  H       4.530787     -8.649794      7.435971
  H       6.412467     -8.033514      8.935068
  H       7.236525     -5.681945      9.003853
  H       6.165771     -3.956819      7.555550
  H       4.289811     -4.577986      6.059559
  H       1.844350     -4.688319      5.095473
  H      -0.317376     -3.830211      5.940612
  N      -4.473237     -3.110670      5.314782
  N      -4.738761     -2.090621      6.098452
  H      -5.270325     -1.326079      5.679679
  H      -4.993666     -2.316797      7.061117
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662628426786
  N      -3.192826     -3.639585      2.733622
  C      -2.838368     -4.418257      1.543837
  C      -2.580828     -5.851018      1.949348
  N      -3.633665     -6.286539      2.898959
  C      -4.913961     -6.600302      2.215222
  C      -6.066081     -6.396800      3.184512
  N      -5.899453     -5.117589      3.881722
  Mo     -4.079307     -4.489199      4.273536
  N      -3.115752     -5.713603      5.469088
  C      -2.324916     -6.798396      4.878052
  C      -3.148831     -7.400219      3.754002
  H      -2.086068     -7.569887      5.620729
  H      -1.357350     -6.419212      4.509206
  H      -4.025037     -7.907733      4.180062
  H      -2.580276     -8.127137      3.149616
  H      -7.010849     -6.413204      2.618297
  H      -6.120024     -7.230745      3.908624
  H      -5.021751     -5.898461      1.377127
  H      -4.893688     -7.625567      1.808561
  H      -1.929894     -4.014933      1.072120
  H      -3.644183     -4.356493      0.789458
  H      -1.617978     -5.906028      2.475386
  H      -2.539019     -6.526812      1.078554
  C      -3.355855     -1.643681      1.202680
  C      -3.016813     -2.171089      2.596774
  C      -1.602515     -1.740325      3.076198
  C      -0.444801     -2.398146      2.373608
  C       0.077181     -3.610253      2.850086
  C       1.132878     -4.248387      2.204893
  C       1.717222     -3.692090      1.057746
  C       2.884944     -4.377042      0.372765
  C       3.938923     -4.851807      1.350004
  C       4.641524     -3.926104      2.136838
  C       5.572310     -4.354685      3.082411
  C       5.815741     -5.720049      3.263708
  C       5.131138     -6.649834      2.480279
  C       4.202778     -6.215108      1.529021
  C       1.205489     -2.476966      0.584671
  C       0.142314     -1.839922      1.230430
  C      -8.072661     -5.334762      5.094433
  C      -7.147252     -4.440743      4.268983
  C      -7.855212     -3.830280      3.029519
  C      -8.846915     -2.765539      3.416143
  C     -10.215902     -3.040591      3.545867
  C     -11.111296     -2.052956      3.953252
  C     -10.670874     -0.753347      4.240932
  C     -11.646522      0.307806      4.703679
  C     -12.198489      0.019913      6.084890
  C     -13.531865     -0.368210      6.262565
  C     -14.030445     -0.655973      7.536231
  C     -13.198488     -0.556916      8.652385
  C     -11.865603     -0.167571      8.486891
  C     -11.371595      0.115817      7.213686
  C      -9.305523     -0.474667      4.103942
  C      -8.408666     -1.465126      3.700106
  C      -3.595221     -7.047849      7.530544
  C      -3.255500     -5.676685      6.941503
  C      -2.047626     -4.994254      7.645190
  C      -0.693026     -5.503793      7.231308
  C      -0.162594     -6.712420      7.707683
  C       1.050335     -7.202976      7.223311
  C       1.785738     -6.497262      6.260447
  C       3.107058     -7.024131      5.743643
  C       4.270631     -6.663534      6.645954
  C       4.880667     -7.631031      7.453430
  C       5.943180     -7.293760      8.296548
  C       6.410784     -5.979216      8.341119
  C       5.811219     -5.006080      7.536062
  C       4.750191     -5.346830      6.697235
  C       1.279741     -5.268082      5.820635
  C       0.063659     -4.781388      6.298875
  H      -4.362462     -1.960442      0.894137
  H      -2.637225     -1.971187      0.439397
  H      -3.339027     -0.545069      1.222275
  H      -3.722913     -1.707475      3.298454
  H      -1.537943     -0.646564      2.965116
  H      -1.546361     -1.961111      4.153901
  H      -0.346314     -4.056020      3.751394
  H       1.537275     -5.176380      2.618689
  H       3.327796     -3.675239     -0.351757
  H       2.521302     -5.237539     -0.212517
  H       4.448358     -2.858029      2.009715
  H       6.109293     -3.621600      3.687526
  H       6.532166     -6.055160      4.015272
  H       5.318945     -7.717661      2.606395
  H       3.666942     -6.944093      0.915174
  H       1.655833     -2.012995     -0.296329
  H      -0.223881     -0.884432      0.846620
  H      -7.550620     -5.717223      5.983082
  H      -8.946924     -4.759066      5.427769
  H      -8.441018     -6.190643      4.509911
  H      -6.847388     -3.594079      4.901193
  H      -7.073531     -3.392186      2.389184
  H      -8.354746     -4.622386      2.449859
  H     -10.585957     -4.043038      3.316586
  H     -12.172730     -2.293691      4.049812
  H     -11.141152      1.285969      4.701343
  H     -12.482827      0.377653      3.991002
  H     -14.189259     -0.439849      5.392422
  H     -15.073918     -0.953661      7.655697
  H     -13.586739     -0.776708      9.648363
  H     -11.210640     -0.080077      9.356131
  H     -10.328249      0.417884      7.090116
  H      -8.943951      0.537032      4.304750
  H      -7.349004     -1.218168      3.581218
  H      -4.433451     -7.506006      6.986001
  H      -2.746002     -7.743484      7.513081
  H      -3.893946     -6.925478      8.580979
  H      -4.122838     -5.030492      7.140211
  H      -2.100767     -3.916899      7.423998
  H      -2.196344     -5.110121      8.730966
  H      -0.705017     -7.283068      8.465194
  H       1.437707     -8.151654      7.603606
  H       3.291315     -6.619009      4.736326
  H       3.053161     -8.119251      5.650664
  H       4.521898     -8.662929      7.417585
  H       6.408014     -8.061929      8.917488
  H       7.241319     -5.713673      8.997401
  H       6.175111     -3.976911      7.560481
  H       4.292403     -4.582507      6.065666
  H       1.845607     -4.681435      5.093998
  H      -0.314505     -3.820015      5.941063
  N      -4.472388     -3.106601      5.306141
  N      -4.739077     -2.084892      6.087251
  H      -5.267365     -1.319934      5.665515
  H      -4.996211     -2.308833      7.049638
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662381889409
  N      -3.187660     -3.591818      2.662270
  C      -2.839713     -4.363273      1.464949
  C      -2.580318     -5.798194      1.860467
  N      -3.627502     -6.240782      2.814615
  C      -4.910866     -6.552568      2.135630
  C      -6.057408     -6.356130      3.112757
  N      -5.887644     -5.080916      3.816678
  Mo     -4.066636     -4.451558      4.200322
  N      -3.095656     -5.677574      5.388511
  C      -2.307605     -6.761519      4.788051
  C      -3.136364     -7.358533      3.662808
  H      -2.068660     -7.538682      5.523996
  H      -1.340294     -6.382629      4.419350
  H      -4.009833     -7.869916      4.089267
  H      -2.569514     -8.082651      3.052929
  H      -7.004639     -6.370392      2.550583
  H      -6.106781     -7.194432      3.832018
  H      -5.024063     -5.845662      1.302734
  H      -4.891295     -7.575208      1.722702
  H      -1.933268     -3.959583      0.989985
  H      -3.649343     -4.296048      0.715080
  H      -1.616367     -5.854672      2.381069
  H      -2.539826     -6.469342      0.985965
  C      -3.296339     -1.578033      1.148228
  C      -2.989819     -2.124325      2.542448
  C      -1.580779     -1.726477      3.057372
  C      -0.420139     -2.408852      2.385261
  C       0.024098     -3.656619      2.848136
  C       1.077434     -4.324565      2.231528
  C       1.743719     -3.760973      1.134432
  C       2.907152     -4.481773      0.482467
  C       3.887842     -5.055637      1.481973
  C       4.654802     -4.207228      2.295356
  C       5.547428     -4.730889      3.230613
  C       5.691073     -6.114532      3.369717
  C       4.933118     -6.968399      2.567537
  C       4.035607     -6.439774      1.634497
  C       1.309499     -2.511407      0.674708
  C       0.241201     -1.847740      1.284899
  C      -8.038770     -5.322241      5.061890
  C      -7.134593     -4.414522      4.228080
  C      -7.867000     -3.800553      3.006078
  C      -8.868939     -2.755757      3.418366
  C     -10.231096     -3.053063      3.567964
  C     -11.134050     -2.084144      4.002277
  C     -10.708593     -0.781299      4.297766
  C     -11.691533      0.258066      4.791964
  C     -12.207389     -0.051074      6.182309
  C     -13.527301     -0.470982      6.385263
  C     -13.992134     -0.778124      7.667192
  C     -13.139228     -0.667071      8.766152
  C     -11.819213     -0.246628      8.575235
  C     -11.358944      0.056095      7.294019
  C      -9.350440     -0.480038      4.140441
  C      -8.445754     -1.451939      3.709468
  C      -3.592667     -7.027335      7.442651
  C      -3.250501     -5.652999      6.861594
  C      -2.059368     -4.960769      7.586169
  C      -0.692883     -5.439516      7.176389
  C      -0.146737     -6.646221      7.639569
  C       1.079939     -7.108055      7.161404
  C       1.809844     -6.378026      6.212258
  C       3.150725     -6.869556      5.713504
  C       4.289517     -6.491115      6.639667
  C       4.914227     -7.454797      7.440181
  C       5.952738     -7.102433      8.306850
  C       6.380179     -5.775909      8.382864
  C       5.762895     -4.805597      7.587586
  C       4.726909     -5.161707      6.724484
  C       1.285117     -5.152954      5.782240
  C       0.059973     -4.691636      6.262569
  H      -4.301288     -1.876509      0.817714
  H      -2.568677     -1.908778      0.395909
  H      -3.263499     -0.480080      1.178715
  H      -3.698411     -1.657816      3.238694
  H      -1.489271     -0.633238      2.955567
  H      -1.557466     -1.957637      4.133539
  H      -0.469682     -4.111178      3.707986
  H       1.407487     -5.288678      2.622918
  H       3.420965     -3.782575     -0.195610
  H       2.524946     -5.300778     -0.148729
  H       4.548905     -3.124683      2.191136
  H       6.139851     -4.057460      3.852624
  H       6.380873     -6.522591      4.109235
  H       5.035822     -8.050227      2.670112
  H       3.449269     -7.111919      1.003018
  H       1.824457     -2.042835     -0.167335
  H      -0.064239     -0.866208      0.915081
  H      -7.500346     -5.701970      5.941744
  H      -8.914664     -4.757523      5.409128
  H      -8.404910     -6.179840      4.479736
  H      -6.830326     -3.569854      4.860887
  H      -7.100418     -3.341466      2.362323
  H      -8.361192     -4.592821      2.422630
  H     -10.589365     -4.059185      3.337413
  H     -12.189042     -2.343355      4.116638
  H     -11.203001      1.244548      4.787589
  H     -12.544440      0.320169      4.098865
  H     -14.200434     -0.552579      5.528563
  H     -15.025440     -1.100427      7.806432
  H     -13.501024     -0.901924      9.768270
  H     -11.148243     -0.149906      9.430745
  H     -10.325932      0.382606      7.150556
  H      -9.000411      0.533873      4.348575
  H      -7.392289     -1.187569      3.577438
  H      -4.424167     -7.485647      6.888474
  H      -2.742610     -7.721003      7.433218
  H      -3.903564     -6.908081      8.489641
  H      -4.125883     -5.015043      7.053950
  H      -2.129587     -3.881905      7.380097
  H      -2.213936     -5.094499      8.668904
  H      -0.681541     -7.232151      8.389862
  H       1.484063     -8.050649      7.538250
  H       3.341355     -6.452968      4.712310
  H       3.123537     -7.964916      5.614329
  H       4.587257     -8.495576      7.378498
  H       6.430745     -7.867943      8.920489
  H       7.192268     -5.497686      9.056248
  H       6.095273     -3.767099      7.637181
  H       4.255427     -4.400024      6.100120
  H       1.845289     -4.552415      5.061692
  H      -0.327756     -3.730306      5.920901
  N      -4.456905     -3.076232      5.241646
  N      -4.724850     -2.061491      6.029850
  H      -5.235382     -1.282181      5.606471
  H      -5.001134     -2.294568      6.987314
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662496920804
  N      -3.189967     -3.581424      2.598521
  C      -2.842378     -4.378744      1.418208
  C      -2.570602     -5.802413      1.843703
  N      -3.610158     -6.226698      2.813271
  C      -4.896373     -6.551465      2.147871
  C      -6.035707     -6.344561      3.129287
  N      -5.865538     -5.061177      3.816387
  Mo     -4.044474     -4.412803      4.166160
  N      -3.062336     -5.613819      5.370057
  C      -2.278104     -6.708334      4.785980
  C      -3.113824     -7.327656      3.679412
  H      -2.031654     -7.470491      5.535986
  H      -1.314257     -6.333983      4.402527
  H      -3.983322     -7.831261      4.122765
  H      -2.550262     -8.061729      3.078617
  H      -6.986554     -6.367718      2.573160
  H      -6.078421     -7.173922      3.859155
  H      -5.016592     -5.857751      1.304896
  H      -4.876686     -7.580700      1.751301
  H      -1.941812     -3.979419      0.928547
  H      -3.657660     -4.334275      0.672759
  H      -1.600780     -5.844033      2.358036
  H      -2.536052     -6.492707      0.984082
  C      -3.371125     -1.614948      1.031780
  C      -3.028779     -2.115076      2.434811
  C      -1.621644     -1.668473      2.916095
  C      -0.458656     -2.348020      2.246910
  C       0.021172     -3.567286      2.746827
  C       1.074854     -4.237491      2.132616
  C       1.704491     -3.703059      1.000389
  C       2.872686     -4.421495      0.356988
  C       3.852670     -4.989850      1.357501
  C       4.538994     -4.142354      2.240174
  C       5.426424     -4.661690      3.181937
  C       5.641151     -6.041341      3.262936
  C       4.966970     -6.893752      2.388159
  C       4.078996     -6.368555      1.443442
  C       1.237188     -2.478941      0.505332
  C       0.171248     -1.812762      1.115097
  C      -8.003806     -5.314935      5.075369
  C      -7.113018     -4.401504      4.233307
  C      -7.860815     -3.799059      3.013823
  C      -8.867495     -2.761425      3.433236
  C     -10.225645     -3.069744      3.594209
  C     -11.132971     -2.108028      4.034887
  C     -10.716270     -0.801712      4.326638
  C     -11.704829      0.229410      4.827578
  C     -12.214496     -0.089213      6.218229
  C     -13.532851     -0.512865      6.423064
  C     -13.992816     -0.828426      7.704665
  C     -13.136697     -0.721650      8.801464
  C     -11.818399     -0.296851      8.608760
  C     -11.362843      0.013935      7.327837
  C      -9.361994     -0.488987      4.157959
  C      -8.452946     -1.453643      3.719889
  C      -3.583445     -6.936662      7.427904
  C      -3.220866     -5.570903      6.841577
  C      -2.023041     -4.888277      7.569698
  C      -0.659743     -5.410552      7.204679
  C      -0.156864     -6.620862      7.706592
  C       1.073089     -7.119500      7.276570
  C       1.853612     -6.419258      6.345539
  C       3.192093     -6.955615      5.886176
  C       4.315855     -6.625786      6.848695
  C       4.880321     -7.615295      7.662656
  C       5.909761     -7.306605      8.555689
  C       6.392503     -5.999614      8.642085
  C       5.838970     -5.004601      7.830845
  C       4.808776     -5.316384      6.943721
  C       1.375091     -5.187005      5.882590
  C       0.141316     -4.694102      6.307054
  H      -4.374352     -1.945722      0.727035
  H      -2.649222     -1.949577      0.275123
  H      -3.363408     -0.516113      1.032748
  H      -3.738698     -1.647475      3.129909
  H      -1.555862     -0.577614      2.775938
  H      -1.576371     -1.862472      3.998990
  H      -0.443644     -3.998504      3.634708
  H       1.442200     -5.173549      2.559642
  H       3.383866     -3.723046     -0.324447
  H       2.495605     -5.244159     -0.272501
  H       4.366110     -3.064308      2.193341
  H       5.951765     -3.989903      3.863396
  H       6.325001     -6.446589      4.010341
  H       5.129653     -7.971902      2.437074
  H       3.547674     -7.037796      0.761551
  H       1.725179     -2.031359     -0.364018
  H      -0.161463     -0.851514      0.715731
  H      -7.456071     -5.690812      5.951192
  H      -8.880316     -4.754967      5.429413
  H      -8.369566     -6.175300      4.496564
  H      -6.813052     -3.551943      4.861401
  H      -7.104577     -3.337204      2.359748
  H      -8.354486     -4.598432      2.439582
  H     -10.577920     -4.078466      3.364777
  H     -12.185473     -2.375285      4.156081
  H     -11.223696      1.219664      4.825076
  H     -12.560666      0.287860      4.137541
  H     -14.209096     -0.590178      5.568074
  H     -15.025312     -1.153558      7.845417
  H     -13.494795     -0.963224      9.803579
  H     -11.144796     -0.203351      9.462897
  H     -10.330789      0.343768      7.182947
  H      -9.018642      0.528205      4.362293
  H      -7.402818     -1.180086      3.576891
  H      -4.421768     -7.383622      6.874367
  H      -2.743186     -7.643688      7.419511
  H      -3.892680     -6.809084      8.474513
  H      -4.088242     -4.919608      7.023804
  H      -2.062965     -3.813437      7.335059
  H      -2.201723     -4.990330      8.652172
  H      -0.731752     -7.183885      8.445217
  H       1.439488     -8.067636      7.677833
  H       3.427784     -6.534883      4.897154
  H       3.129832     -8.048143      5.770005
  H       4.510306     -8.641420      7.593383
  H       6.337865     -8.091175      9.182408
  H       7.199277     -5.756096      9.335386
  H       6.214869     -3.981252      7.888700
  H       4.381916     -4.535574      6.310554
  H       1.975908     -4.606753      5.178974
  H      -0.210285     -3.726470      5.941963
  N      -4.435863     -3.017626      5.182035
  N      -4.704269     -1.986098      5.949758
  H      -5.220496     -1.217740      5.514242
  H      -4.972606     -2.196675      6.914161
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662082532608
  N      -3.176001     -3.624669      2.741173
  C      -2.823837     -4.414986      1.557195
  C      -2.563245     -5.844147      1.976076
  N      -3.612591     -6.271288      2.935180
  C      -4.891921     -6.597647      2.255394
  C      -6.044655     -6.385953      3.221501
  N      -5.884167     -5.096118      3.901001
  Mo     -4.065383     -4.459647      4.287205
  N      -3.111066     -5.669674      5.503545
  C      -2.311234     -6.757208      4.928993
  C      -3.125696     -7.374529      3.804591
  H      -2.072735     -7.520611      5.680493
  H      -1.343517     -6.377214      4.562282
  H      -4.002180     -7.881195      4.230872
  H      -2.550987     -8.105494      3.210952
  H      -6.988764     -6.414268      2.654413
  H      -6.095249     -7.209999      3.957160
  H      -5.001560     -5.906467      1.408831
  H      -4.868349     -7.627778      1.861742
  H      -1.917577     -4.016366      1.078032
  H      -3.632439     -4.361265      0.805152
  H      -1.596715     -5.892762      2.495877
  H      -2.524644     -6.528474      1.111628
  C      -3.332226     -1.642808      1.191313
  C      -3.002985     -2.156325      2.593174
  C      -1.597773     -1.703535      3.083185
  C      -0.423188     -2.357056      2.403979
  C       0.127942     -3.543143      2.915288
  C       1.194623     -4.177998      2.283405
  C       1.757371     -3.646839      1.114076
  C       2.912431     -4.342114      0.421075
  C       3.979893     -4.838258      1.372432
  C       4.709728     -3.929020      2.154598
  C       5.686378     -4.375741      3.043914
  C       5.952912     -5.742969      3.168154
  C       5.234385     -6.656432      2.395911
  C       4.253401     -6.204491      1.507385
  C       1.222453     -2.454356      0.611675
  C       0.152594     -1.817770      1.246397
  C      -8.050015     -5.311263      5.127899
  C      -7.135307     -4.423110      4.283426
  C      -7.854058     -3.840408      3.037282
  C      -8.860684     -2.785946      3.411712
  C     -10.224082     -3.082158      3.552394
  C     -11.134132     -2.103906      3.949499
  C     -10.714694     -0.792655      4.214349
  C     -11.706279      0.257699      4.666677
  C     -12.243318     -0.017755      6.056153
  C     -13.566720     -0.431631      6.249215
  C     -14.050599     -0.709333      7.530788
  C     -13.213674     -0.574140      8.639462
  C     -11.890508     -0.159398      8.458404
  C     -11.411231      0.113942      7.177420
  C      -9.355112     -0.492582      4.065454
  C      -8.443276     -1.473989      3.672864
  C      -3.624025     -6.980126      7.574240
  C      -3.271455     -5.617092      6.973299
  C      -2.066230     -4.932386      7.673594
  C      -0.719075     -5.464183      7.269058
  C      -0.201346     -6.667977      7.771495
  C       0.994085     -7.192904      7.280980
  C       1.717427     -6.533723      6.276990
  C       3.012233     -7.105999      5.745173
  C       4.208588     -6.744404      6.601801
  C       4.824685     -7.701975      7.416026
  C       5.920472     -7.364399      8.215709
  C       6.414641     -6.059189      8.210172
  C       5.807676     -5.095284      7.398973
  C       4.714519     -5.436716      6.602964
  C       1.224814     -5.309924      5.807903
  C       0.031163     -4.783366      6.301653
  H      -4.332615     -1.970924      0.874691
  H      -2.602784     -1.969718      0.438329
  H      -3.325298     -0.543984      1.202338
  H      -3.719354     -1.690533      3.282600
  H      -1.546818     -0.611232      2.951196
  H      -1.550574     -1.902717      4.165473
  H      -0.281224     -3.969491      3.832707
  H       1.614837     -5.091174      2.713849
  H       3.354703     -3.643937     -0.307051
  H       2.527952     -5.195687     -0.162514
  H       4.506446     -2.859178      2.062564
  H       6.245539     -3.655780      3.644298
  H       6.709295     -6.091781      3.872904
  H       5.433366     -7.726002      2.486573
  H       3.696578     -6.922470      0.899752
  H       1.658667     -2.008911     -0.285901
  H      -0.233921     -0.881105      0.837169
  H      -7.521128     -5.673549      6.021094
  H      -8.928090     -4.737894      5.454508
  H      -8.412505     -6.180345      4.559950
  H      -6.840416     -3.563414      4.900522
  H      -7.080583     -3.400504      2.388200
  H      -8.343861     -4.648327      2.471311
  H     -10.577669     -4.094639      3.342151
  H     -12.190595     -2.361387      4.056764
  H     -11.219085      1.244810      4.645146
  H     -12.548710      0.299862      3.959139
  H     -14.227724     -0.532592      5.384836
  H     -15.086433     -1.027655      7.662207
  H     -13.590532     -0.785758      9.641487
  H     -11.231822     -0.044039      9.321456
  H     -10.375347      0.435555      7.041724
  H      -9.010118      0.528305      4.247989
  H      -7.388683     -1.210981      3.544033
  H      -4.459761     -7.440221      7.027370
  H      -2.778336     -7.679956      7.571460
  H      -3.931823     -6.844351      8.620214
  H      -4.137772     -4.964028      7.155869
  H      -2.109417     -3.859145      7.431790
  H      -2.219235     -5.029348      8.760840
  H      -0.738741     -7.205190      8.556257
  H       1.374306     -8.135075      7.683739
  H       3.178520     -6.739721      4.721135
  H       2.932151     -8.202094      5.689886
  H       4.444633     -8.726693      7.419220
  H       6.390201     -8.125376      8.841751
  H       7.271042     -5.793619      8.832212
  H       6.191113     -4.073146      7.385310
  H       4.249829     -4.679477      5.967248
  H       1.777426     -4.766563      5.038001
  H      -0.340454     -3.827735      5.921537
  N      -4.465313     -3.065076      5.300050
  N      -4.741819     -2.034478      6.065466
  H      -5.247875     -1.264749      5.622477
  H      -5.032043     -2.247889      7.022290
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662834235732
  N      -3.193883     -3.596934      2.661133
  C      -2.841685     -4.387439      1.477405
  C      -2.573981     -5.814770      1.896290
  N      -3.615018     -6.244386      2.862769
  C      -4.900293     -6.570507      2.194657
  C      -6.042377     -6.367065      3.174555
  N      -5.876719     -5.081811      3.860822
  Mo     -4.056058     -4.435919      4.220305
  N      -3.077314     -5.640559      5.423467
  C      -2.287338     -6.730180      4.838033
  C      -3.117957     -7.347736      3.726087
  H      -2.039708     -7.493654      5.586153
  H      -1.324269     -6.351833      4.457721
  H      -3.988367     -7.854694      4.163952
  H      -2.550791     -8.078478      3.124769
  H      -6.992298     -6.393705      2.617202
  H      -6.083388     -7.195871      3.905296
  H      -5.020236     -5.874912      1.353235
  H      -4.878245     -7.598678      1.795655
  H      -1.937912     -3.986210      0.995127
  H      -3.652904     -4.337135      0.728070
  H      -1.605307     -5.860220      2.411232
  H      -2.538300     -6.499983      1.032508
  C      -3.358658     -1.615554      1.109794
  C      -3.026774     -2.128969      2.510690
  C      -1.620770     -1.686604      3.000999
  C      -0.454877     -2.353906      2.322764
  C       0.045413     -3.569440      2.813886
  C       1.108019     -4.219544      2.192428
  C       1.723235     -3.670805      1.058534
  C       2.893087     -4.371562      0.397133
  C       3.901312     -4.921881      1.381676
  C       4.597555     -4.058248      2.241456
  C       5.516308     -4.557511      3.164057
  C       5.755944     -5.932935      3.245449
  C       5.069777     -6.801502      2.396070
  C       4.148266     -6.296814      1.472786
  C       1.233251     -2.452929      0.570810
  C       0.160575     -1.805459      1.189737
  C      -8.022920     -5.316070      5.116207
  C      -7.125775     -4.416740      4.264932
  C      -7.865316     -3.829341      3.033278
  C      -8.871970     -2.782688      3.429238
  C     -10.232041     -3.085574      3.585915
  C     -11.140815     -2.113836      4.001323
  C     -10.723598     -0.802601      4.269662
  C     -11.713670      0.241122      4.740509
  C     -12.236706     -0.046951      6.132767
  C     -13.557190     -0.465772      6.334607
  C     -14.028839     -0.753969      7.618416
  C     -13.182406     -0.624469      8.720434
  C     -11.862078     -0.204680      8.530610
  C     -11.394959      0.079052      7.247468
  C      -9.367317     -0.495909      4.105688
  C      -8.456759     -1.470706      3.694149
  C      -3.588311     -6.958756      7.488277
  C      -3.227337     -5.594495      6.895417
  C      -2.020757     -4.916196      7.606239
  C      -0.665636     -5.445131      7.221983
  C      -0.156624     -6.653298      7.723352
  C       1.058657     -7.163319      7.266111
  C       1.813564     -6.481969      6.300689
  C       3.135660     -7.031492      5.811612
  C       4.290236     -6.679237      6.728028
  C       4.877670     -7.648190      7.550249
  C       5.933507     -7.318076      8.404398
  C       6.417165     -6.009378      8.445402
  C       5.838644     -5.034208      7.627260
  C       4.784232     -5.367870      6.777401
  C       1.328740     -5.253818      5.834440
  C       0.113588     -4.744968      6.292610
  H      -4.360470     -1.941483      0.795675
  H      -2.632135     -1.944824      0.355218
  H      -3.348914     -0.516798      1.120379
  H      -3.740059     -1.663632      3.203608
  H      -1.558273     -0.594080      2.874185
  H      -1.577076     -1.893178      4.081750
  H      -0.406359     -4.009638      3.703819
  H       1.488938     -5.154408      2.610210
  H       3.383682     -3.664225     -0.290104
  H       2.518963     -5.199696     -0.227597
  H       4.411359     -2.982792      2.187415
  H       6.050377     -3.872696      3.825377
  H       6.467414     -6.322919      3.974738
  H       5.249090     -7.876881      2.450779
  H       3.613399     -6.979676      0.807775
  H       1.709240     -1.994977     -0.299772
  H      -0.188040     -0.847361      0.796667
  H      -7.479033     -5.681671      5.998845
  H      -8.899204     -4.749672      5.459643
  H      -8.388752     -6.183099      4.547624
  H      -6.826532     -3.559373      4.883027
  H      -7.103626     -3.380031      2.376847
  H      -8.357921     -4.635937      2.468117
  H     -10.584275     -4.098010      3.373567
  H     -12.194617     -2.376620      4.120425
  H     -11.229166      1.229531      4.722401
  H     -12.562989      0.287369      4.041578
  H     -14.225684     -0.561486      5.475488
  H     -15.062624     -1.075772      7.756777
  H     -13.549656     -0.844354      9.724166
  H     -11.196120     -0.093517      9.388527
  H     -10.361412      0.404917      7.104816
  H      -9.023786      0.524702      4.291757
  H      -7.405080     -1.202264      3.554036
  H      -4.433247     -7.404740      6.944097
  H      -2.750620     -7.667922      7.472532
  H      -3.886493     -6.828613      8.537788
  H      -4.090211     -4.939016      7.084123
  H      -2.059797     -3.842053      7.368403
  H      -2.185682     -5.015271      8.691402
  H      -0.714761     -7.204171      8.483580
  H       1.432499     -8.107472      7.669821
  H       3.340573     -6.636559      4.804917
  H       3.068806     -8.126385      5.725486
  H       4.506495     -8.675579      7.516917
  H       6.380980     -8.087394      9.036388
  H       7.243553     -5.749516      9.108937
  H       6.214575     -4.009514      7.649621
  H       4.340343     -4.602328      6.137127
  H       1.909124     -4.689971      5.100894
  H      -0.245555     -3.782303      5.921130
  N      -4.449770     -3.044313      5.239545
  N      -4.720802     -2.015784      6.009315
  H      -5.229724     -1.244018      5.572131
  H      -5.002865     -2.230652      6.968593
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662865252867
  N      -3.185802     -3.584830      2.635546
  C      -2.826885     -4.377655      1.455829
  C      -2.564758     -5.804582      1.878722
  N      -3.611171     -6.229723      2.840778
  C      -4.894607     -6.551894      2.167423
  C      -6.040376     -6.347663      3.142854
  N      -5.872995     -5.066340      3.835494
  Mo     -4.052714     -4.419449      4.194672
  N      -3.077423     -5.623266      5.401534
  C      -2.289593     -6.716143      4.819473
  C      -3.119858     -7.332882      3.707067
  H      -2.046926     -7.479614      5.569268
  H      -1.323950     -6.341574      4.441475
  H      -3.992558     -7.836360      4.144366
  H      -2.553647     -8.066334      3.108163
  H      -6.987678     -6.367804      2.580725
  H      -6.088769     -7.179488      3.869634
  H      -5.009189     -5.854788      1.326499
  H      -4.873359     -7.579527      1.766805
  H      -1.918650     -3.978749      0.979880
  H      -3.632405     -4.326578      0.700396
  H      -1.598696     -5.851579      2.398745
  H      -2.526784     -6.491665      1.016589
  C      -3.332982     -1.605107      1.082619
  C      -3.009785     -2.118252      2.485424
  C      -1.601853     -1.684338      2.979009
  C      -0.439806     -2.373936      2.316429
  C       0.050593     -3.582698      2.832822
  C       1.105551     -4.256381      2.222891
  C       1.722179     -3.738790      1.075234
  C       2.883512     -4.463800      0.424787
  C       3.876880     -5.028277      1.416127
  C       4.545553     -4.178986      2.311425
  C       5.449456     -4.691208      3.241295
  C       5.700412     -6.066037      3.296505
  C       5.044243     -6.920155      2.409780
  C       4.138900     -6.401976      1.477729
  C       1.242508     -2.526467      0.562843
  C       0.178934     -1.855039      1.171081
  C      -8.017233     -5.314745      5.091493
  C      -7.121410     -4.405894      4.248869
  C      -7.863405     -3.804067      3.025455
  C      -8.869968     -2.763082      3.436401
  C     -10.230285     -3.067488      3.588339
  C     -11.138448     -2.101784      4.018807
  C     -10.720233     -0.795435      4.308883
  C     -11.709486      0.241086      4.797375
  C     -12.236922     -0.073705      6.182203
  C     -13.558178     -0.495811      6.371690
  C     -14.033946     -0.809010      7.648090
  C     -13.190943     -0.701590      8.755043
  C     -11.869967     -0.278348      8.577684
  C     -11.398712      0.030370      7.301848
  C      -9.363748     -0.487227      4.149995
  C      -8.454036     -1.455733      3.722162
  C      -3.585952     -6.947086      7.461174
  C      -3.230171     -5.579653      6.873072
  C      -2.028152     -4.895382      7.586157
  C      -0.667513     -5.402538      7.191812
  C      -0.145377     -6.615835      7.666462
  C       1.077887     -7.099594      7.201893
  C       1.829903     -6.383973      6.258925
  C       3.163348     -6.901890      5.765916
  C       4.300508     -6.583592      6.715966
  C       4.886063     -7.585187      7.499461
  C       5.925351     -7.286049      8.384733
  C       6.394283     -5.976048      8.496105
  C       5.817359     -4.968243      7.717390
  C       4.779215     -5.271035      6.836526
  C       1.331493     -5.150943      5.820787
  C       0.106602     -4.670322      6.283013
  H      -4.335845     -1.924598      0.765200
  H      -2.606039     -1.940806      0.331108
  H      -3.315542     -0.506458      1.091636
  H      -3.723010     -1.648118      3.175387
  H      -1.526286     -0.594528      2.837613
  H      -1.566064     -1.876863      4.062693
  H      -0.402577     -3.999748      3.733338
  H       1.479663     -5.184718      2.660922
  H       3.390992     -3.767895     -0.262254
  H       2.499743     -5.286587     -0.201064
  H       4.348037     -3.104667      2.280705
  H       5.961320     -4.018026      3.931493
  H       6.399312     -6.465820      4.032779
  H       5.234239     -7.994568      2.439975
  H       3.625149     -7.073123      0.784592
  H       1.719772     -2.091895     -0.318956
  H      -0.162986     -0.903232      0.757317
  H      -7.471126     -5.692415      5.967645
  H      -8.890985     -4.750629      5.445152
  H      -8.387093     -6.173770      4.513309
  H      -6.821587     -3.555853      4.876566
  H      -7.103137     -3.346022      2.373476
  H      -8.356154     -4.604049      2.451116
  H     -10.583273     -4.076143      3.359748
  H     -12.192478     -2.365678      4.133379
  H     -11.222841      1.228598      4.800030
  H     -12.556751      0.303310      4.097153
  H     -14.224132     -0.573988      5.508789
  H     -15.068333     -1.132950      7.776870
  H     -13.561421     -0.941123      9.753106
  H     -11.206708     -0.184059      9.439743
  H     -10.364729      0.359035      7.168941
  H      -9.019225      0.529773      4.353283
  H      -7.402015     -1.185981      3.587190
  H      -4.433189     -7.390798      6.918741
  H      -2.747394     -7.655176      7.436579
  H      -3.878760     -6.823567      8.513048
  H      -4.095733     -4.928102      7.062192
  H      -2.080535     -3.819688      7.357838
  H      -2.189019     -5.005106      8.670896
  H      -0.698861     -7.192201      8.411110
  H       1.461884     -8.048361      7.584828
  H       3.380066     -6.459789      4.781387
  H       3.106462     -7.992202      5.628642
  H       4.526715     -8.613543      7.410832
  H       6.371443     -8.080366      8.986052
  H       7.207774     -5.740139      9.184103
  H       6.181509     -3.941973      7.795454
  H       4.334257     -4.480125      6.228913
  H       1.910831     -4.558852      5.108894
  H      -0.262218     -3.702542      5.934902
  N      -4.446351     -3.026625      5.212800
  N      -4.715463     -1.998208      5.983420
  H      -5.212013     -1.220096      5.544102
  H      -5.006685     -2.213179      6.939518
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662916669653
  N      -3.192149     -3.591467      2.649929
  C      -2.839776     -4.384927      1.468396
  C      -2.574234     -5.811402      1.891287
  N      -3.614735     -6.236973      2.859975
  C      -4.900744     -6.564018      2.193500
  C      -6.042153     -6.358742      3.173854
  N      -5.875524     -5.072444      3.858013
  Mo     -4.054206     -4.424903      4.212059
  N      -3.074604     -5.625621      5.418655
  C      -2.285110     -6.716963      4.835519
  C      -3.116978     -7.337784      3.726169
  H      -2.037154     -7.478484      5.585356
  H      -1.322107     -6.339925      4.453457
  H      -3.987130     -7.843213      4.166262
  H      -2.550491     -8.070510      3.126617
  H      -6.992369     -6.386061      2.617076
  H      -6.082981     -7.186310      3.905986
  H      -5.020871     -5.869329      1.351310
  H      -4.879207     -7.592723      1.795848
  H      -1.934504     -3.986348      0.986802
  H      -3.649733     -4.334859      0.717649
  H      -1.605209     -5.856783      2.405428
  H      -2.540290     -6.499054      1.029385
  C      -3.341576     -1.613037      1.094901
  C      -3.017876     -2.124646      2.498337
  C      -1.611256     -1.687446      2.992594
  C      -0.446233     -2.365996      2.323814
  C       0.051498     -3.576600      2.829807
  C       1.112993     -4.236252      2.216500
  C       1.729105     -3.702933      1.075770
  C       2.897565     -4.413421      0.422736
  C       3.901867     -4.962369      1.412225
  C       4.585045     -4.098448      2.282319
  C       5.504252     -4.595269      3.205723
  C       5.755543     -5.969036      3.279522
  C       5.082162     -6.837896      2.420368
  C       4.161367     -6.335455      1.495022
  C       1.241263     -2.490300      0.572817
  C       0.170539     -1.832712      1.184210
  C      -8.016538     -5.308987      5.121635
  C      -7.123936     -4.408849      4.266453
  C      -7.868908     -3.822994      3.037426
  C      -8.878006     -2.779908      3.436366
  C     -10.236860     -3.087208      3.595379
  C     -11.147916     -2.118659      4.013217
  C     -10.734229     -0.806380      4.282073
  C     -11.726549      0.234243      4.755207
  C     -12.251324     -0.059370      6.145620
  C     -13.570606     -0.483805      6.343694
  C     -14.043695     -0.777261      7.625775
  C     -13.199933     -0.647518      8.729817
  C     -11.880877     -0.222078      8.543779
  C     -11.412305      0.066928      7.262329
  C      -9.379152     -0.495466      4.116280
  C      -8.466353     -1.466982      3.701964
  C      -3.586820     -6.941014      7.484843
  C      -3.223671     -5.577779      6.890677
  C      -2.015731     -4.900328      7.598778
  C      -0.660975     -5.422020      7.204000
  C      -0.148952     -6.637194      7.684942
  C       1.066115     -7.137652      7.216744
  C       1.818574     -6.438734      6.261858
  C       3.143034     -6.975248      5.764851
  C       4.291328     -6.650509      6.699030
  C       4.877137     -7.644559      7.491853
  C       5.926399     -7.339753      8.363418
  C       6.404620     -6.031448      8.452030
  C       5.827103     -5.031095      7.664079
  C       4.779460     -5.339653      6.796590
  C       1.330331     -5.204519      5.815734
  C       0.114478     -4.706239      6.283482
  H      -4.343618     -1.934886      0.777326
  H      -2.613512     -1.947764      0.344224
  H      -3.326534     -0.514325      1.102880
  H      -3.732053     -1.654596      3.187113
  H      -1.541990     -0.596235      2.858531
  H      -1.573325     -1.887144      4.074824
  H      -0.400398     -4.004536      3.725783
  H       1.491864     -5.166631      2.645921
  H       3.394240     -3.712691     -0.267083
  H       2.521572     -5.243042     -0.198897
  H       4.388997     -3.024456      2.234591
  H       6.028473     -3.910321      3.874601
  H       6.466331     -6.357222      4.010405
  H       5.270620     -7.911980      2.469168
  H       3.636670     -7.019042      0.822713
  H       1.718181     -2.044140     -0.303358
  H      -0.176456     -0.879006      0.779252
  H      -7.468145     -5.674184      6.001641
  H      -8.891640     -4.743235      5.469130
  H      -8.384237     -6.176294      4.554628
  H      -6.823475     -3.550807      4.883023
  H      -7.110439     -3.370893      2.379201
  H      -8.360364     -4.630923      2.473191
  H     -10.586206     -4.100660      3.383166
  H     -12.200611     -2.384881      4.134293
  H     -11.243137      1.223234      4.741419
  H     -12.574816      0.281948      4.055094
  H     -14.237057     -0.579661      5.483017
  H     -15.076504     -1.103371      7.761230
  H     -13.568317     -0.871525      9.732210
  H     -11.217078     -0.110602      9.403312
  H     -10.379790      0.397272      7.122603
  H      -9.038295      0.525845      4.303339
  H      -7.415605     -1.195410      3.561156
  H      -4.437221     -7.382348      6.945423
  H      -2.752660     -7.654131      7.462828
  H      -3.877657     -6.810919      8.536411
  H      -4.084877     -4.920442      7.080190
  H      -2.059141     -3.825179      7.366227
  H      -2.175135     -5.005021      8.684283
  H      -0.704611     -7.201385      8.437188
  H       1.442911     -8.087082      7.605022
  H       3.354364     -6.550989      4.771361
  H       3.076502     -8.067137      5.646399
  H       4.510357     -8.671621      7.421175
  H       6.372894     -8.128411      8.971803
  H       7.225748     -5.791258      9.129344
  H       6.198360     -4.006215      7.724178
  H       4.335537     -4.554455      6.180782
  H       1.908545     -4.627821      5.090393
  H      -0.247672     -3.738927      5.927441
  N      -4.445997     -3.030391      5.227902
  N      -4.715383     -2.000142      5.995760
  H      -5.210602     -1.222293      5.553537
  H      -5.010815     -2.212970      6.951483
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662941591880
  N      -3.188712     -3.588386      2.654130
  C      -2.835405     -4.382919      1.473596
  C      -2.568739     -5.808582      1.898547
  N      -3.608618     -6.233703      2.868210
  C      -4.894269     -6.563576      2.202385
  C      -6.035684     -6.358315      3.182738
  N      -5.871268     -5.069990      3.863719
  Mo     -4.050679     -4.420063      4.217199
  N      -3.072346     -5.618524      5.426939
  C      -2.279710     -6.708600      4.845537
  C      -3.109319     -7.332601      3.736138
  H      -2.030293     -7.468816      5.596095
  H      -1.317455     -6.329508      4.463685
  H      -3.978868     -7.839210      4.176065
  H      -2.540936     -8.064972      3.137948
  H      -6.986046     -6.389005      2.626393
  H      -6.074400     -7.184159      3.916922
  H      -5.015475     -5.870175      1.359278
  H      -4.871374     -7.592816      1.806254
  H      -1.930180     -3.984422      0.991888
  H      -3.645047     -4.334386      0.722406
  H      -1.599581     -5.852227      2.412528
  H      -2.534230     -6.497498      1.037662
  C      -3.336172     -1.610562      1.097506
  C      -3.014097     -2.121634      2.501612
  C      -1.608198     -1.684533      2.997789
  C      -0.442171     -2.361896      2.329520
  C       0.053908     -3.574091      2.833260
  C       1.117847     -4.231429      2.221785
  C       1.738303     -3.694195      1.085321
  C       2.908335     -4.402760      0.433341
  C       3.900732     -4.975769      1.421348
  C       4.575190     -4.133332      2.319067
  C       5.488587     -4.652015      3.236213
  C       5.743309     -6.026516      3.275458
  C       5.077480     -6.874262      2.389830
  C       4.161525     -6.350157      1.471655
  C       1.251528     -2.480356      0.584086
  C       0.177992     -1.825288      1.193286
  C      -8.011060     -5.306385      5.129172
  C      -7.120693     -4.407394      4.270462
  C      -7.867524     -3.827313      3.039923
  C      -8.879380     -2.785785      3.435769
  C     -10.237214     -3.096609      3.596717
  C     -11.150935     -2.129371      4.011725
  C     -10.741048     -0.814894      4.275638
  C     -11.736190      0.224435      4.745587
  C     -12.260468     -0.066267      6.136771
  C     -13.578531     -0.493970      6.335913
  C     -14.051041     -0.784722      7.618827
  C     -13.207899     -0.648981      8.722623
  C     -11.890026     -0.220347      8.535497
  C     -11.422035      0.065966      7.253235
  C      -9.387004     -0.500509      4.107978
  C      -8.471499     -1.470728      3.696545
  C      -3.587046     -6.931425      7.494965
  C      -3.224003     -5.569037      6.898723
  C      -2.017455     -4.889241      7.607125
  C      -0.662164     -5.406566      7.208460
  C      -0.146674     -6.622316      7.684331
  C       1.066790     -7.120335      7.209518
  C       1.814004     -6.418431      6.252660
  C       3.135530     -6.953100      5.746432
  C       4.287581     -6.639020      6.679462
  C       4.882647     -7.643762      7.451546
  C       5.936384     -7.349324      8.321387
  C       6.409623     -6.040708      8.429177
  C       5.822691     -5.029603      7.662053
  C       4.770903     -5.327947      6.796101
  C       1.322949     -5.183418      5.812264
  C       0.108675     -4.687501      6.286698
  H      -4.337776     -1.932623      0.778783
  H      -2.607146     -1.945453      0.347916
  H      -3.321296     -0.511835      1.105020
  H      -3.729091     -1.651130      3.189171
  H      -1.539070     -0.593084      2.865415
  H      -1.571477     -1.885884      4.079720
  H      -0.400574     -4.004668      3.726629
  H       1.495185     -5.163134      2.649527
  H       3.416781     -3.694935     -0.240572
  H       2.532246     -5.219104     -0.205740
  H       4.377670     -3.058776      2.296946
  H       6.006420     -3.983603      3.926399
  H       6.449552     -6.431801      4.001425
  H       5.267210     -7.948986      2.413162
  H       3.643661     -7.017671      0.778272
  H       1.732006     -2.030988     -0.288502
  H      -0.167390     -0.870097      0.790510
  H      -7.461500     -5.667199      6.010266
  H      -8.887319     -4.741349      5.474896
  H      -8.376910     -6.176557      4.565405
  H      -6.821585     -3.546597      4.883881
  H      -7.110451     -3.375194      2.380092
  H      -8.357048     -4.638284      2.478387
  H     -10.583565     -4.111930      3.388613
  H     -12.202689     -2.398434      4.134621
  H     -11.255345      1.214630      4.728926
  H     -12.584439      0.267827      4.045176
  H     -14.244438     -0.594638      5.475382
  H     -15.082891     -1.113470      7.755106
  H     -13.575834     -0.870857      9.725642
  H     -11.226729     -0.104261      9.394791
  H     -10.390449      0.398795      7.112651
  H      -9.049095      0.522431      4.291395
  H      -7.421617     -1.196552      3.554438
  H      -4.435974     -7.374731      6.954835
  H      -2.752216     -7.643762      7.476272
  H      -3.880085     -6.799327      8.545638
  H      -4.086343     -4.912371      7.085821
  H      -2.064089     -3.813845      7.376548
  H      -2.174887     -4.996404      8.692668
  H      -0.698632     -7.189042      8.437354
  H       1.446093     -8.070638      7.593177
  H       3.344463     -6.520692      4.755966
  H       3.066827     -8.043813      5.618628
  H       4.519756     -8.671015      7.365605
  H       6.390089     -8.146266      8.913411
  H       7.234018     -5.808463      9.105272
  H       6.189828     -4.004272      7.737440
  H       4.319427     -4.534303      6.196729
  H       1.896612     -4.605721      5.084141
  H      -0.256973     -3.720496      5.933408
  N      -4.444936     -3.024382      5.230409
  N      -4.717484     -1.993441      5.996077
  H      -5.207923     -1.214509      5.550158
  H      -5.019890     -2.205246      6.949968
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662952519551
  N      -3.186254     -3.579617      2.644414
  C      -2.835166     -4.379133      1.466614
  C      -2.568446     -5.803124      1.897541
  N      -3.605419     -6.223123      2.872504
  C      -4.892746     -6.557247      2.211923
  C      -6.030948     -6.349396      3.195342
  N      -5.866978     -5.056633      3.868059
  Mo     -4.045731     -4.403204      4.213011
  N      -3.065758     -5.595200      5.427943
  C      -2.272714     -6.686883      4.850045
  C      -3.103129     -7.317219      3.744844
  H      -2.020987     -7.443458      5.603536
  H      -1.311691     -6.308244      4.464757
  H      -3.971399     -7.822862      4.188435
  H      -2.534745     -8.051688      3.149322
  H      -6.983488     -6.386122      2.643113
  H      -6.064139     -7.170830      3.934681
  H      -5.017201     -5.866857      1.366814
  H      -4.869858     -7.587939      1.819635
  H      -1.930113     -3.983322      0.982411
  H      -3.645581     -4.333133      0.716121
  H      -1.597693     -5.844779      2.408690
  H      -2.537103     -6.496095      1.039780
  C      -3.325038     -1.606736      1.080863
  C      -3.007344     -2.113750      2.487536
  C      -1.601421     -1.678024      2.985187
  C      -0.435177     -2.360223      2.322106
  C       0.061187     -3.568790      2.833981
  C       1.126556     -4.229161      2.228110
  C       1.748143     -3.698751      1.089119
  C       2.917796     -4.410955      0.440829
  C       3.898916     -5.004192      1.428339
  C       4.558455     -4.181370      2.355165
  C       5.467151     -4.717739      3.266705
  C       5.731882     -6.090893      3.271444
  C       5.080131     -6.919329      2.357684
  C       4.168890     -6.377536      1.445034
  C       1.260899     -2.488359      0.579611
  C       0.186226     -1.830245      1.183348
  C      -7.997721     -5.291066      5.148931
  C      -7.116152     -4.395537      4.277446
  C      -7.872821     -3.828188      3.047078
  C      -8.890454     -2.791605      3.441010
  C     -10.245358     -3.111494      3.609174
  C     -11.164553     -2.148720      4.022402
  C     -10.763258     -0.829798      4.277297
  C     -11.764035      0.205187      4.745050
  C     -12.287156     -0.085345      6.136646
  C     -13.602069     -0.522501      6.336226
  C     -14.073065     -0.813414      7.619653
  C     -13.231554     -0.668388      8.723530
  C     -11.916866     -0.230277      8.535974
  C     -11.450380      0.056233      7.253191
  C      -9.412208     -0.506517      4.102628
  C      -8.491195     -1.472227      3.692873
  C      -3.580086     -6.899844      7.500411
  C      -3.214531     -5.540125      6.899460
  C      -2.005776     -4.859751      7.603909
  C      -0.650552     -5.374681      7.200915
  C      -0.134252     -6.593493      7.668401
  C       1.078536     -7.088303      7.188866
  C       1.825043     -6.379419      6.236510
  C       3.145791     -6.909669      5.724345
  C       4.293370     -6.630647      6.673788
  C       4.894741     -7.665713      7.399398
  C       5.945594     -7.404512      8.283405
  C       6.409071     -6.099001      8.452753
  C       5.815275     -5.057506      7.732847
  C       4.766746     -5.322879      6.852454
  C       1.334065     -5.141365      5.805524
  C       0.119432     -4.649255      6.283370
  H      -4.326559     -1.927832      0.760926
  H      -2.594933     -1.945625      0.334109
  H      -3.308008     -0.508017      1.084652
  H      -3.723107     -1.638803      3.171302
  H      -1.529517     -0.587229      2.849337
  H      -1.567715     -1.875886      4.067895
  H      -0.392706     -3.993331      3.730539
  H       1.503932     -5.157704      2.662726
  H       3.439040     -3.700579     -0.220781
  H       2.540340     -5.216045     -0.211686
  H       4.353824     -3.107933      2.358918
  H       5.973771     -4.064468      3.979202
  H       6.434933     -6.509954      3.992792
  H       5.277162     -7.992978      2.354797
  H       3.663151     -7.030584      0.729291
  H       1.742255     -2.044142     -0.295142
  H      -0.159291     -0.877841      0.774162
  H      -7.440759     -5.643431      6.028832
  H      -8.873610     -4.726579      5.496382
  H      -8.364168     -6.166732      4.594114
  H      -6.816414     -3.528751      4.882143
  H      -7.122010     -3.375052      2.380814
  H      -8.359366     -4.646116      2.493017
  H     -10.584916     -4.130591      3.408394
  H     -12.213745     -2.424883      4.151312
  H     -11.288102      1.197706      4.726605
  H     -12.612263      0.242849      4.044236
  H     -14.266753     -0.630495      5.475630
  H     -15.102473     -1.149598      7.756299
  H     -13.598363     -0.890334      9.726954
  H     -11.254938     -0.106868      9.395310
  H     -10.421263      0.396485      7.112224
  H      -9.081057      0.519816      4.279365
  H      -7.443768     -1.191413      3.545866
  H      -4.433183     -7.340884      6.964997
  H      -2.748288     -7.615663      7.479172
  H      -3.867628     -6.764522      8.552183
  H      -4.075331     -4.881090      7.085264
  H      -2.053993     -3.784349      7.373884
  H      -2.159649     -4.967079      8.689964
  H      -0.685052     -7.165048      8.418608
  H       1.458426     -8.041243      7.565408
  H       3.364825     -6.450919      4.747968
  H       3.071167     -7.995851      5.564804
  H       4.539541     -8.690457      7.265105
  H       6.404333     -8.224832      8.838482
  H       7.230733     -5.892525      9.140434
  H       6.174059     -4.033995      7.857252
  H       4.308542     -4.505170      6.291633
  H       1.907170     -4.559327      5.080412
  H      -0.247573     -3.680788      5.935200
  N      -4.438964     -3.002947      5.220129
  N      -4.711774     -1.968996      5.981571
  H      -5.189926     -1.186417      5.529038
  H      -5.027588     -2.176978      6.931800
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662976011183
  N      -3.185491     -3.577200      2.649788
  C      -2.831496     -4.379664      1.474885
  C      -2.565859     -5.802685      1.909941
  N      -3.604264     -6.219851      2.884588
  C      -4.891118     -6.555025      2.223491
  C      -6.029679     -6.346152      3.206209
  N      -5.866767     -5.051827      3.876275
  Mo     -4.045670     -4.396768      4.219957
  N      -3.064301     -5.584526      5.438212
  C      -2.272637     -6.678900      4.863585
  C      -3.103312     -7.311813      3.760297
  H      -2.021635     -7.433224      5.619674
  H      -1.311230     -6.302551      4.476899
  H      -3.972116     -7.815686      4.204851
  H      -2.535062     -8.048247      3.167116
  H      -6.982276     -6.385191      2.654297
  H      -6.061719     -7.165908      3.947422
  H      -5.015044     -5.865363      1.377716
  H      -4.867778     -7.586173      1.832393
  H      -1.924970     -3.985044      0.992356
  H      -3.639949     -4.335306      0.722231
  H      -1.595698     -5.843331      2.422453
  H      -2.533810     -6.497777      1.053940
  C      -3.321577     -1.606420      1.083454
  C      -3.004788     -2.111823      2.490843
  C      -1.597756     -1.678432      2.986827
  C      -0.434119     -2.362351      2.321016
  C       0.061275     -3.572304      2.830697
  C       1.124878     -4.233417      2.222363
  C       1.745042     -3.702680      1.082682
  C       2.914985     -4.413886      0.433730
  C       3.905197     -4.990802      1.421899
  C       4.563699     -4.154063      2.336832
  C       5.478384     -4.675090      3.251286
  C       5.750041     -6.046823      3.270948
  C       5.099923     -6.888919      2.368507
  C       4.183300     -6.362276      1.452400
  C       1.257694     -2.491821      0.574509
  C       0.185329     -1.832655      1.181089
  C      -7.995778     -5.284285      5.160433
  C      -7.116406     -4.390871      4.284499
  C      -7.874824     -3.829220      3.052601
  C      -8.895054     -2.793853      3.443178
  C     -10.249389     -3.116304      3.611149
  C     -11.171131     -2.154342      4.020608
  C     -10.773002     -0.833758      4.271860
  C     -11.776470      0.200927      4.734770
  C     -12.304881     -0.088452      6.124588
  C     -13.619935     -0.527401      6.319383
  C     -14.095773     -0.817074      7.601296
  C     -13.259061     -0.668982      8.708423
  C     -11.944341     -0.228980      8.525661
  C     -11.473002      0.056299      7.244363
  C      -9.422464     -0.508062      4.097694
  C      -8.498936     -1.472894      3.691605
  C      -3.578333     -6.879767      7.515465
  C      -3.207825     -5.523427      6.909697
  C      -1.993112     -4.847320      7.607711
  C      -0.641387     -5.370224      7.203039
  C      -0.129960     -6.590587      7.672084
  C       1.079028     -7.092603      7.190614
  C       1.826265     -6.389959      6.234206
  C       3.141707     -6.929199      5.717513
  C       4.294057     -6.661134      6.664417
  C       4.892983     -7.703113      7.382166
  C       5.948705     -7.451997      8.263241
  C       6.419906     -6.149847      8.437305
  C       5.828919     -5.101585      7.725003
  C       4.775231     -5.356818      6.847729
  C       1.340773     -5.150150      5.801985
  C       0.130119     -4.650568      6.282279
  H      -4.323762     -1.926090      0.764199
  H      -2.592172     -1.947851      0.337113
  H      -3.302454     -0.507739      1.085585
  H      -3.719815     -1.634432      3.173813
  H      -1.524360     -0.587711      2.851333
  H      -1.562742     -1.877068      4.069400
  H      -0.391797     -3.996972      3.727665
  H       1.502129     -5.162530      2.656005
  H       3.428394     -3.706404     -0.237041
  H       2.539101     -5.227485     -0.208965
  H       4.352546     -3.081908      2.329799
  H       5.983570     -4.011006      3.954807
  H       6.458256     -6.454131      3.994016
  H       5.303412     -7.961336      2.376733
  H       3.678326     -7.026144      0.746119
  H       1.737478     -2.047931     -0.301279
  H      -0.160254     -0.879854      0.772828
  H      -7.437117     -5.632854      6.040781
  H      -8.872048     -4.719867      5.507006
  H      -8.361618     -6.162454      4.609142
  H      -6.816982     -3.521296      4.885357
  H      -7.125204     -3.376446      2.384751
  H      -8.359389     -4.650132      2.501189
  H     -10.586484     -4.136737      3.412922
  H     -12.219853     -2.432426      4.149303
  H     -11.300971      1.193660      4.717275
  H     -12.621926      0.237383      4.030517
  H     -14.280984     -0.637557      5.456244
  H     -15.125234     -1.154629      7.734240
  H     -13.629681     -0.889929      9.710683
  H     -11.286211     -0.103060      9.387565
  H     -10.443896      0.398137      7.107085
  H      -9.093705      0.519478      4.271924
  H      -7.451927     -1.190295      3.545059
  H      -4.438040     -7.315704      6.986483
  H      -2.751727     -7.601504      7.489360
  H      -3.857582     -6.740977      8.569056
  H      -4.064206     -4.859091      7.096434
  H      -2.036386     -3.772530      7.373801
  H      -2.144301     -4.949740      8.694639
  H      -0.682167     -7.157954      8.424477
  H       1.454975     -8.046765      7.568051
  H       3.361468     -6.469136      4.741913
  H       3.058679     -8.014296      5.554762
  H       4.531731     -8.725289      7.244303
  H       6.405158     -8.277540      8.812461
  H       7.245456     -5.951316      9.122682
  H       6.193785     -4.080645      7.852925
  H       4.318983     -4.533687      6.293226
  H       1.915261     -4.572203      5.074768
  H      -0.232519     -3.680802      5.932936
  N      -4.439497     -2.994114      5.223353
  N      -4.712457     -1.958191      5.982152
  H      -5.188056     -1.175771      5.526991
  H      -5.031396     -2.163603      6.931729
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.662995594766
  N      -3.192312     -3.587812      2.641004
  C      -2.840706     -4.396377      1.469541
  C      -2.574675     -5.817377      1.911235
  N      -3.610591     -6.228837      2.891079
  C      -4.899976     -6.566284      2.235899
  C      -6.034198     -6.353738      3.222797
  N      -5.869527     -5.055347      3.884599
  Mo     -4.046860     -4.399067      4.218398
  N      -3.061323     -5.580337      5.440043
  C      -2.273308     -6.679179      4.868330
  C      -3.107909     -7.316728      3.770919
  H      -2.021166     -7.429968      5.627463
  H      -1.312509     -6.306749      4.476479
  H      -3.975718     -7.818080      4.220214
  H      -2.541741     -8.056404      3.179776
  H      -6.989612     -6.397815      2.676281
  H      -6.060589     -7.169135      3.969010
  H      -5.027050     -5.879071      1.388617
  H      -4.878184     -7.598734      1.848151
  H      -1.935080     -4.004341      0.983290
  H      -3.650751     -4.355761      0.718421
  H      -1.603027     -5.856126      2.421020
  H      -2.545734     -6.516836      1.058707
  C      -3.337324     -1.629163      1.060416
  C      -3.019009     -2.122473      2.471684
  C      -1.615408     -1.677633      2.966320
  C      -0.446443     -2.354767      2.303030
  C       0.055824     -3.560806      2.815065
  C       1.126573     -4.214199      2.211013
  C       1.748050     -3.678674      1.074392
  C       2.928482     -4.379598      0.433752
  C       3.919725     -4.942114      1.429232
  C       4.558941     -4.095898      2.349131
  C       5.472794     -4.603699      3.271887
  C       5.764015     -5.971411      3.293953
  C       5.133338     -6.822832      2.386409
  C       4.216473     -6.309606      1.462936
  C       1.252922     -2.472350      0.563019
  C       0.172667     -1.821486      1.164560
  C      -7.989508     -5.277974      5.185067
  C      -7.117704     -4.392275      4.293898
  C      -7.885004     -3.844971      3.061207
  C      -8.904756     -2.807307      3.447068
  C     -10.257646     -3.129923      3.626153
  C     -11.178538     -2.164985      4.030559
  C     -10.781043     -0.841122      4.265158
  C     -11.783385      0.197748      4.721294
  C     -12.310283     -0.079680      6.114047
  C     -13.625247     -0.516484      6.314231
  C     -14.099675     -0.794624      7.599220
  C     -13.261602     -0.637008      8.704003
  C     -11.946937     -0.199124      8.515833
  C     -11.477027      0.074673      7.231515
  C      -9.431969     -0.515465      4.080118
  C      -8.509251     -1.483249      3.679308
  C      -3.572600     -6.862137      7.526597
  C      -3.197732     -5.510883      6.911897
  C      -1.977826     -4.836471      7.603027
  C      -0.628886     -5.368044      7.200286
  C      -0.122485     -6.587406      7.677676
  C       1.083386     -7.098734      7.198583
  C       1.832074     -6.407191      6.235191
  C       3.142176     -6.958580      5.717915
  C       4.297207     -6.709080      6.666665
  C       4.900662     -7.765393      7.359130
  C       5.961206     -7.532173      8.239395
  C       6.432867     -6.233709      8.437804
  C       5.837143     -5.171125      7.751061
  C       4.778522     -5.408479      6.874778
  C       1.352428     -5.167711      5.795326
  C       0.145228     -4.658221      6.274304
  H      -4.337477     -1.956713      0.742782
  H      -2.605342     -1.971920      0.317224
  H      -3.324307     -0.530397      1.054514
  H      -3.737477     -1.644030      3.150253
  H      -1.549706     -0.586762      2.827821
  H      -1.579386     -1.872937      4.049462
  H      -0.398129     -3.988566      3.710192
  H       1.508414     -5.140602      2.646230
  H       3.438085     -3.669053     -0.236740
  H       2.564890     -5.199446     -0.208132
  H       4.332063     -3.026968      2.340364
  H       5.961756     -3.932344      3.980062
  H       6.471548     -6.368690      4.023110
  H       5.351773     -7.892300      2.397273
  H       3.725954     -6.981225      0.753826
  H       1.733197     -2.025060     -0.310766
  H      -0.178502     -0.871489      0.754526
  H      -7.424318     -5.616043      6.065358
  H      -8.864994     -4.712072      5.531204
  H      -8.356519     -6.162872      4.645430
  H      -6.815581     -3.515661      4.883057
  H      -7.140432     -3.397621      2.384096
  H      -8.371337     -4.672411      2.521237
  H     -10.594277     -4.152959      3.440973
  H     -12.226035     -2.443336      4.168285
  H     -11.306986      1.189850      4.695235
  H     -12.629602      0.229392      4.017692
  H     -14.287360     -0.633863      5.452873
  H     -15.129088     -1.130607      7.736386
  H     -13.631111     -0.848929      9.708613
  H     -11.287774     -0.065774      9.375818
  H     -10.448007      0.414996      7.089926
  H      -9.103693      0.514282      4.241754
  H      -7.463449     -1.200771      3.524320
  H      -4.438262     -7.295273      7.005080
  H      -2.750740     -7.589161      7.498676
  H      -3.844122     -6.716669      8.581311
  H      -4.050151     -4.841514      7.098224
  H      -2.016428     -3.762920      7.362761
  H      -2.127391     -4.931308      8.690864
  H      -0.676587     -7.146450      8.434900
  H       1.455674     -8.051598      7.582826
  H       3.367968     -6.496174      4.744804
  H       3.047554     -8.041819      5.549060
  H       4.538903     -8.784620      7.202101
  H       6.420873     -8.368689      8.768976
  H       7.262111     -6.048950      9.122563
  H       6.202342     -4.152889      7.898069
  H       4.318618     -4.574027      6.340503
  H       1.929398     -4.597823      5.063729
  H      -0.212541     -3.688890      5.918966
  N      -4.437734     -2.991680      5.216072
  N      -4.709756     -1.952222      5.970435
  H      -5.185282     -1.171510      5.512016
  H      -5.028069     -2.152992      6.921325
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663019984588
  N      -3.191966     -3.584021      2.635337
  C      -2.838366     -4.402479      1.471406
  C      -2.572289     -5.819602      1.925852
  N      -3.607180     -6.222183      2.910541
  C      -4.897569     -6.565547      2.260220
  C      -6.028883     -6.348058      3.249181
  N      -5.865783     -5.042932      3.898079
  Mo     -4.042868     -4.381243      4.221554
  N      -3.052911     -5.549163      5.453017
  C      -2.266827     -6.654098      4.889825
  C      -3.103096     -7.301766      3.799893
  H      -2.013766     -7.397834      5.655557
  H      -1.306460     -6.286360      4.492400
  H      -3.970003     -7.799798      4.254529
  H      -2.537129     -8.046420      3.214838
  H      -6.986586     -6.401472      2.707676
  H      -6.048171     -7.156207      4.003401
  H      -5.027398     -5.883046      1.409562
  H      -4.875271     -7.600283      1.878633
  H      -1.931860     -4.014319      0.983665
  H      -3.647221     -4.368529      0.718733
  H      -1.600069     -5.854006      2.434915
  H      -2.544491     -6.526669      1.079623
  C      -3.333264     -1.638249      1.038421
  C      -3.019349     -2.119777      2.454637
  C      -1.617656     -1.671492      2.950136
  C      -0.446784     -2.348259      2.289888
  C       0.052314     -3.556023      2.800907
  C       1.126421     -4.207566      2.200694
  C       1.755195     -3.667826      1.070152
  C       2.942038     -4.364333      0.437010
  C       3.928761     -4.925385      1.437960
  C       4.545303     -4.081683      2.375495
  C       5.455709     -4.587707      3.302684
  C       5.766767     -5.951218      3.310984
  C       5.158987     -6.800092      2.385564
  C       4.245067     -6.288732      1.458127
  C       1.261886     -2.460787      0.558751
  C       0.177782     -1.812243      1.155684
  C      -7.973750     -5.258347      5.218084
  C      -7.114244     -4.380538      4.307453
  C      -7.894201     -3.855332      3.073313
  C      -8.920258     -2.821389      3.452657
  C     -10.269768     -3.152460      3.641661
  C     -11.196387     -2.190240      4.039389
  C     -10.808195     -0.860766      4.257303
  C     -11.816503      0.176307      4.704682
  C     -12.347504     -0.095321      6.096909
  C     -13.660967     -0.537679      6.294803
  C     -14.138947     -0.809948      7.579735
  C     -13.305993     -0.640810      8.686687
  C     -11.992891     -0.197303      8.500806
  C     -11.519416      0.070620      7.216559
  C      -9.462441     -0.526932      4.062967
  C      -8.533998     -1.491880      3.668597
  C      -3.558199     -6.805027      7.556637
  C      -3.178897     -5.462842      6.924710
  C      -1.950708     -4.788469      7.601103
  C      -0.606929     -5.331698      7.196667
  C      -0.106752     -6.550931      7.681453
  C       1.092142     -7.075471      7.199789
  C       1.839741     -6.397952      6.225496
  C       3.138493     -6.967049      5.699565
  C       4.299909     -6.759523      6.650680
  C       4.911845     -7.845826      7.286838
  C       5.982249     -7.652368      8.164913
  C       6.455609     -6.364000      8.417337
  C       5.851313     -5.271525      7.787205
  C       4.782619     -5.469228      6.913401
  C       1.367833     -5.157802      5.779285
  C       0.167472     -4.634759      6.261397
  H      -4.332445     -1.968420      0.720495
  H      -2.598842     -1.986958      0.300406
  H      -3.320287     -0.539563      1.023530
  H      -3.740413     -1.636035      3.126746
  H      -1.553185     -0.580798      2.809602
  H      -1.583074     -1.864774      4.033720
  H      -0.407531     -3.986761      3.691709
  H       1.505264     -5.135505      2.635052
  H       3.454825     -3.651041     -0.228280
  H       2.586194     -5.183827     -0.209620
  H       4.302690     -3.016198      2.377441
  H       5.925965     -3.918344      4.025285
  H       6.471625     -6.347557      4.043233
  H       5.393166     -7.866277      2.385917
  H       3.771861     -6.958995      0.736088
  H       1.747061     -2.010947     -0.311008
  H      -0.171781     -0.861496      0.745997
  H      -7.399432     -5.580897      6.098316
  H      -8.850074     -4.693103      5.563184
  H      -8.339233     -6.153052      4.693716
  H      -6.812038     -3.493628      4.880919
  H      -7.157851     -3.410305      2.385736
  H      -8.377170     -4.693416      2.546921
  H     -10.599189     -4.180138      3.469640
  H     -12.240984     -2.475327      4.185099
  H     -11.343518      1.169924      4.675109
  H     -12.660104      0.201252      3.997615
  H     -14.319156     -0.663772      5.431671
  H     -15.167144     -1.150335      7.715161
  H     -13.678308     -0.848130      9.691224
  H     -11.337818     -0.054896      9.362461
  H     -10.491679      0.415477      7.076603
  H      -9.141317      0.506903      4.212385
  H      -7.490975     -1.203224      3.506615
  H      -4.433570     -7.235363      7.049199
  H      -2.743248     -7.539770      7.526026
  H      -3.815877     -6.647341      8.613066
  H      -4.025639     -4.785927      7.109158
  H      -1.984597     -3.717248      7.349924
  H      -2.094267     -4.870932      8.690758
  H      -0.661390     -7.099771      8.445764
  H       1.459667     -8.027939      7.589568
  H       3.373187     -6.492149      4.734633
  H       3.022299     -8.044903      5.510450
  H       4.548534     -8.857051      7.087367
  H       6.447898     -8.511846      8.650698
  H       7.292354     -6.209971      9.100565
  H       6.217503     -4.260736      7.976909
  H       4.315186     -4.611235      6.424804
  H       1.945700     -4.598584      5.040124
  H      -0.184456     -3.665476      5.900257
  N      -4.434190     -2.965966      5.207475
  N      -4.708225     -1.920882      5.953301
  H      -5.180490     -1.142716      5.487255
  H      -5.030741     -2.114133      6.904300
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663040453229
  N      -3.194344     -3.589409      2.627936
  C      -2.842234     -4.414830      1.468524
  C      -2.578871     -5.830076      1.930756
  N      -3.612840     -6.224977      2.919537
  C      -4.905046     -6.569808      2.273494
  C      -6.033346     -6.346211      3.264426
  N      -5.868097     -5.036714      3.903931
  Mo     -4.043346     -4.375962      4.220359
  N      -3.051419     -5.536844      5.457429
  C      -2.269330     -6.647466      4.899270
  C      -3.108895     -7.299879      3.814708
  H      -2.017327     -7.387310      5.669123
  H      -1.308438     -6.285487      4.497909
  H      -3.975684     -7.794327      4.273395
  H      -2.544840     -8.048808      3.233235
  H      -6.993098     -6.404022      2.727148
  H      -6.049111     -7.149178      4.024244
  H      -5.035992     -5.890454      1.420486
  H      -4.884825     -7.606128      1.896129
  H      -1.934776     -4.031047      0.979135
  H      -3.650865     -4.383394      0.715529
  H      -1.605936     -5.864230      2.438341
  H      -2.554146     -6.541966      1.088500
  C      -3.326934     -1.652133      1.019441
  C      -3.019957     -2.125896      2.439688
  C      -1.620425     -1.676048      2.939121
  C      -0.446188     -2.351325      2.282993
  C       0.047679     -3.562757      2.790573
  C       1.126156     -4.211343      2.195058
  C       1.765740     -3.664284      1.074146
  C       2.959312     -4.356323      0.448961
  C       3.940110     -4.915898      1.456886
  C       4.537602     -4.074040      2.408325
  C       5.442853     -4.578738      3.341358
  C       5.768545     -5.938802      3.341034
  C       5.180034     -6.785784      2.401461
  C       4.270514     -6.275999      1.468905
  C       1.277142     -2.454126      0.565806
  C       0.187847     -1.809049      1.157140
  C      -7.967519     -5.242386      5.238102
  C      -7.115100     -4.372036      4.313974
  C      -7.903643     -3.860279      3.079860
  C      -8.930785     -2.826301      3.456444
  C     -10.279070     -3.159057      3.651102
  C     -11.206504     -2.196698      4.046568
  C     -10.820310     -0.865436      4.256900
  C     -11.829406      0.172306      4.701098
  C     -12.367152     -0.099546      6.090582
  C     -13.682218     -0.539772      6.282457
  C     -14.166246     -0.812044      7.565134
  C     -13.337809     -0.645067      8.675793
  C     -12.023120     -0.203758      8.495937
  C     -11.543620      0.064170      7.213939
  C      -9.475705     -0.530024      4.057309
  C      -8.546510     -1.494993      3.664727
  C      -3.543499     -6.776632      7.574383
  C      -3.169443     -5.439256      6.929168
  C      -1.939225     -4.757686      7.594448
  C      -0.596448     -5.303291      7.190151
  C      -0.094050     -6.517765      7.684909
  C       1.102060     -7.047659      7.202624
  C       1.844359     -6.380596      6.216893
  C       3.135932     -6.959568      5.685111
  C       4.303075     -6.780085      6.634768
  C       4.934455     -7.885903      7.215591
  C       6.015038     -7.718903      8.086748
  C       6.478910     -6.437606      8.387705
  C       5.854835     -5.325642      7.813277
  C       4.776084     -5.497043      6.946411
  C       1.371503     -5.144009      5.762059
  C       0.174052     -4.615148      6.245383
  H      -4.325182     -1.982563      0.698956
  H      -2.589517     -2.005900      0.286840
  H      -3.312274     -0.553556      0.998391
  H      -3.743796     -1.637889      3.105704
  H      -1.556402     -0.585335      2.798533
  H      -1.589196     -1.868718      4.022953
  H      -0.420390     -3.998721      3.674512
  H       1.500187     -5.142768      2.625944
  H       3.475217     -3.640325     -0.211090
  H       2.611537     -5.175696     -0.202149
  H       4.284341     -3.011097      2.416393
  H       5.897580     -3.910867      4.075183
  H       6.468533     -6.334620      4.078233
  H       5.425392     -7.849420      2.395448
  H       3.812211     -6.944946      0.736106
  H       1.770132     -1.999037     -0.296779
  H      -0.158032     -0.855789      0.750193
  H      -7.387422     -5.555915      6.117826
  H      -8.842997     -4.675718      5.583013
  H      -8.334224     -6.142757      4.724260
  H      -6.810757     -3.478766      4.876266
  H      -7.172687     -3.418744      2.384291
  H      -8.387329     -4.704032      2.563333
  H     -10.606926     -4.188281      3.485470
  H     -12.250015     -2.483339      4.196843
  H     -11.354825      1.165243      4.674487
  H     -12.669629      0.199243      3.990049
  H     -14.336810     -0.664155      5.416360
  H     -15.195573     -1.150805      7.695896
  H     -13.714825     -0.852449      9.678555
  H     -11.371545     -0.063135      9.360519
  H     -10.514675      0.407215      7.078553
  H      -9.156098      0.505033      4.201361
  H      -7.504437     -1.205200      3.498882
  H      -4.422652     -7.211448      7.077397
  H      -2.728573     -7.511389      7.543385
  H      -3.792800     -6.610656      8.631525
  H      -4.015988     -4.761818      7.112716
  H      -1.975346     -3.688694      7.334117
  H      -2.078658     -4.830665      8.685319
  H      -0.645552     -7.058701      8.457070
  H       1.471499     -7.996169      7.600159
  H       3.375364     -6.476929      4.725085
  H       3.005749     -8.033548      5.482774
  H       4.578260     -8.891370      6.977867
  H       6.495691     -8.593346      8.529253
  H       7.323254     -6.303880      9.065828
  H       6.213389     -4.320057      8.041316
  H       4.293253     -4.623872      6.501707
  H       1.946614     -4.592607      5.014825
  H      -0.178537     -3.648959      5.876978
  N      -4.431231     -2.955044      5.199224
  N      -4.704620     -1.906336      5.940088
  H      -5.178515     -1.131051      5.470943
  H      -5.024280     -2.094861      6.892991
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663055307192
  N      -3.195165     -3.597068      2.632391
  C      -2.844018     -4.421706      1.472210
  C      -2.582593     -5.837819      1.932767
  N      -3.617388     -6.232837      2.920563
  C      -4.909503     -6.575363      2.273281
  C      -6.038703     -6.349698      3.262740
  N      -5.871460     -5.041048      3.903377
  Mo     -4.045887     -4.384602      4.223552
  N      -3.056408     -5.548658      5.459555
  C      -2.274990     -6.659203      4.900500
  C      -3.114920     -7.309287      3.814650
  H      -2.024379     -7.400422      5.669500
  H      -1.313335     -6.298011      4.500262
  H      -3.982321     -7.803522      4.272403
  H      -2.551393     -8.058097      3.232453
  H      -6.997805     -6.404646      2.723979
  H      -6.057849     -7.153339      4.021817
  H      -5.038514     -5.895956      1.420002
  H      -4.890707     -7.611642      1.895744
  H      -1.936080     -4.038464      0.983297
  H      -3.652509     -4.388479      0.719108
  H      -1.609950     -5.874290      2.440748
  H      -2.558372     -6.548704      1.089637
  C      -3.324356     -1.658693      1.024519
  C      -3.019989     -2.133316      2.444988
  C      -1.621058     -1.683672      2.946396
  C      -0.445467     -2.357583      2.290911
  C       0.044730     -3.572461      2.794064
  C       1.124151     -4.219670      2.199026
  C       1.768775     -3.667805      1.083296
  C       2.963121     -4.359473      0.459023
  C       3.941959     -4.919405      1.468800
  C       4.536580     -4.078374      2.422697
  C       5.439462     -4.584051      3.357541
  C       5.765707     -5.943909      3.356640
  C       5.180022     -6.790081      2.414561
  C       4.272850     -6.279423      1.480254
  C       1.284459     -2.453956      0.579922
  C       0.193883     -1.810236      1.170671
  C      -7.974630     -5.243984      5.231681
  C      -7.117715     -4.373934      4.311624
  C      -7.902648     -3.857733      3.077006
  C      -8.925918     -2.820163      3.454494
  C     -10.276287     -3.147222      3.643933
  C     -11.200219     -2.182135      4.040957
  C     -10.808279     -0.853697      4.258177
  C     -11.813864      0.186629      4.704147
  C     -12.359385     -0.090604      6.089507
  C     -13.678762     -0.521266      6.273154
  C     -14.170117     -0.798515      7.551988
  C     -13.344777     -0.646184      8.667027
  C     -12.025769     -0.214545      8.495416
  C     -11.538979      0.058351      7.217239
  C      -9.461554     -0.523803      4.063529
  C      -8.535890     -1.491527      3.669350
  C      -3.539057     -6.790994      7.578351
  C      -3.175386     -5.451710      6.931559
  C      -1.949556     -4.761546      7.595812
  C      -0.604793     -5.301565      7.191171
  C      -0.095276     -6.511229      7.690496
  C       1.101923     -7.037948      7.207260
  C       1.838040     -6.372438      6.215698
  C       3.128895     -6.950033      5.681096
  C       4.302397     -6.764642      6.621442
  C       4.954708     -7.867677      7.184034
  C       6.043971     -7.694984      8.043214
  C       6.495241     -6.410716      8.350494
  C       5.850070     -5.301485      7.794331
  C       4.762935     -5.478601      6.939201
  C       1.358267     -5.140030      5.757006
  C       0.159822     -4.614299      6.241048
  H      -4.322407     -1.987833      0.702130
  H      -2.585926     -2.012686      0.293028
  H      -3.308496     -0.560112      1.004102
  H      -3.744568     -1.645580      3.110387
  H      -1.557146     -0.592856      2.806619
  H      -1.590835     -1.876601      4.030231
  H      -0.426964     -4.011985      3.674228
  H       1.495706     -5.153961      2.625982
  H       3.479213     -3.643235     -0.200577
  H       2.616224     -5.178926     -0.192425
  H       4.283335     -3.015435      2.431296
  H       5.892099     -3.916870      4.093280
  H       6.462868     -6.340628      4.096034
  H       5.425471     -7.853683      2.407872
  H       3.816634     -6.947164      0.745028
  H       1.781313     -1.995015     -0.278384
  H      -0.149096     -0.854357      0.767401
  H      -7.397881     -5.561231      6.112268
  H      -8.849456     -4.675673      5.575611
  H      -8.342697     -6.142157      4.714890
  H      -6.812667     -3.482474      4.876351
  H      -7.169339     -3.418187      2.382620
  H      -8.389645     -4.698589      2.558944
  H     -10.608642     -4.174134      3.473027
  H     -12.245490     -2.464496      4.187053
  H     -11.334271      1.177368      4.685324
  H     -12.650725      0.222108      3.989494
  H     -14.330833     -0.634409      5.403612
  H     -15.202682     -1.129773      7.676295
  H     -13.727458     -0.857545      9.666808
  H     -11.376462     -0.085530      9.363507
  H     -10.506634      0.393602      7.088316
  H      -9.137506      0.509138      4.212772
  H      -7.492094     -1.205872      3.507050
  H      -4.413032     -7.235357      7.080642
  H      -2.717136     -7.518051      7.551500
  H      -3.792598     -6.624696      8.634416
  H      -4.026848     -4.780327      7.115280
  H      -1.991889     -3.693154      7.333768
  H      -2.088557     -4.833896      8.686775
  H      -0.642053     -7.050740      8.466984
  H       1.476885     -7.982750      7.608443
  H       3.362209     -6.471747      4.717185
  H       2.999390     -8.025179      5.484087
  H       4.608141     -8.875287      6.941185
  H       6.541158     -8.567297      8.471407
  H       7.346159     -6.272427      9.019439
  H       6.198725     -4.293583      8.027466
  H       4.264366     -4.607678      6.507713
  H       1.928889     -4.589302      5.005941
  H      -0.197886     -3.651194      5.869582
  N      -4.432185     -2.964408      5.204209
  N      -4.705462     -1.916736      5.946516
  H      -5.185511     -1.143516      5.480299
  H      -5.017661     -2.106699      6.901600
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663063233445
  N      -3.197006     -3.604246      2.636965
  C      -2.847542     -4.430322      1.477341
  C      -2.586998     -5.846264      1.938839
  N      -3.621371     -6.239837      2.927636
  C      -4.913819     -6.582335      2.281226
  C      -6.043063     -6.353262      3.269846
  N      -5.873954     -5.043967      3.908637
  Mo     -4.047606     -4.389971      4.229217
  N      -3.058631     -5.554026      5.465589
  C      -2.277956     -6.665184      4.907196
  C      -3.118965     -7.315699      3.822331
  H      -2.027370     -7.406059      5.676582
  H      -1.316214     -6.304967      4.506232
  H      -3.986386     -7.809003      4.281112
  H      -2.556271     -8.065389      3.240440
  H      -7.001926     -6.406908      2.730439
  H      -6.064540     -7.155947      4.029893
  H      -5.042073     -5.904851      1.426294
  H      -4.896124     -7.619409      1.905844
  H      -1.939645     -4.048275      0.987431
  H      -3.656505     -4.397083      0.724720
  H      -1.614011     -5.883497      2.446143
  H      -2.563982     -6.557805      1.096196
  C      -3.324135     -1.667370      1.026746
  C      -3.021004     -2.140718      2.447904
  C      -1.622098     -1.690101      2.948817
  C      -0.445826     -2.363941      2.294146
  C       0.043620     -3.579620      2.796446
  C       1.124479     -4.225490      2.202870
  C       1.771406     -3.671762      1.089290
  C       2.967879     -4.362247      0.467805
  C       3.948874     -4.912422      1.481029
  C       4.536512     -4.064529      2.433136
  C       5.441052     -4.561621      3.370987
  C       5.775923     -5.919329      3.375132
  C       5.196911     -6.772331      2.435110
  C       4.288161     -6.270341      1.497676
  C       1.288014     -2.457257      0.586837
  C       0.195965     -1.814659      1.176390
  C      -7.978536     -5.241561      5.235522
  C      -7.119424     -4.374306      4.314849
  C      -7.903238     -3.859211      3.078937
  C      -8.924357     -2.818823      3.454728
  C     -10.275665     -3.142756      3.642526
  C     -11.197951     -2.175500      4.038114
  C     -10.803419     -0.847792      4.254941
  C     -11.807586      0.194829      4.698678
  C     -12.359440     -0.082758      6.081417
  C     -13.681992     -0.505858      6.259627
  C     -14.179274     -0.783413      7.536112
  C     -13.356767     -0.638981      8.654274
  C     -12.034596     -0.214938      8.488113
  C     -11.541905      0.058262      7.212282
  C      -9.455762     -0.520880      4.061541
  C      -8.531668     -1.490900      3.669320
  C      -3.535395     -6.794994      7.586809
  C      -3.177575     -5.455471      6.937661
  C      -1.953361     -4.760319      7.599746
  C      -0.608256     -5.297978      7.193188
  C      -0.095799     -6.506894      7.691556
  C       1.100225     -7.032778      7.204352
  C       1.832622     -6.366790      6.210221
  C       3.120504     -6.944964      5.669559
  C       4.300293     -6.765673      6.602935
  C       4.972342     -7.872601      7.133658
  C       6.070383     -7.705273      7.982682
  C       6.510232     -6.422577      8.312158
  C       5.844937     -5.309461      7.788323
  C       4.749412     -5.481271      6.942896
  C       1.350831     -5.134392      5.754050
  C       0.153186     -4.609847      6.241187
  H      -4.322157     -1.995967      0.703729
  H      -2.585215     -2.022399      0.296234
  H      -3.307439     -0.568811      1.005377
  H      -3.745796     -1.652134      3.112483
  H      -1.558671     -0.599535      2.807025
  H      -1.591629     -1.880616      4.033102
  H      -0.428933     -4.019986      3.675665
  H       1.496443     -5.159932      2.629370
  H       3.480394     -3.647830     -0.196491
  H       2.623817     -5.187122     -0.178261
  H       4.276560     -3.003185      2.438153
  H       5.888416     -3.889242      4.105208
  H       6.473987     -6.309326      4.117247
  H       5.448691     -7.834471      2.432250
  H       3.837140     -6.942866      0.763583
  H       1.786618     -1.996696     -0.269583
  H      -0.146409     -0.858219      0.773899
  H      -7.403174     -5.558973      6.116956
  H      -8.852452     -4.671053      5.578174
  H      -8.348284     -6.139545      4.719632
  H      -6.813688     -3.482379      4.878469
  H      -7.169374     -3.423042      2.382980
  H      -8.392643     -4.700139      2.563285
  H     -10.610036     -4.169036      3.471748
  H     -12.243998     -2.455541      4.183161
  H     -11.325261      1.184330      4.682945
  H     -12.641574      0.233768      3.980803
  H     -14.331851     -0.613044      5.387659
  H     -15.214227     -1.108782      7.656101
  H     -13.744040     -0.850638      9.652228
  H     -11.387367     -0.092231      9.358676
  H     -10.507032      0.387363      7.087715
  H      -9.129783      0.511524      4.210357
  H      -7.487141     -1.207480      3.507635
  H      -4.406384     -7.245530      7.089371
  H      -2.709534     -7.517622      7.563391
  H      -3.791551     -6.627101      8.642003
  H      -4.031626     -4.787262      7.121277
  H      -1.999174     -3.692406      7.336285
  H      -2.091128     -4.831919      8.690929
  H      -0.639448     -7.046538      8.470100
  H       1.476936     -7.977447      7.604236
  H       3.350864     -6.464810      4.705592
  H       2.987276     -8.019180      5.469590
  H       4.634404     -8.878809      6.873462
  H       6.583122     -8.580550      8.385767
  H       7.367661     -6.288442      8.973612
  H       6.184215     -4.302691      8.039500
  H       4.235256     -4.607400      6.536364
  H       1.918583     -4.582928      5.001460
  H      -0.206402     -3.647050      5.870638
  N      -4.432035     -2.968728      5.209185
  N      -4.704828     -1.920924      5.951469
  H      -5.187103     -1.148634      5.486130
  H      -5.013734     -2.110881      6.907591
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663069358243
  N      -3.198142     -3.605082      2.639376
  C      -2.849230     -4.430362      1.479005
  C      -2.587949     -5.846581      1.939125
  N      -3.621995     -6.241559      2.927789
  C      -4.914181     -6.584236      2.281186
  C      -6.044026     -6.354663      3.269007
  N      -5.874413     -5.045971      3.908846
  Mo     -4.048216     -4.392723      4.231071
  N      -3.059467     -5.558207      5.466034
  C      -2.278350     -6.668344      4.906837
  C      -3.119281     -7.318127      3.821384
  H      -2.027158     -7.409918      5.675369
  H      -1.316842     -6.307138      4.506109
  H      -3.986645     -7.811712      4.280037
  H      -2.556715     -8.067316      3.238728
  H      -7.002235     -6.406454      2.728162
  H      -6.067738     -7.158000      4.028290
  H      -5.042044     -5.907651      1.425485
  H      -4.896397     -7.621595      1.906590
  H      -1.941809     -4.047695      0.988679
  H      -3.658683     -4.396830      0.726895
  H      -1.614817     -5.883972      2.446182
  H      -2.564804     -6.557334      1.095803
  C      -3.325285     -1.666407      1.031046
  C      -3.021898     -2.141585      2.451581
  C      -1.622716     -1.691294      2.952141
  C      -0.446713     -2.364996      2.296926
  C       0.040536     -3.582776      2.796376
  C       1.121193     -4.228323      2.202398
  C       1.770607     -3.672057      1.091430
  C       2.967470     -4.362325      0.470585
  C       3.947335     -4.913054      1.484656
  C       4.529907     -4.067048      2.441552
  C       5.433357     -4.565240      3.379872
  C       5.772381     -5.921907      3.379638
  C       5.198177     -6.773058      2.435058
  C       4.290301     -6.270115      1.497293
  C       1.289666     -2.455392      0.591993
  C       0.197360     -1.813262      1.181772
  C      -7.980708     -5.243334      5.233236
  C      -7.119833     -4.375877      4.314253
  C      -7.902372     -3.859612      3.077868
  C      -8.922297     -2.817946      3.453450
  C     -10.273911     -3.140687      3.640986
  C     -11.195439     -2.172641      4.036398
  C     -10.799878     -0.845174      4.252779
  C     -11.803550      0.198136      4.695895
  C     -12.356271     -0.078858      6.078405
  C     -13.680480     -0.496749      6.256445
  C     -14.178729     -0.773490      7.532741
  C     -13.355529     -0.633464      8.650941
  C     -12.031666     -0.214656      8.484951
  C     -11.538031      0.057715      7.209327
  C      -9.451961     -0.519357      4.059323
  C      -8.528546     -1.490289      3.667763
  C      -3.536060     -6.800333      7.586757
  C      -3.179963     -5.460249      6.938094
  C      -1.956908     -4.762955      7.600759
  C      -0.611307     -5.300832      7.195798
  C      -0.097607     -6.507924      7.697413
  C       1.098609     -7.034293      7.211111
  C       1.830204     -6.370660      6.214815
  C       3.117615     -6.950012      5.674585
  C       4.300993     -6.763465      6.601895
  C       4.989438     -7.866283      7.120035
  C       6.092991     -7.692232      7.960488
  C       6.521825     -6.406894      8.294143
  C       5.839923     -5.297847      7.783139
  C       4.739072     -5.476382      6.946078
  C       1.347465     -5.139759      5.755836
  C       0.149577     -4.614723      6.241850
  H      -4.323281     -1.994512      0.707432
  H      -2.586302     -2.020327      0.300045
  H      -3.308595     -0.567823      1.011239
  H      -3.746326     -1.653813      3.117173
  H      -1.559242     -0.600770      2.810095
  H      -1.591758     -1.881453      4.036473
  H      -0.433148     -4.024830      3.674156
  H       1.492002     -5.164215      2.626765
  H       3.480188     -3.647915     -0.193513
  H       2.623692     -5.187370     -0.175433
  H       4.266443     -3.006593      2.450495
  H       5.876620     -3.894582      4.118153
  H       6.469597     -6.312566      4.122182
  H       5.452624     -7.834551      2.428743
  H       3.842728     -6.940821      0.759425
  H       1.790178     -1.992714     -0.262175
  H      -0.143235     -0.855179      0.781671
  H      -7.406623     -5.562316      6.114927
  H      -8.854206     -4.672074      5.575747
  H      -8.351283     -6.140228      4.716111
  H      -6.814438     -3.484731      4.879301
  H      -7.167951     -3.424958      2.381568
  H      -8.393197     -4.700059      2.562768
  H     -10.609050     -4.166736      3.470318
  H     -12.241741     -2.451748      4.181435
  H     -11.320938      1.187518      4.680007
  H     -12.637252      0.237323      3.977670
  H     -14.330937     -0.600636      5.384514
  H     -15.214981     -1.094796      7.652502
  H     -13.743524     -0.844521      9.648743
  H     -11.383794     -0.095480      9.355531
  H     -10.501787      0.382614      7.085061
  H      -9.125281      0.512893      4.207690
  H      -7.483822     -1.207664      3.505868
  H      -4.404008     -7.254066      7.086915
  H      -2.707903     -7.520371      7.566991
  H      -3.796705     -6.632180      8.640841
  H      -4.035555     -4.793832      7.121079
  H      -2.003223     -3.695596      7.335330
  H      -2.095880     -4.832891      8.691902
  H      -0.639767     -7.045379      8.478458
  H       1.475745     -7.977832      7.613266
  H       3.344966     -6.475987      4.706728
  H       2.985051     -8.025579      5.481491
  H       4.659913     -8.874453      6.856672
  H       6.618522     -8.564379      8.353787
  H       7.383397     -6.267568      8.949119
  H       6.170207     -4.289051      8.038130
  H       4.211819     -4.605737      6.549502
  H       1.914034     -4.589836      5.001263
  H      -0.211041     -3.653420      5.868360
  N      -4.432752     -2.972344      5.212428
  N      -4.706109     -1.925801      5.956290
  H      -5.189249     -1.153186      5.492398
  H      -5.014018     -2.117447      6.912397
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663074400788
  N      -3.199407     -3.606717      2.640664
  C      -2.851519     -4.431671      1.479697
  C      -2.590761     -5.848334      1.938764
  N      -3.624830     -6.243608      2.927394
  C      -4.917120     -6.585725      2.280705
  C      -6.047130     -6.355210      3.268145
  N      -5.876239     -5.047082      3.908859
  Mo     -4.049721     -4.395249      4.231814
  N      -3.061278     -5.562106      5.465589
  C      -2.281127     -6.672466      4.905981
  C      -3.122702     -7.321072      3.820248
  H      -2.030164     -7.414593      5.674105
  H      -1.319513     -6.311622      4.505211
  H      -3.990553     -7.813778      4.278959
  H      -2.561100     -8.070585      3.237114
  H      -7.004904     -6.405027      2.726320
  H      -6.072819     -7.158999      4.026853
  H      -5.044373     -5.909840      1.424372
  H      -4.899857     -7.623388      1.906907
  H      -1.944105     -4.049293      0.989114
  H      -3.661304     -4.397200      0.727974
  H      -1.617564     -5.886422      2.445545
  H      -2.568098     -6.558441      1.094882
  C      -3.322759     -1.666212      1.034410
  C      -3.020647     -2.143549      2.454537
  C      -1.620833     -1.695543      2.955662
  C      -0.445537     -2.370290      2.300372
  C       0.038941     -3.590097      2.797685
  C       1.119235     -4.236134      2.203775
  C       1.771531     -3.678209      1.095214
  C       2.968921     -4.368665      0.475765
  C       3.950092     -4.914867      1.491186
  C       4.527590     -4.066444      2.449045
  C       5.432366     -4.560729      3.388167
  C       5.777916     -5.915751      3.387678
  C       5.208686     -6.769283      2.442258
  C       4.299401     -6.270333      1.503738
  C       1.293301     -2.459726      0.597801
  C       0.200976     -1.817246      1.187322
  C      -7.982791     -5.243446      5.233446
  C      -7.121136     -4.376300      4.314694
  C      -7.903323     -3.859117      3.078403
  C      -8.922459     -2.816615      3.453729
  C     -10.274078     -3.138935      3.642230
  C     -11.195264     -2.170303      4.036960
  C     -10.799314     -0.842654      4.251621
  C     -11.802800      0.201275      4.693598
  C     -12.355740     -0.074034      6.076371
  C     -13.681332     -0.487180      6.255114
  C     -14.180005     -0.761923      7.531689
  C     -13.355826     -0.624669      8.649514
  C     -12.030541     -0.210658      8.482807
  C     -11.536509      0.059720      7.206920
  C      -9.451398     -0.517338      4.057396
  C      -8.528321     -1.488865      3.666509
  C      -3.540037     -6.806425      7.583922
  C      -3.183100     -5.465436      6.937588
  C      -1.960352     -4.768996      7.601899
  C      -0.614336     -5.306154      7.197216
  C      -0.100475     -6.514231      7.696286
  C       1.096256     -7.038995      7.209456
  C       1.828181     -6.373085      6.214975
  C       3.115830     -6.950818      5.673958
  C       4.301728     -6.758394      6.597041
  C       5.007417     -7.857803      7.099067
  C       6.115189     -7.678625      7.932823
  C       6.531048     -6.391537      8.276037
  C       5.831684     -5.285910      7.781488
  C       4.726694     -5.469583      6.951019
  C       1.345164     -5.141432      5.758353
  C       0.147003     -4.617763      6.245242
  H      -4.320777     -1.992968      0.709519
  H      -2.583552     -2.019825      0.303473
  H      -3.305067     -0.567626      1.016121
  H      -3.744510     -1.655441      3.120496
  H      -1.555997     -0.605065      2.813882
  H      -1.590334     -1.886059      4.039939
  H      -0.436542     -4.033323      3.673879
  H       1.487783     -5.173720      2.626345
  H       3.480347     -3.655769     -0.190927
  H       2.625844     -5.196538     -0.166994
  H       4.258676     -3.007375      2.458511
  H       5.871317     -3.888484      4.127567
  H       6.476480     -6.303189      4.130636
  H       5.467849     -7.829641      2.435936
  H       3.855450     -6.942820      0.765325
  H       1.795864     -1.995853     -0.254507
  H      -0.137470     -0.857691      0.788951
  H      -7.408683     -5.563649      6.114675
  H      -8.855319     -4.671218      5.576794
  H      -8.354891     -6.139451      4.715913
  H      -6.815177     -3.485810      4.880489
  H      -7.168721     -3.425680      2.381596
  H      -8.395181     -4.699406      2.563990
  H     -10.609385     -4.165120      3.472734
  H     -12.241576     -2.448928      4.182840
  H     -11.320191      1.190645      4.676587
  H     -12.636491      0.239746      3.975317
  H     -14.332632     -0.588977      5.383573
  H     -15.217337     -1.079539      7.651910
  H     -13.744108     -0.834205      9.647519
  H     -11.381823     -0.093709      9.353056
  H     -10.499139      0.380828      7.082260
  H      -9.124495      0.515001      4.204605
  H      -7.483564     -1.206679      3.504181
  H      -4.407019     -7.259631      7.081961
  H      -2.711762     -7.526358      7.564624
  H      -3.802879     -6.639616      8.637709
  H      -4.038770     -4.799219      7.120596
  H      -2.006503     -3.701525      7.337063
  H      -2.100204     -4.839727      8.692882
  H      -0.642547     -7.053774      8.475959
  H       1.473031     -7.983638      7.609357
  H       3.340332     -6.479410      4.704057
  H       2.985636     -8.027228      5.484195
  H       4.687905     -8.867261      6.828438
  H       6.654031     -8.548184      8.313651
  H       7.395847     -6.248313      8.925889
  H       6.151429     -4.275760      8.044401
  H       4.185552     -4.601582      6.567627
  H       1.911218     -4.589563      5.004793
  H      -0.213907     -3.655980      5.873277
  N      -4.433227     -2.975147      5.214057
  N      -4.705993     -1.929533      5.959404
  H      -5.186462     -1.154894      5.496097
  H      -5.016370     -2.122384      6.914474
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663079006325
  N      -3.199808     -3.606737      2.640126
  C      -2.851876     -4.432393      1.479626
  C      -2.591658     -5.849036      1.939124
  N      -3.626301     -6.243759      2.927431
  C      -4.918506     -6.585676      2.280374
  C      -6.048746     -6.354173      3.267344
  N      -5.876969     -5.046293      3.908373
  Mo     -4.050325     -4.394897      4.231316
  N      -3.062255     -5.561907      5.465148
  C      -2.283201     -6.673261      4.906213
  C      -3.125195     -7.321488      3.820602
  H      -2.032666     -7.415242      5.674582
  H      -1.321368     -6.313330      4.505145
  H      -3.993706     -7.812879      4.279496
  H      -2.564458     -8.071819      3.237732
  H      -7.006137     -6.402777      2.724735
  H      -6.075835     -7.158020      4.025898
  H      -5.045070     -5.910684      1.423259
  H      -4.901518     -7.623769      1.907734
  H      -1.944241     -4.050514      0.989050
  H      -3.661522     -4.397932      0.727751
  H      -1.618693     -5.887139      2.446328
  H      -2.568871     -6.559281      1.095383
  C      -3.320490     -1.666819      1.033345
  C      -3.019918     -2.143920      2.453921
  C      -1.620233     -1.696447      2.955794
  C      -0.444951     -2.372616      2.302158
  C       0.036322     -3.593762      2.799232
  C       1.116523     -4.241219      2.206836
  C       1.772435     -3.683172      1.100419
  C       2.970193     -4.375109      0.483795
  C       3.951320     -4.918492      1.500944
  C       4.518270     -4.070530      2.465509
  C       5.423920     -4.562314      3.405105
  C       5.780906     -5.914369      3.398387
  C       5.222004     -6.767480      2.446484
  C       4.311842     -6.271071      1.507458
  C       1.297385     -2.463411      0.603193
  C       0.204768     -1.819708      1.190910
  C      -7.982322     -5.242670      5.235078
  C      -7.121548     -4.375557      4.315341
  C      -7.904729     -3.858649      3.079590
  C      -8.923893     -2.816183      3.454763
  C     -10.275144     -3.139226      3.645160
  C     -11.196690     -2.170599      4.038959
  C     -10.801429     -0.842278      4.250994
  C     -11.805479      0.201744      4.691358
  C     -12.358729     -0.071549      6.074434
  C     -13.685904     -0.479197      6.253903
  C     -14.185227     -0.751281      7.530810
  C     -13.360082     -0.616885      8.648265
  C     -12.033147     -0.208464      8.480811
  C     -11.538495      0.059253      7.204611
  C      -9.453879     -0.516416      4.055384
  C      -8.530451     -1.487908      3.665167
  C      -3.543969     -6.804407      7.583797
  C      -3.184181     -5.464283      6.937108
  C      -1.960226     -4.769768      7.601228
  C      -0.614863     -5.308945      7.197036
  C      -0.102542     -6.517781      7.695753
  C       1.093958     -7.043540      7.209427
  C       1.827189     -6.378226      6.215573
  C       3.114248     -6.957104      5.675070
  C       4.303316     -6.758622      6.593231
  C       5.033147     -7.853868      7.069273
  C       6.146800     -7.669570      7.893985
  C       6.544609     -6.381409      8.254171
  C       5.820801     -5.280005      7.786091
  C       4.709926     -5.468848      6.964709
  C       1.345360     -5.146140      5.758625
  C       0.147558     -4.621322      6.245322
  H      -4.317855     -1.994152      0.707051
  H      -2.580111     -2.020147      0.303425
  H      -3.303365     -0.568231      1.015007
  H      -3.744017     -1.655150      3.119152
  H      -1.554621     -0.606164      2.812876
  H      -1.590775     -1.886001      4.040271
  H      -0.441877     -4.037089      3.673896
  H       1.482094     -5.180157      2.628968
  H       3.482096     -3.664265     -0.184780
  H       2.627587     -5.205064     -0.156522
  H       4.239971     -3.013955      2.480136
  H       5.853994     -3.890837      4.150379
  H       6.480130     -6.299798      4.141765
  H       5.489710     -7.825680      2.435505
  H       3.875544     -6.943400      0.764363
  H       1.802533     -1.999587     -0.247607
  H      -0.131383     -0.859291      0.792664
  H      -7.406978     -5.563034      6.115447
  H      -8.854094     -4.670085      5.579755
  H      -8.355492     -6.138475      4.717955
  H      -6.815196     -3.485161      4.881059
  H      -7.170670     -3.425705      2.381948
  H      -8.396887     -4.699390      2.566168
  H     -10.609777     -4.165932      3.477497
  H     -12.242728     -2.449557      4.186181
  H     -11.323439      1.191379      4.672919
  H     -12.639057      0.238762      3.972872
  H     -14.338014     -0.578797      5.382717
  H     -15.223795     -1.064642      7.651512
  H     -13.748817     -0.824404      9.646514
  H     -11.383575     -0.093838      9.350735
  H     -10.499837      0.375982      7.079515
  H      -9.127571      0.516363      4.200806
  H      -7.485957     -1.205335      3.501916
  H      -4.411658     -7.255779      7.081398
  H      -2.717216     -7.526116      7.564809
  H      -3.807119     -6.636915      8.637408
  H      -4.038483     -4.796265      7.119625
  H      -2.004591     -3.702492      7.335313
  H      -2.100323     -4.839232      8.692251
  H      -0.645494     -7.057496      8.474739
  H       1.469232     -7.988905      7.609046
  H       3.336395     -6.490656      4.702113
  H       2.985560     -8.034602      5.490803
  H       4.727687     -8.864055      6.785450
  H       6.704163     -8.536001      8.254768
  H       7.413939     -6.234210      8.897048
  H       6.125977     -4.269026      8.062769
  H       4.149446     -4.604074      6.602550
  H       1.911627     -4.594659      5.004935
  H      -0.212288     -3.659230      5.873138
  N      -4.433506     -2.974444      5.213264
  N      -4.706507     -1.929627      5.959594
  H      -5.183561     -1.152941      5.496165
  H      -5.020365     -2.123287      6.913359
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663091362068
  N      -3.200294     -3.610381      2.640540
  C      -2.854096     -4.436266      1.479601
  C      -2.597050     -5.853852      1.938120
  N      -3.633107     -6.247390      2.925464
  C      -4.925577     -6.586870      2.277339
  C      -6.056049     -6.352794      3.263534
  N      -5.881263     -5.045704      3.905520
  Mo     -4.053479     -4.398390      4.230288
  N      -3.068281     -5.568498      5.463461
  C      -2.291810     -6.681638      4.904634
  C      -3.134823     -7.327060      3.818068
  H      -2.043286     -7.424499      5.672733
  H      -1.328954     -6.323975      4.504011
  H      -4.005053     -7.816028      4.276319
  H      -2.576085     -8.078634      3.234940
  H      -7.012945     -6.398307      2.719809
  H      -6.086116     -7.156922      4.021637
  H      -5.050053     -5.912550      1.419430
  H      -4.910358     -7.625405      1.905873
  H      -1.945614     -4.056171      0.989243
  H      -3.663665     -4.399570      0.727751
  H      -1.624629     -5.894019      2.446016
  H      -2.575001     -6.563312      1.093728
  C      -3.310306     -1.668628      1.035379
  C      -3.014986     -2.148098      2.456379
  C      -1.615136     -1.705223      2.961874
  C      -0.439952     -2.383786      2.310572
  C       0.032455     -3.610106      2.803472
  C       1.112950     -4.259417      2.213908
  C       1.779142     -3.697759      1.115406
  C       2.978080     -4.392005      0.504492
  C       3.957896     -4.930815      1.525899
  C       4.506183     -4.083908      2.502151
  C       5.411955     -4.571546      3.443841
  C       5.788029     -5.918316      3.427250
  C       5.247329     -6.770497      2.464077
  C       4.336745     -6.278403      1.523205
  C       1.312908     -2.473073      0.622216
  C       0.219126     -1.827842      1.206408
  C      -7.985432     -5.239782      5.234838
  C      -7.124518     -4.373427      4.314426
  C      -7.908016     -3.854643      3.079826
  C      -8.926121     -2.811410      3.455380
  C     -10.277248     -3.134188      3.648017
  C     -11.198279     -2.164930      4.041236
  C     -10.802559     -0.836249      4.250673
  C     -11.806357      0.208571      4.689404
  C     -12.360938     -0.062109      6.072516
  C     -13.692016     -0.456457      6.252526
  C     -14.193267     -0.724633      7.529543
  C     -13.366076     -0.599717      8.646576
  C     -12.035096     -0.204856      8.478537
  C     -11.538582      0.058958      7.202257
  C      -9.455168     -0.510903      4.053535
  C      -8.532203     -1.483036      3.663611
  C      -3.555110     -6.811980      7.580536
  C      -3.191542     -5.471888      6.935511
  C      -1.967120     -4.780696      7.601741
  C      -0.621839     -5.320127      7.197758
  C      -0.110074     -6.530107      7.693974
  C       1.086997     -7.054711      7.207621
  C       1.821044     -6.387714      6.215601
  C       3.108139     -6.965163      5.675403
  C       4.305253     -6.745517      6.579068
  C       5.093767     -7.823905      6.996611
  C       6.221034     -7.620377      7.797896
  C       6.573903     -6.329481      8.193490
  C       5.790591     -5.245182      7.785112
  C       4.666382     -5.453338      6.986879
  C       1.339021     -5.155000      5.760144
  C       0.141231     -4.630907      6.247661
  H      -4.306732     -1.994687      0.705026
  H      -2.567632     -2.021663      0.307628
  H      -3.292220     -0.570041      1.018600
  H      -3.739104     -1.657379      3.120136
  H      -1.546355     -0.614968      2.820365
  H      -1.588972     -1.896275      4.046196
  H      -0.453484     -4.056082      3.672447
  H       1.470460     -5.203061      2.632346
  H       3.491843     -3.684572     -0.166366
  H       2.636937     -5.225275     -0.132282
  H       4.212637     -3.031617      2.524418
  H       5.826373     -3.901527      4.199177
  H       6.487079     -6.300585      4.172405
  H       5.529125     -7.824952      2.446232
  H       3.914386     -6.950494      0.771925
  H       1.825770     -2.006713     -0.222541
  H      -0.110223     -0.863697      0.811532
  H      -7.408861     -5.561640      6.113868
  H      -8.855417     -4.665723      5.581550
  H      -8.361167     -6.134513      4.717710
  H      -6.816209     -3.484032      4.880656
  H      -7.173769     -3.422381      2.381999
  H      -8.401332     -4.694772      2.566470
  H     -10.611926     -4.161170      3.482210
  H     -12.244229     -2.443303      4.190160
  H     -11.324009      1.198073      4.669873
  H     -12.639490      0.245017      3.970388
  H     -14.345708     -0.548884      5.381750
  H     -15.234838     -1.027711      7.650536
  H     -13.756193     -0.804312      9.644879
  H     -11.383710     -0.097921      9.348074
  H     -10.496748      0.364926      7.076921
  H      -9.128632      0.522022      4.197332
  H      -7.487740     -1.200958      3.499520
  H      -4.422819     -7.260736      7.075795
  H      -2.729935     -7.535478      7.561925
  H      -3.819978     -6.645224      8.633804
  H      -4.044348     -4.801944      7.117725
  H      -2.009839     -3.713007      7.337130
  H      -2.108046     -4.851379      8.692561
  H      -0.653791     -7.072371      8.470689
  H       1.461593     -8.001152      7.605314
  H       3.320936     -6.511990      4.693738
  H       2.987117     -8.046095      5.507298
  H       4.823399     -8.835950      6.685163
  H       6.823743     -8.474038      8.113365
  H       7.453519     -6.167304      8.818503
  H       6.059465     -4.232224      8.090696
  H       4.059429     -4.601591      6.672144
  H       1.904459     -4.602194      5.006873
  H      -0.218390     -3.668287      5.876758
  N      -4.434243     -2.977871      5.213123
  N      -4.706748     -1.935298      5.962589
  H      -5.179319     -1.155004      5.500551
  H      -5.024709     -2.131428      6.914518
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663096557911
  N      -3.200542     -3.616149      2.641974
  C      -2.857326     -4.442267      1.480157
  C      -2.605666     -5.861499      1.936844
  N      -3.644131     -6.253155      2.922483
  C      -4.937003     -6.588558      2.272448
  C      -6.067910     -6.350255      3.257307
  N      -5.888103     -5.044566      3.901059
  Mo     -4.058459     -4.404080      4.229057
  N      -3.078132     -5.579485      5.461041
  C      -2.306015     -6.695611      4.902361
  C      -3.150652     -7.336181      3.814052
  H      -2.060935     -7.439990      5.669960
  H      -1.341431     -6.341752      4.502562
  H      -4.023840     -7.820996      4.271125
  H      -2.595314     -8.089834      3.230467
  H      -7.023897     -6.390510      2.711623
  H      -6.103033     -7.154893      4.014576
  H      -5.057948     -5.915398      1.413202
  H      -4.924701     -7.627838      1.902990
  H      -1.947423     -4.065171      0.990189
  H      -3.666775     -4.401660      0.728388
  H      -1.634206     -5.905167      2.445918
  H      -2.584828     -6.569506      1.091254
  C      -3.291833     -1.670969      1.040137
  C      -3.005570     -2.154844      2.461710
  C      -1.605348     -1.720315      2.973471
  C      -0.430515     -2.402998      2.325895
  C       0.026626     -3.638173      2.811138
  C       1.107396     -4.290734      2.226109
  C       1.791074     -3.722986      1.141428
  C       2.991629     -4.421378      0.539837
  C       3.969141     -4.953156      1.568105
  C       4.486352     -4.109177      2.563739
  C       5.392181     -4.590308      3.508815
  C       5.799948     -5.927495      3.475687
  C       5.289634     -6.776980      2.493752
  C       4.378447     -6.291715      1.549953
  C       1.340030     -2.489858      0.655652
  C       0.244447     -1.841934      1.234030
  C      -7.990311     -5.235031      5.234774
  C      -7.129173     -4.369823      4.313323
  C      -7.913092     -3.847769      3.080670
  C      -8.929685     -2.803474      3.456685
  C     -10.280553     -3.126144      3.652951
  C     -11.201042     -2.156012      4.044866
  C     -10.804922     -0.826601      4.249809
  C     -11.808641      0.219377      4.685409
  C     -12.365461     -0.046634      6.068629
  C     -13.702732     -0.418766      6.249595
  C     -14.207171     -0.680057      7.526848
  C     -13.376862     -0.570624      8.643179
  C     -12.039460     -0.198432      8.474103
  C     -11.539870      0.058508      7.197635
  C      -9.457840     -0.501818      4.050359
  C      -8.535335     -1.474834      3.661181
  C      -3.574346     -6.825019      7.575010
  C      -3.203838     -5.484897      6.933257
  C      -1.978632     -4.799888      7.603455
  C      -0.633424     -5.339441      7.199677
  C      -0.122675     -6.551806      7.690557
  C       1.075414     -7.074006      7.203815
  C       1.810926     -6.403317      6.215565
  C       3.098074     -6.977940      5.675397
  C       4.308123     -6.723057      6.553816
  C       5.188945     -7.763761      6.870740
  C       6.337372     -7.525610      7.631280
  C       6.619401     -6.237170      8.087253
  C       5.742716     -5.191268      7.781439
  C       4.597811     -5.434152      7.023488
  C       1.328605     -5.169148      5.763640
  C       0.130856     -4.646683      6.253030
  H      -4.286665     -1.994631      0.702801
  H      -2.545329     -2.023511      0.316036
  H      -3.271947     -0.572390      1.026242
  H      -3.729540     -1.660717      3.123057
  H      -1.530954     -0.630090      2.834795
  H      -1.584868     -1.914366      4.057418
  H      -0.472537     -4.088713      3.670100
  H       1.450839     -5.242512      2.637680
  H       3.508862     -3.719733     -0.134591
  H       2.652515     -5.259861     -0.091136
  H       4.167506     -3.064650      2.598717
  H       5.780432     -3.923778      4.280863
  H       6.498614     -6.304835      4.223683
  H       5.594798     -7.824678      2.464448
  H       3.979328     -6.962643      0.785125
  H       1.865989     -2.019246     -0.178592
  H      -0.073173     -0.871400      0.845311
  H      -7.411604     -5.559485      6.111464
  H      -8.857246     -4.658542      5.585024
  H      -8.370363     -6.127883      4.717549
  H      -6.817613     -3.482204      4.880566
  H      -7.178434     -3.416471      2.382755
  H      -8.408086     -4.686901      2.567218
  H     -10.614985     -4.153697      3.490351
  H     -12.246797     -2.433617      4.196525
  H     -11.326061      1.208784      4.663784
  H     -12.640992      0.254371      3.965452
  H     -14.358852     -0.499502      5.379512
  H     -15.253502     -0.965976      7.648360
  H     -13.769263     -0.770065      9.641609
  H     -11.385287     -0.104081      9.342985
  H     -10.493001      0.346484      7.071867
  H      -9.131210      0.531442      4.191377
  H      -7.490950     -1.193375      3.495942
  H      -4.442260     -7.268709      7.066092
  H      -2.752205     -7.551920      7.556669
  H      -3.842047     -6.659840      8.627758
  H      -4.053871     -4.811449      7.115028
  H      -2.018486     -3.731380      7.341557
  H      -2.121021     -4.873140      8.693887
  H      -0.667847     -7.099221      8.462688
  H       1.448767     -8.022664      7.597351
  H       3.295008     -6.547246      4.679781
  H       2.990560     -8.063968      5.534231
  H       4.973839     -8.773500      6.512305
  H       7.011364     -8.350702      7.868907
  H       7.515032     -6.048133      8.681163
  H       5.954463     -4.180823      8.136282
  H       3.918013     -4.611930      6.790290
  H       1.892516     -4.613500      5.011438
  H      -0.228397     -3.682897      5.885061
  N      -4.435184     -2.983514      5.213445
  N      -4.706800     -1.944822      5.968286
  H      -5.171276     -1.158207      5.508607
  H      -5.032299     -2.145122      6.916851
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663102340630
  N      -3.198409     -3.610546      2.637630
  C      -2.852935     -4.436806      1.476726
  C      -2.599308     -5.855048      1.935188
  N      -3.637651     -6.246891      2.920765
  C      -4.929714     -6.584054      2.270498
  C      -6.061209     -6.348076      3.255091
  N      -5.884645     -5.041802      3.898218
  Mo     -4.056146     -4.397437      4.225354
  N      -3.074456     -5.569479      5.459620
  C      -2.299902     -6.684655      4.901758
  C      -3.142813     -7.327861      3.813788
  H      -2.054239     -7.428077      5.670192
  H      -1.335564     -6.329372      4.502535
  H      -4.014920     -7.814627      4.270823
  H      -2.585279     -8.080747      3.231214
  H      -7.017444     -6.391355      2.710014
  H      -6.093783     -7.152542      4.012755
  H      -5.051621     -5.909814      1.412172
  H      -4.915670     -7.622813      1.899665
  H      -1.943263     -4.058562      0.987211
  H      -3.661834     -4.398206      0.724259
  H      -1.627799     -5.896797      2.444776
  H      -2.577066     -6.564197      1.090546
  C      -3.296503     -1.667433      1.033651
  C      -3.006711     -2.148807      2.455220
  C      -1.606418     -1.711307      2.964473
  C      -0.431965     -2.394067      2.316063
  C       0.032736     -3.623701      2.808299
  C       1.112061     -4.277274      2.221195
  C       1.785284     -3.716408      1.126624
  C       2.982767     -4.415663      0.519266
  C       3.964095     -4.947907      1.543006
  C       4.502116     -4.098247      2.522504
  C       5.411024     -4.579136      3.464595
  C       5.800643     -5.921967      3.445143
  C       5.269763     -6.777090      2.479069
  C       4.355902     -6.291738      1.537823
  C       1.326939     -2.488387      0.634365
  C       0.233961     -1.839126      1.215565
  C      -7.987850     -5.236359      5.228927
  C      -7.127069     -4.369040      4.309382
  C      -7.910642     -3.846737      3.076488
  C      -8.929171     -2.805041      3.454982
  C     -10.279727     -3.129258      3.649352
  C     -11.201049     -2.161174      4.044637
  C     -10.806168     -0.832338      4.254911
  C     -11.810432      0.211176      4.695457
  C     -12.363027     -0.060058      6.079316
  C     -13.696184     -0.446148      6.261679
  C     -14.196160     -0.713629      7.539353
  C     -13.365536     -0.596376      8.654648
  C     -12.032359     -0.210025      8.484230
  C     -11.537139      0.053102      7.207311
  C      -9.459278     -0.505706      4.056725
  C      -8.536023     -1.476624      3.664329
  C      -3.570846     -6.812942      7.574597
  C      -3.199868     -5.473820      6.931538
  C      -1.974305     -4.788500      7.601134
  C      -0.629657     -5.329799      7.197714
  C      -0.122054     -6.542928      7.690123
  C       1.075511     -7.067867      7.205097
  C       1.813769     -6.398337      6.217991
  C       3.101830     -6.974877      5.680701
  C       4.303679     -6.733561      6.573248
  C       5.133859     -7.794544      6.953252
  C       6.269256     -7.571754      7.737425
  C       6.589033     -6.278546      8.153601
  C       5.763626     -5.212030      7.783673
  C       4.631038     -5.439517      7.002452
  C       1.334764     -5.163354      5.765137
  C       0.137027     -4.638641      6.251850
  H      -4.292177     -1.992088      0.699679
  H      -2.551852     -2.020860      0.308085
  H      -3.277063     -0.568861      1.017892
  H      -3.730628     -1.655366      3.117200
  H      -1.533515     -0.621216      2.823980
  H      -1.583810     -1.903491      4.048708
  H      -0.459324     -4.069039      3.674142
  H       1.462232     -5.224306      2.638301
  H       3.496858     -3.713664     -0.157083
  H       2.640244     -5.253211     -0.111070
  H       4.198131     -3.048956      2.546545
  H       5.816737     -3.907237      4.222934
  H       6.501810     -6.299158      4.190900
  H       5.561672     -7.828772      2.459686
  H       3.941337     -6.966631      0.784695
  H       1.845316     -2.022935     -0.207513
  H      -0.089351     -0.872676      0.821331
  H      -7.410347     -5.560395      6.106556
  H      -8.856734     -4.662010      5.577872
  H      -8.365007     -6.129744      4.710520
  H      -6.817234     -3.481151      4.877156
  H      -7.176157     -3.411885      2.380482
  H      -8.403165     -4.685427      2.560030
  H     -10.613640     -4.156402      3.482990
  H     -12.246599     -2.440435      4.194767
  H     -11.329123      1.201216      4.675524
  H     -12.644616      0.246960      3.977640
  H     -14.352436     -0.532764      5.392229
  H     -15.239349     -1.010353      7.662176
  H     -13.754585     -0.800536      9.653462
  H     -11.378162     -0.109321      9.352405
  H     -10.493558      0.352280      7.080126
  H      -9.133350      0.527288      4.201445
  H      -7.491842     -1.193682      3.499910
  H      -4.440431     -7.256019      7.068033
  H      -2.749580     -7.540858      7.554962
  H      -3.835542     -6.646747      8.627943
  H      -4.049801     -4.799922      7.112786
  H      -2.013435     -3.719919      7.339399
  H      -2.116648     -4.861409      8.691623
  H      -0.669747     -7.088200      8.461931
  H       1.447100     -8.016730      7.599811
  H       3.307346     -6.535484      4.690829
  H       2.988724     -8.059141      5.529508
  H       4.889591     -8.808189      6.625771
  H       6.904136     -8.412218      8.023894
  H       7.474965     -6.101320      8.765474
  H       6.005709     -4.197529      8.106122
  H       3.991073     -4.601259      6.718565
  H       1.902472     -4.609234      5.014591
  H      -0.219835     -3.673912      5.883653
  N      -4.435684     -2.976769      5.208376
  N      -4.707791     -1.935605      5.959964
  H      -5.175183     -1.152024      5.498277
  H      -5.030986     -2.133416      6.909762
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663104769784
  N      -3.197986     -3.610640      2.637409
  C      -2.852908     -4.437683      1.476900
  C      -2.600517     -5.855952      1.936063
  N      -3.639250     -6.246597      2.921688
  C      -4.931510     -6.583372      2.271419
  C      -6.062867     -6.346419      3.255959
  N      -5.885522     -5.039944      3.898532
  Mo     -4.056645     -4.396227      4.225232
  N      -3.075420     -5.568015      5.460241
  C      -2.301829     -6.684292      4.903083
  C      -3.145156     -7.327424      3.815385
  H      -2.056971     -7.427419      5.672006
  H      -1.337096     -6.330264      4.503770
  H      -4.017673     -7.813307      4.272574
  H      -2.588141     -8.081056      3.233294
  H      -7.019168     -6.389530      2.711023
  H      -6.095691     -7.150510      4.014010
  H      -5.053020     -5.909407      1.412841
  H      -4.917996     -7.622302      1.901048
  H      -1.942829     -4.060387      0.987441
  H      -3.661613     -4.398766      0.724255
  H      -1.629234     -5.898111      2.445827
  H      -2.578632     -6.565484      1.091747
  C      -3.292626     -1.667659      1.032975
  C      -3.004440     -2.149114      2.454880
  C      -1.604043     -1.713298      2.965171
  C      -0.429761     -2.397107      2.317523
  C       0.032137     -3.628078      2.808943
  C       1.111465     -4.282589      2.222944
  C       1.787795     -3.721267      1.130520
  C       2.985624     -4.421547      0.525179
  C       3.966211     -4.952493      1.550546
  C       4.498882     -4.103037      2.533199
  C       5.407042     -4.582723      3.476673
  C       5.801348     -5.924161      3.455382
  C       5.275919     -6.779040      2.486088
  C       4.362753     -6.294936      1.543542
  C       1.332203     -2.491944      0.638970
  C       0.238964     -1.841824      1.218864
  C      -7.987906     -5.233475      5.230923
  C      -7.127634     -4.366778      4.310308
  C      -7.911654     -3.844899      3.077618
  C      -8.930779     -2.803713      3.455742
  C     -10.281250     -3.128627      3.649903
  C     -11.203166     -2.160940      4.044705
  C     -10.808990     -0.831830      4.254733
  C     -11.813917      0.211308      4.694576
  C     -12.367836     -0.060053      6.077897
  C     -13.701796     -0.443891      6.259117
  C     -14.203121     -0.711273      7.536295
  C     -13.373040     -0.596188      8.652223
  C     -12.039043     -0.212149      8.482936
  C     -11.542489      0.050880      7.206510
  C      -9.462223     -0.504565      4.056854
  C      -8.538353     -1.475088      3.664869
  C      -3.572659     -6.810194      7.575920
  C      -3.200170     -5.471663      6.932230
  C      -1.973921     -4.787522      7.601514
  C      -0.629418     -5.328909      7.197766
  C      -0.122110     -6.542604      7.688984
  C       1.075224     -7.067491      7.203301
  C       1.813543     -6.397398      6.216655
  C       3.100674     -6.974407      5.677968
  C       4.305540     -6.731758      6.566507
  C       5.147217     -7.789916      6.928875
  C       6.286600     -7.566452      7.707033
  C       6.598933     -6.275298      8.135040
  C       5.761980     -5.211745      7.783018
  C       4.625417     -5.439936      7.007769
  C       1.334803     -5.161802      5.764967
  C       0.137383     -4.637109      6.252488
  H      -4.288161     -1.991819      0.698147
  H      -2.547504     -2.021615      0.308160
  H      -3.272583     -0.569102      1.017077
  H      -3.728241     -1.654594      3.116156
  H      -1.529868     -0.623219      2.825279
  H      -1.582581     -1.906101      4.049322
  H      -0.462253     -4.073613      3.673300
  H       1.459079     -5.230741      2.639514
  H       3.500673     -3.720703     -0.151698
  H       2.643582     -5.259964     -0.104276
  H       4.191130     -3.054891      2.558612
  H       5.808221     -3.911128      4.237673
  H       6.501513     -6.300584      4.202439
  H       5.571452     -7.829692      2.465434
  H       3.952431     -6.969909      0.788201
  H       1.852994     -2.026189     -0.201235
  H      -0.082170     -0.874391      0.825296
  H      -7.409652     -5.557165      6.108196
  H      -8.856381     -4.658804      5.580312
  H      -8.365603     -6.127060      4.713247
  H      -6.817222     -3.478650      4.877378
  H      -7.177300     -3.409587      2.381782
  H      -8.403588     -4.683859      2.561031
  H     -10.614549     -4.155994      3.483737
  H     -12.248608     -2.440656      4.194686
  H     -11.332805      1.201458      4.675194
  H     -12.647428      0.246984      3.975994
  H     -14.357578     -0.528885      5.389169
  H     -15.246895     -1.006268      7.658213
  H     -13.763113     -0.800289      9.650639
  H     -11.385235     -0.113216      9.351594
  H     -10.498276      0.348172      7.080215
  H      -9.136861      0.528620      4.201417
  H      -7.494284     -1.191682      3.500716
  H      -4.443489     -7.251726      7.070127
  H      -2.752710     -7.539536      7.555339
  H      -3.835907     -6.643646      8.629552
  H      -4.049122     -4.796579      7.113487
  H      -2.012581     -3.718807      7.340194
  H      -2.115894     -4.860671      8.692025
  H      -0.670015     -7.088681      8.460076
  H       1.446501     -8.016901      7.596963
  H       3.303874     -6.537133      4.686647
  H       2.987831     -8.058965      5.529059
  H       4.908684     -8.801903      6.592219
  H       6.930317     -8.404782      7.979678
  H       7.487873     -6.097502      8.742352
  H       5.998015     -4.198883      8.114949
  H       3.976558     -4.603812      6.738377
  H       1.902211     -4.607386      5.014440
  H      -0.219299     -3.672100      5.885034
  N      -4.435359     -2.974960      5.207651
  N      -4.707008     -1.933958      5.959546
  H      -5.173256     -1.149660      5.497834
  H      -5.031164     -2.131861      6.909037
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663105532230
  N      -3.196651     -3.609576      2.636858
  C      -2.851663     -4.436225      1.476034
  C      -2.600141     -5.854793      1.934709
  N      -3.639613     -6.245362      2.919562
  C      -4.931570     -6.581446      2.268360
  C      -6.063501     -6.344467      3.252226
  N      -5.886010     -5.038475      3.895690
  Mo     -4.057106     -4.395381      4.223586
  N      -3.077141     -5.567998      5.458851
  C      -2.303565     -6.684315      4.901625
  C      -3.146449     -7.326698      3.813138
  H      -2.059449     -7.427854      5.670385
  H      -1.338434     -6.330423      4.503149
  H      -4.019414     -7.812418      4.269647
  H      -2.589399     -8.080330      3.231077
  H      -7.019457     -6.386832      2.706616
  H      -6.097203     -7.148996      4.009791
  H      -5.052295     -5.907172      1.409907
  H      -4.918168     -7.620278      1.897722
  H      -1.941280     -4.059185      0.986956
  H      -3.660159     -4.396545      0.723203
  H      -1.629172     -5.897476      2.445057
  H      -2.578015     -6.563992      1.090116
  C      -3.288241     -1.665633      1.033516
  C      -3.001280     -2.148156      2.455309
  C      -1.600602     -1.714262      2.966598
  C      -0.426794     -2.399693      2.319748
  C       0.033131     -3.631125      2.811919
  C       1.111605     -4.287594      2.226533
  C       1.789075     -3.727809      1.134043
  C       2.985542     -4.430653      0.529085
  C       3.966571     -4.960554      1.554599
  C       4.499498     -4.110140      2.536274
  C       5.408628     -4.588640      3.479403
  C       5.803575     -5.929885      3.458870
  C       5.277775     -6.785752      2.490637
  C       4.363714     -6.302810      1.548346
  C       1.335634     -2.497908      0.641917
  C       0.243215     -1.845821      1.221166
  C      -7.989024     -5.233077      5.226887
  C      -7.128107     -4.365399      4.307843
  C      -7.911273     -3.841416      3.075519
  C      -8.930917     -2.801192      3.454882
  C     -10.281259     -3.126800      3.648650
  C     -11.203489     -2.159888      4.044621
  C     -10.809783     -0.830909      4.256322
  C     -11.815080      0.211244      4.697576
  C     -12.367484     -0.061176      6.081317
  C     -13.701564     -0.444028      6.263738
  C     -14.201623     -0.712153      7.541256
  C     -13.370125     -0.598835      8.656305
  C     -12.035981     -0.215846      8.485811
  C     -11.540690      0.047924      7.209049
  C      -9.463119     -0.502945      4.058893
  C      -8.538940     -1.472683      3.665698
  C      -3.578023     -6.811667      7.572761
  C      -3.203379     -5.472928      6.930752
  C      -1.977268     -4.790605      7.602109
  C      -0.632635     -5.331515      7.198160
  C      -0.126242     -6.546571      7.686877
  C       1.071543     -7.070530      7.201179
  C       1.811102     -6.398112      6.217058
  C       3.099012     -6.973607      5.678825
  C       4.304650     -6.724712      6.564691
  C       5.152293     -7.779070      6.924488
  C       6.292844     -7.550549      7.699348
  C       6.600495     -6.257995      8.126687
  C       5.757593     -5.198348      7.777331
  C       4.619783     -5.431602      7.005307
  C       1.332926     -5.161440      5.767641
  C       0.135142     -4.637704      6.255139
  H      -4.283735     -1.989127      0.697916
  H      -2.542878     -2.019586      0.308939
  H      -3.267635     -0.567079      1.018269
  H      -3.724806     -1.653096      3.116491
  H      -1.524936     -0.624254      2.826974
  H      -1.580133     -1.907358      4.050718
  H      -0.462424     -4.075372      3.676265
  H       1.457419     -5.236253      2.643513
  H       3.500774     -3.731934     -0.149849
  H       2.641890     -5.270041     -0.098185
  H       4.191264     -3.062115      2.561055
  H       5.809926     -3.916277      4.239652
  H       6.504258     -6.305467      4.205873
  H       5.573704     -7.836308      2.470705
  H       3.953184     -6.978668      0.793902
  H       1.857436     -2.033393     -0.198349
  H      -0.076291     -0.878057      0.827085
  H      -7.411233     -5.558127      6.103960
  H      -8.857448     -4.658602      5.576717
  H      -8.366770     -6.125851      4.707864
  H      -6.817579     -3.478157      4.876242
  H      -7.176397     -3.404444      2.381261
  H      -8.402386     -4.679477      2.556705
  H     -10.614246     -4.154072      3.481267
  H     -12.248844     -2.440131      4.194261
  H     -11.334762      1.201789      4.678192
  H     -12.649330      0.246579      3.979841
  H     -14.358386     -0.527684      5.394443
  H     -15.245502     -1.006389      7.664137
  H     -13.759195     -0.803542      9.654992
  H     -11.381055     -0.118345      9.353791
  H     -10.496350      0.344362      7.081775
  H      -9.138055      0.530156      4.204754
  H      -7.494929     -1.188766      3.502023
  H      -4.448996     -7.251503      7.065736
  H      -2.758995     -7.542056      7.551931
  H      -3.841790     -6.645965      8.626385
  H      -4.051832     -4.797113      7.111722
  H      -2.015302     -3.721347      7.342906
  H      -2.119856     -4.865777      8.692402
  H      -0.675311     -7.094524      8.455809
  H       1.442217     -8.021017      7.592806
  H       3.299860     -6.539486      4.685558
  H       2.988965     -8.059008      5.534173
  H       4.917408     -8.792115      6.588446
  H       6.941140     -8.385983      7.970042
  H       7.490358     -6.076189      8.731458
  H       5.989817     -4.184441      8.108773
  H       3.966386     -4.598314      6.738147
  H       1.901089     -4.605593      5.018765
  H      -0.221132     -3.671804      5.889566
  N      -4.435924     -2.974530      5.206534
  N      -4.707513     -1.934004      5.959140
  H      -5.172260     -1.148750      5.497563
  H      -5.033408     -2.132587      6.907887
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655521-1t47/orca E -6512.663105954383
  N      -3.195966     -3.609094      2.636606
  C      -2.850806     -4.436372      1.476298
  C      -2.599481     -5.854666      1.935911
  N      -3.639136     -6.244453      2.920870
  C      -4.930933     -6.580922      2.269673
  C      -6.063038     -6.343575      3.253208
  N      -5.885851     -5.037253      3.895995
  Mo     -4.057007     -4.393722      4.223608
  N      -3.077176     -5.565302      5.460059
  C      -2.303482     -6.681937      4.903502
  C      -3.146132     -7.325076      3.815318
  H      -2.059502     -7.425045      5.672747
  H      -1.338249     -6.328273      4.505058
  H      -4.019078     -7.810657      4.272009
  H      -2.588866     -8.079041      3.233874
  H      -7.018965     -6.386409      2.707568
  H      -6.096674     -7.147752      4.011174
  H      -5.051573     -5.906957      1.410949
  H      -4.917390     -7.619894      1.899437
  H      -1.940314     -4.059640      0.987193
  H      -3.659156     -4.397052      0.723293
  H      -1.628538     -5.897134      2.446423
  H      -2.577325     -6.564452      1.091804
  C      -3.286761     -1.665954      1.032200
  C      -3.000225     -2.147748      2.454294
  C      -1.599563     -1.713844      2.965687
  C      -0.425763     -2.399813      2.319307
  C       0.034001     -3.630961      2.812438
  C       1.112365     -4.288048      2.227511
  C       1.789833     -3.729148      1.134580
  C       2.986113     -4.432698      0.530086
  C       3.967425     -4.961163      1.556018
  C       4.498585     -4.109857      2.537861
  C       5.408033     -4.586878      3.481400
  C       5.805236     -5.927445      3.461107
  C       5.281214     -6.784189      2.492682
  C       4.366721     -6.302761      1.550017
  C       1.336582     -2.499516      0.641559
  C       0.244297     -1.846825      1.220339
  C      -7.988919     -5.231688      5.226970
  C      -7.128083     -4.364185      4.307738
  C      -7.911199     -3.840725      3.075129
  C      -8.931581     -2.801203      3.454573
  C     -10.281749     -3.127424      3.648160
  C     -11.204447     -2.160956      4.044195
  C     -10.811415     -0.831853      4.256189
  C     -11.817252      0.209722      4.697586
  C     -12.369452     -0.063263      6.081296
  C     -13.703498     -0.446250      6.263722
  C     -14.203388     -0.714867      7.541197
  C     -13.371755     -0.601917      8.656178
  C     -12.037649     -0.218811      8.485682
  C     -11.542517      0.045451      7.208966
  C      -9.464864     -0.503241      4.058945
  C      -8.540252     -1.472504      3.665656
  C      -3.579104     -6.807681      7.574410
  C      -3.203475     -5.469545      6.931830
  C      -1.976968     -4.787661      7.603099
  C      -0.632604     -5.329039      7.198802
  C      -0.127117     -6.544754      7.686905
  C       1.070189     -7.069423      7.200763
  C       1.810110     -6.396971      6.216893
  C       3.097043     -6.973553      5.677476
  C       4.303802     -6.726927      6.562297
  C       5.150247     -7.782852      6.920429
  C       6.292056     -7.556616      7.694036
  C       6.602215     -6.264766      8.121806
  C       5.760595     -5.203626      7.774076
  C       4.621465     -5.434603      7.003223
  C       1.332934     -5.159599      5.768397
  C       0.135619     -4.635171      6.256198
  H      -4.282212     -1.989595      0.696595
  H      -2.541262     -2.020304      0.307945
  H      -3.266105     -0.567407      1.016393
  H      -3.723829     -1.652198      3.115050
  H      -1.523688     -0.623905      2.825649
  H      -1.579258     -1.906471      4.049898
  H      -0.461724     -4.074281      3.677173
  H       1.458159     -5.236465      2.645147
  H       3.500956     -3.734818     -0.150004
  H       2.642296     -5.272881     -0.096027
  H       4.188658     -3.062322      2.562504
  H       5.807837     -3.913784      4.241795
  H       6.506053     -6.301967      4.208525
  H       5.578813     -7.834276      2.472914
  H       3.957521     -6.979295      0.795436
  H       1.858470     -2.035728     -0.199058
  H      -0.075050     -0.879297      0.825534
  H      -7.411251     -5.556491      6.104218
  H      -8.857483     -4.657288      5.576567
  H      -8.366472     -6.124670      4.708167
  H      -6.817718     -3.476599      4.875690
  H      -7.176417     -3.403021      2.381211
  H      -8.401480     -4.678974      2.555848
  H     -10.614359     -4.154799      3.480605
  H     -12.249684     -2.441758      4.193656
  H     -11.337461      1.200530      4.678316
  H     -12.651555      0.244722      3.979887
  H     -14.360358     -0.529620      5.394421
  H     -15.247235     -1.009216      7.664126
  H     -13.760699     -0.807019      9.654840
  H     -11.382631     -0.121619      9.353635
  H     -10.498201      0.341964      7.081615
  H      -9.140225      0.529975      4.204994
  H      -7.496339     -1.188103      3.502116
  H      -4.450709     -7.246951      7.067987
  H      -2.760765     -7.538862      7.553466
  H      -3.842126     -6.641323      8.628118
  H      -4.051550     -4.793119      7.112411
  H      -2.014632     -3.718319      7.344197
  H      -2.119385     -4.862967      8.693412
  H      -0.676741     -7.092589      8.455513
  H       1.440182     -8.020482      7.591659
  H       3.297538     -6.539172      4.684202
  H       2.985445     -8.058752      5.532371
  H       4.913352     -8.795320      6.584052
  H       6.939385     -8.393220      7.963447
  H       7.493071     -6.084659      8.725635
  H       5.994772     -4.190245      8.105766
  H       3.969206     -4.600013      6.737266
  H       1.901581     -4.604050      5.019680
  H      -0.220099     -3.668823      5.891147
  N      -4.436203     -2.972525      5.205873
  N      -4.707953     -1.931542      5.957883
  H      -5.171983     -1.146312      5.495608
  H      -5.034858     -2.129744      6.906340
