126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.452002597975
  N      -3.482649     -3.499769      2.186671
  C      -3.045443     -4.359944      1.109315
  C      -2.673534     -5.739887      1.660110
  N      -3.601817     -6.133627      2.712781
  C      -4.869961     -6.599507      2.161272
  C      -5.987176     -6.410364      3.188429
  N      -5.835099     -5.116962      3.815526
  Mo     -4.012280     -4.411469      3.844027
  N      -2.751740     -5.214846      5.128152
  C      -2.085424     -6.392415      4.615717
  C      -3.013825     -7.106550      3.626797
  H      -1.812055     -7.102546      5.407470
  H      -1.145020     -6.125342      4.103197
  H      -3.830775     -7.550305      4.201936
  H      -2.483260     -7.903644      3.081947
  H      -6.949502     -6.506451      2.664244
  H      -5.952582     -7.224567      3.937772
  H      -5.101117     -5.965150      1.301650
  H      -4.802466     -7.646807      1.826932
  H      -2.160647     -3.961457      0.591019
  H      -3.839009     -4.466908      0.342473
  H      -1.682586     -5.662049      2.110210
  H      -2.638213     -6.488899      0.852964
  C      -3.588777     -1.651123      0.482101
  C      -3.382080     -2.087839      1.940397
  C      -2.046902     -1.480238      2.498197
  C      -0.832248     -2.206823      2.026076
  C      -0.422909     -3.357226      2.693461
  C       0.673762     -4.074535      2.251593
  C       1.400543     -3.657071      1.144600
  C       2.621383     -4.409818      0.679808
  C       3.863374     -3.601001      0.953789
  C       4.635764     -3.094018     -0.082074
  C       5.761536     -2.332418      0.183082
  C       6.127351     -2.065691      1.490856
  C       5.361970     -2.565903      2.531867
  C       4.238855     -3.326589      2.264158
  C       1.000905     -2.499393      0.487578
  C      -0.100705     -1.785662      0.920385
  C      -7.881049     -5.410842      5.216226
  C      -7.055997     -4.523559      4.270211
  C      -7.944535     -4.028702      3.083699
  C      -8.882548     -2.952014      3.522356
  C     -10.209579     -3.223231      3.837953
  C     -11.051104     -2.223766      4.288363
  C     -10.592306     -0.920610      4.439993
  C     -11.521457      0.154802      4.943539
  C     -12.048509     -0.194452      6.310795
  C     -13.396275     -0.451914      6.520950
  C     -13.863243     -0.789736      7.780295
  C     -12.985095     -0.876632      8.846466
  C     -11.637528     -0.623957      8.646394
  C     -11.174139     -0.286447      7.388096
  C      -9.268490     -0.645633      4.124606
  C      -8.428932     -1.645925      3.670683
  C      -3.179797     -6.045047      7.429151
  C      -2.581394     -4.949409      6.526728
  C      -1.125307     -4.573013      6.967178
  C      -0.104441     -5.668060      6.951615
  C      -0.037567     -6.613875      7.971330
  C       0.901968     -7.626739      7.942592
  C       1.819703     -7.719957      6.903503
  C       2.850420     -8.820004      6.898489
  C       3.805182     -8.647055      8.051447
  C       3.844407     -9.558136      9.097985
  C       4.713271     -9.376320     10.160949
  C       5.553535     -8.277091     10.190977
  C       5.519921     -7.360647      9.152299
  C       4.651522     -7.544595      8.092213
  C       1.783666     -6.754877      5.906567
  C       0.839204     -5.745496      5.933639
  H      -4.501271     -2.093031      0.086477
  H      -2.754515     -1.948745     -0.147786
  H      -3.685298     -0.568136      0.435205
  H      -4.184695     -1.611785      2.526126
  H      -2.001085     -0.426786      2.215531
  H      -2.096526     -1.557405      3.587430
  H      -0.995772     -3.690118      3.552372
  H       0.973871     -4.975566      2.771105
  H       2.545871     -4.612416     -0.391251
  H       2.683491     -5.365274      1.206781
  H       4.357844     -3.298353     -1.107178
  H       6.354073     -1.946274     -0.634342
  H       7.005487     -1.471378      1.698834
  H       5.642263     -2.361902      3.555662
  H       3.641349     -3.710397      3.078964
  H       1.562497     -2.154582     -0.369965
  H      -0.394568     -0.887203      0.394698
  H      -7.251541     -5.758478      6.033575
  H      -8.710012     -4.840915      5.630335
  H      -8.282389     -6.277554      4.695377
  H      -6.764322     -3.628181      4.833485
  H      -7.261000     -3.644557      2.320554
  H      -8.503918     -4.867399      2.665855
  H     -10.589767     -4.229241      3.724549
  H     -12.079721     -2.455152      4.528490
  H     -10.985173      1.105827      4.989753
  H     -12.357381      0.269239      4.248449
  H     -14.089714     -0.385532      5.693506
  H     -14.915854     -0.985963      7.928455
  H     -13.348556     -1.140112      9.829358
  H     -10.946478     -0.691112      9.474725
  H     -10.121845     -0.093848      7.233583
  H      -8.891974      0.363175      4.228634
  H      -7.403791     -1.414394      3.413954
  H      -4.204796     -6.234291      7.111850
  H      -2.620083     -6.974485      7.363323
  H      -3.188222     -5.718881      8.467108
  H      -3.169506     -4.038990      6.716483
  H      -0.794778     -3.766615      6.307152
  H      -1.199458     -4.175136      7.982892
  H      -0.721889     -6.551673      8.805052
  H       0.932892     -8.351947      8.744218
  H       3.405217     -8.795545      5.957320
  H       2.353073     -9.789777      6.978660
  H       3.192969    -10.421448      9.081739
  H       4.733510    -10.095446     10.967701
  H       6.232612     -8.134461     11.019201
  H       6.173244     -6.499765      9.169646
  H       4.624863     -6.825818      7.285323
  H       2.505039     -6.792207      5.100818
  H       0.834586     -4.995961      5.154984
  N      -4.429977     -2.663268      4.986927
  H      -4.932646     -2.867118      5.849557
  H      -5.002453     -1.989038      4.480916
  H      -3.586699     -2.163205      5.264743
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.474483553916
  N      -3.474880     -3.499601      2.198508
  C      -3.037376     -4.349200      1.089919
  C      -2.688112     -5.745155      1.603918
  N      -3.650374     -6.162392      2.646932
  C      -4.937904     -6.602912      2.062658
  C      -6.057798     -6.422790      3.086395
  N      -5.896073     -5.130785      3.753133
  Mo     -4.062790     -4.438750      3.829537
  N      -2.822721     -5.298337      5.107171
  C      -2.150722     -6.484672      4.567449
  C      -3.073711     -7.175064      3.559816
  H      -1.891534     -7.212983      5.349194
  H      -1.198712     -6.216962      4.075415
  H      -3.903554     -7.630222      4.116973
  H      -2.545596     -7.965051      2.998749
  H      -7.018460     -6.493663      2.551052
  H      -6.045112     -7.254688      3.816914
  H      -5.152422     -5.947053      1.208309
  H      -4.876636     -7.644114      1.703695
  H      -2.138367     -3.951940      0.594048
  H      -3.821423     -4.417562      0.309478
  H      -1.694174     -5.696136      2.067624
  H      -2.653104     -6.476264      0.778608
  C      -3.535768     -1.607415      0.540826
  C      -3.338891     -2.062769      1.993460
  C      -1.992435     -1.488950      2.574570
  C      -0.766425     -2.219447      2.105408
  C      -0.339721     -3.370948      2.779397
  C       0.748268     -4.105926      2.316747
  C       1.460945     -3.701235      1.186413
  C       2.666750     -4.478466      0.704670
  C       3.950245     -3.710209      0.949985
  C       4.721383     -3.232315     -0.112429
  C       5.888312     -2.505401      0.123759
  C       6.298497     -2.246886      1.429636
  C       5.535878     -2.720277      2.497884
  C       4.371379     -3.444372      2.258471
  C       1.057602     -2.532329      0.531356
  C      -0.039350     -1.803944      0.982768
  C      -7.953152     -5.420039      5.148446
  C      -7.125309     -4.515571      4.222737
  C      -7.998024     -3.970259      3.045464
  C      -8.937390     -2.892181      3.505851
  C     -10.277919     -3.163558      3.803517
  C     -11.122142     -2.166107      4.280861
  C     -10.655711     -0.861403      4.475466
  C     -11.584550      0.211474      5.006394
  C     -12.138597     -0.149503      6.369077
  C     -13.501565     -0.392855      6.556399
  C     -13.997711     -0.744496      7.811992
  C     -13.133472     -0.857143      8.898596
  C     -11.770421     -0.615955      8.722529
  C     -11.278809     -0.266586      7.467884
  C      -9.319584     -0.585097      4.173423
  C      -8.475422     -1.584863      3.695374
  C      -3.277478     -6.179460      7.392895
  C      -2.673952     -5.053308      6.534029
  C      -1.233578     -4.645217      6.998485
  C      -0.153724     -5.694279      6.968872
  C      -0.048848     -6.673596      7.966561
  C       0.952894     -7.638129      7.923079
  C       1.895803     -7.652096      6.889057
  C       2.997408     -8.691476      6.869961
  C       3.950095     -8.507077      8.033966
  C       4.039191     -9.455297      9.056287
  C       4.904592     -9.263397     10.133529
  C       5.693323     -8.117180     10.200880
  C       5.611865     -7.164236      9.184939
  C       4.746301     -7.358264      8.112349
  C       1.815888     -6.656147      5.912673
  C       0.812431     -5.691707      5.958103
  H      -4.463290     -2.025533      0.128044
  H      -2.698735     -1.913318     -0.097819
  H      -3.609187     -0.514077      0.510161
  H      -4.139346     -1.574662      2.578127
  H      -1.936074     -0.425901      2.303489
  H      -2.047926     -1.566860      3.670802
  H      -0.890891     -3.696475      3.663720
  H       1.056080     -5.013186      2.840660
  H       2.567383     -4.687714     -0.369720
  H       2.706271     -5.441775      1.233813
  H       4.407982     -3.433102     -1.138648
  H       6.479617     -2.140805     -0.716868
  H       7.210701     -1.679722      1.615833
  H       5.851569     -2.523303      3.523057
  H       3.774796     -3.806801      3.097952
  H       1.612518     -2.190211     -0.343787
  H      -0.340146     -0.899185      0.451518
  H      -7.326563     -5.796545      5.968407
  H      -8.786441     -4.850721      5.576197
  H      -8.364688     -6.278113      4.602180
  H      -6.831312     -3.633406      4.813533
  H      -7.304023     -3.569918      2.291033
  H      -8.564170     -4.796437      2.593917
  H     -10.666550     -4.172921      3.656387
  H     -12.162531     -2.401790      4.510514
  H     -11.037477      1.163016      5.071716
  H     -12.417625      0.354030      4.302802
  H     -14.185506     -0.304357      5.710259
  H     -15.064573     -0.929998      7.941028
  H     -13.519987     -1.130310      9.880714
  H     -11.088070     -0.700837      9.569199
  H     -10.211097     -0.083430      7.332913
  H      -8.936595      0.428219      4.308027
  H      -7.437111     -1.347168      3.448695
  H      -4.304591     -6.375628      7.056334
  H      -2.702608     -7.109008      7.313282
  H      -3.303744     -5.881029      8.448021
  H      -3.277230     -4.154057      6.745019
  H      -0.924377     -3.800498      6.365047
  H      -1.339113     -4.271292      8.028025
  H      -0.752110     -6.672764      8.800170
  H       1.016253     -8.386940      8.714450
  H       3.553666     -8.611679      5.924939
  H       2.556004     -9.697242      6.917105
  H       3.427137    -10.358012      9.008874
  H       4.963120    -10.014049     10.922482
  H       6.371623     -7.966467     11.040938
  H       6.227275     -6.264996      9.230112
  H       4.682142     -6.607542      7.322492
  H       2.556705     -6.628770      5.111025
  H       0.779686     -4.910014      5.197837
  N      -4.483805     -2.680446      5.033183
  H      -5.004885     -2.898462      5.890672
  H      -5.046050     -1.979403      4.535811
  H      -3.633423     -2.192565      5.338920
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.476462330226
  N      -3.453661     -3.469110      2.247920
  C      -3.006038     -4.334557      1.119215
  C      -2.668235     -5.737450      1.628115
  N      -3.657875     -6.159550      2.682788
  C      -4.965989     -6.606943      2.077189
  C      -6.093306     -6.423142      3.098773
  N      -5.930463     -5.109204      3.784117
  Mo     -4.088984     -4.389024      3.897882
  N      -2.842140     -5.292535      5.169844
  C      -2.154220     -6.502984      4.623082
  C      -3.073651     -7.197601      3.609602
  H      -1.899308     -7.230466      5.408517
  H      -1.197099     -6.232226      4.142798
  H      -3.909879     -7.657829      4.158133
  H      -2.546022     -7.984994      3.043695
  H      -7.052352     -6.488719      2.557382
  H      -6.091490     -7.253880      3.829616
  H      -5.169261     -5.949861      1.217704
  H      -4.899286     -7.647421      1.716148
  H      -2.097664     -3.942199      0.635357
  H      -3.782879     -4.386058      0.332072
  H      -1.675747     -5.699585      2.102665
  H      -2.631663     -6.470461      0.804188
  C      -3.477120     -1.582815      0.570999
  C      -3.286002     -2.014433      2.029560
  C      -1.930331     -1.468574      2.610448
  C      -0.708519     -2.224990      2.150357
  C      -0.288016     -3.382962      2.830453
  C       0.794931     -4.138068      2.365953
  C       1.513531     -3.748533      1.226296
  C       2.711517     -4.547165      0.749068
  C       4.021740     -3.811686      0.980563
  C       4.801441     -3.363706     -0.096837
  C       5.996988     -2.665002      0.124023
  C       6.427530     -2.405696      1.430095
  C       5.656384     -2.849897      2.514010
  C       4.463841     -3.545091      2.289221
  C       1.118267     -2.572473      0.564678
  C       0.025727     -1.825620      1.017636
  C      -8.005918     -5.409944      5.162787
  C      -7.186924     -4.490287      4.248350
  C      -8.040621     -3.942029      3.062111
  C      -9.001634     -2.869501      3.508151
  C     -10.351482     -3.154748      3.780217
  C     -11.218636     -2.162384      4.245671
  C     -10.768634     -0.846726      4.453361
  C     -11.718333      0.220619      4.968294
  C     -12.310048     -0.127904      6.323121
  C     -13.683812     -0.371704      6.474512
  C     -14.219778     -0.712694      7.724756
  C     -13.384300     -0.813662      8.842756
  C     -12.009892     -0.571326      8.703162
  C     -11.479639     -0.233249      7.453920
  C      -9.423335     -0.556675      4.176315
  C      -8.555103     -1.552234      3.710699
  C      -3.289824     -6.209542      7.452329
  C      -2.689313     -5.064462      6.622342
  C      -1.251607     -4.653010      7.072369
  C      -0.151843     -5.685359      7.001158
  C      -0.008404     -6.697001      7.970927
  C       1.017839     -7.642071      7.879928
  C       1.947112     -7.606060      6.824060
  C       3.075226     -8.619225      6.751384
  C       4.062791     -8.462528      7.896167
  C       4.198357     -9.452555      8.881745
  C       5.097097     -9.288236      9.945653
  C       5.873552     -8.127421     10.035709
  C       5.746207     -7.132268      9.055757
  C       4.847528     -7.299487      7.997566
  C       1.825511     -6.579226      5.875372
  C       0.798184     -5.633547      5.969358
  H      -4.416890     -1.987114      0.158905
  H      -2.644175     -1.915541     -0.068647
  H      -3.527140     -0.484042      0.522915
  H      -4.078679     -1.499814      2.603880
  H      -1.854875     -0.404956      2.329457
  H      -1.987090     -1.528935      3.711742
  H      -0.835617     -3.702538      3.724016
  H       1.096434     -5.049534      2.896317
  H       2.605813     -4.765399     -0.326676
  H       2.729808     -5.511426      1.285356
  H       4.471022     -3.566604     -1.122775
  H       6.593942     -2.323970     -0.728677
  H       7.361414     -1.861276      1.604737
  H       5.987576     -2.652705      3.539464
  H       3.861389     -3.883943      3.141654
  H       1.677266     -2.237952     -0.317061
  H      -0.266620     -0.915886      0.479858
  H      -7.383089     -5.785659      5.992636
  H      -8.855783     -4.853253      5.587004
  H      -8.403941     -6.275085      4.606978
  H      -6.911846     -3.605588      4.848507
  H      -7.337579     -3.531448      2.316819
  H      -8.593127     -4.773672      2.593446
  H     -10.728482     -4.172413      3.621822
  H     -12.265506     -2.411168      4.455526
  H     -11.175882      1.178855      5.038046
  H     -12.538915      0.359038      4.243751
  H     -14.344372     -0.291390      5.602770
  H     -15.294683     -0.898350      7.824195
  H     -13.801087     -1.077861      9.820329
  H     -11.349518     -0.646084      9.574280
  H     -10.402995     -0.049415      7.348835
  H      -9.053236      0.465482      4.320627
  H      -7.509708     -1.299491      3.483300
  H      -4.323079     -6.403587      7.118717
  H      -2.712422     -7.141619      7.350751
  H      -3.310750     -5.937010      8.519873
  H      -3.291014     -4.169451      6.860403
  H      -0.959333     -3.786992      6.453156
  H      -1.350951     -4.298037      8.113780
  H      -0.699837     -6.736513      8.820621
  H       1.112446     -8.414962      8.651870
  H       3.604450     -8.496601      5.791209
  H       2.656651     -9.639560      6.773483
  H       3.595758    -10.366538      8.814587
  H       5.190934    -10.071989     10.705176
  H       6.577549     -7.997949     10.864445
  H       6.351745     -6.221457      9.118026
  H       4.748357     -6.515122      7.236942
  H       2.553975     -6.511946      5.057936
  H       0.734735     -4.825888      5.230917
  N      -4.525640     -2.584912      5.135817
  H      -5.056656     -2.799133      5.993650
  H      -5.084431     -1.873815      4.639088
  H      -3.675110     -2.095204      5.453568
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.479938422595
  N      -3.436860     -3.468757      2.327761
  C      -3.003526     -4.322542      1.199416
  C      -2.693346     -5.729113      1.696202
  N      -3.696216     -6.149894      2.724055
  C      -4.991538     -6.574721      2.100014
  C      -6.127554     -6.391482      3.102407
  N      -5.966065     -5.091318      3.789463
  Mo     -4.126031     -4.391925      3.945945
  N      -2.911854     -5.323707      5.218220
  C      -2.225287     -6.517618      4.665624
  C      -3.135722     -7.193596      3.642320
  H      -1.982078     -7.251188      5.447904
  H      -1.263577     -6.241250      4.201068
  H      -3.982278     -7.655112      4.170756
  H      -2.607242     -7.973488      3.069139
  H      -7.079400     -6.442271      2.548701
  H      -6.143754     -7.223045      3.830475
  H      -5.169509     -5.911166      1.241715
  H      -4.924407     -7.612724      1.735212
  H      -2.084232     -3.938134      0.731589
  H      -3.775664     -4.347224      0.407939
  H      -1.710673     -5.716013      2.187464
  H      -2.658922     -6.454634      0.866917
  C      -3.388689     -1.552520      0.698885
  C      -3.216174     -2.021889      2.147005
  C      -1.847450     -1.550083      2.749122
  C      -0.648064     -2.331787      2.281840
  C      -0.270515     -3.507851      2.949695
  C       0.790392     -4.289537      2.487645
  C       1.529886     -3.909899      1.359745
  C       2.712224     -4.732236      0.888780
  C       4.037119     -4.041783      1.157522
  C       4.846599     -3.595145      0.104709
  C       6.057273     -2.940413      0.360007
  C       6.473675     -2.725290      1.676262
  C       5.673106     -3.169364      2.735732
  C       4.465112     -3.819795      2.476659
  C       1.176018     -2.716651      0.708860
  C       0.104244     -1.943117      1.160164
  C      -8.049475     -5.376020      5.144267
  C      -7.214872     -4.461992      4.241147
  C      -8.046717     -3.903661      3.048097
  C      -9.016434     -2.838569      3.487630
  C     -10.366254     -3.130891      3.740786
  C     -11.241428     -2.147282      4.202658
  C     -10.800436     -0.832874      4.422334
  C     -11.759582      0.226722      4.929112
  C     -12.363214     -0.125207      6.275274
  C     -13.734910     -0.377163      6.410712
  C     -14.282290     -0.718892      7.653087
  C     -13.460638     -0.811594      8.779278
  C     -12.088653     -0.559964      8.655795
  C     -11.546788     -0.222089      7.414144
  C      -9.455535     -0.535498      4.162535
  C      -8.578604     -1.522892      3.703237
  C      -3.322714     -6.295547      7.478832
  C      -2.774009     -5.113638      6.668422
  C      -1.353539     -4.650853      7.112247
  C      -0.205354     -5.616369      6.954349
  C       0.001962     -6.684796      7.844953
  C       1.071612     -7.565073      7.675406
  C       1.978082     -7.409409      6.613723
  C       3.156717     -8.350167      6.459670
  C       4.159908     -8.206470      7.589492
  C       4.371732     -9.242334      8.509085
  C       5.285090     -9.092538      9.559417
  C       6.000420     -7.900744      9.701405
  C       5.797447     -6.860048      8.786866
  C       4.883849     -7.012783      7.742396
  C       1.787471     -6.331507      5.739238
  C       0.719140     -5.448025      5.913141
  H      -4.341914     -1.907776      0.278508
  H      -2.570875     -1.902201      0.052224
  H      -3.393484     -0.453264      0.674043
  H      -3.990743     -1.495269      2.733064
  H      -1.731850     -0.482623      2.503269
  H      -1.914752     -1.637871      3.846507
  H      -0.828804     -3.816128      3.838655
  H       1.061239     -5.210216      3.015121
  H       2.620962     -4.927948     -0.191307
  H       2.693756     -5.706767      1.403134
  H       4.527627     -3.764834     -0.928353
  H       6.677158     -2.599998     -0.473425
  H       7.419209     -2.215982      1.877738
  H       5.993376     -3.007501      3.768346
  H       3.839925     -4.157812      3.309585
  H       1.755361     -2.386507     -0.158507
  H      -0.152421     -1.018310      0.634622
  H      -7.442363     -5.752919      5.982103
  H      -8.902565     -4.816730      5.554543
  H      -8.444063     -6.238230      4.585200
  H      -6.932892     -3.583265      4.845426
  H      -7.334615     -3.487163      2.317062
  H      -8.589925     -4.729748      2.562260
  H     -10.736006     -4.146876      3.571211
  H     -12.286958     -2.401960      4.399980
  H     -11.224576      1.187240      5.003395
  H     -12.572353      0.363782      4.197497
  H     -14.384215     -0.301713      5.533009
  H     -15.354904     -0.910510      7.740061
  H     -13.886276     -1.075360      9.750559
  H     -11.439899     -0.625967      9.533370
  H     -10.472811     -0.030812      7.321824
  H      -9.093511      0.486030      4.314320
  H      -7.535196     -1.263352      3.487582
  H      -4.348886     -6.523564      7.152013
  H      -2.711143     -7.200887      7.356813
  H      -3.343339     -6.045867      8.550322
  H      -3.411690     -4.247694      6.918184
  H      -1.122132     -3.737512      6.539885
  H      -1.445367     -4.358196      8.172285
  H      -0.672387     -6.819781      8.695608
  H       1.219684     -8.379458      8.391044
  H       3.654350     -8.144015      5.498434
  H       2.797223     -9.391135      6.427558
  H       3.818264    -10.180198      8.399742
  H       5.438877     -9.911779     10.266593
  H       6.715687     -7.782561     10.519053
  H       6.355589     -5.925670      8.889213
  H       4.725290     -6.193576      7.033877
  H       2.496224     -6.172229      4.920160
  H       0.605050     -4.597509      5.233648
  N      -4.564597     -2.591475      5.197668
  H      -5.107137     -2.809546      6.043379
  H      -5.108891     -1.873831      4.701176
  H      -3.716087     -2.114888      5.529723
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.480977556501
  N      -3.393884     -3.438160      2.198332
  C      -2.989350     -4.303785      1.088848
  C      -2.677303     -5.694801      1.607816
  N      -3.667119     -6.096228      2.637610
  C      -4.956746     -6.517601      2.034525
  C      -6.074267     -6.328505      3.043438
  N      -5.907905     -5.032771      3.701984
  Mo     -4.078065     -4.323020      3.829568
  N      -2.857768     -5.241723      5.091360
  C      -2.192564     -6.438571      4.560987
  C      -3.113547     -7.118171      3.563645
  H      -1.949693     -7.153227      5.358927
  H      -1.232447     -6.175786      4.088823
  H      -3.961917     -7.566183      4.096678
  H      -2.597190     -7.904836      2.990454
  H      -7.035395     -6.383531      2.508123
  H      -6.077945     -7.147052      3.784873
  H      -5.131371     -5.866237      1.168972
  H      -4.887021     -7.559879      1.685162
  H      -2.078197     -3.924326      0.602746
  H      -3.776811     -4.336282      0.314490
  H      -1.695327     -5.684780      2.094029
  H      -2.657332     -6.437285      0.794053
  C      -3.409582     -1.540996      0.552636
  C      -3.199006     -1.995921      1.998988
  C      -1.836416     -1.509416      2.572881
  C      -0.645047     -2.289613      2.099303
  C      -0.260179     -3.451021      2.776217
  C       0.803019     -4.228875      2.322095
  C       1.531145     -3.861383      1.186348
  C       2.722627     -4.671962      0.728817
  C       4.035657     -3.972632      1.011133
  C       4.849506     -3.518071     -0.030347
  C       6.050335     -2.858127      0.237728
  C       6.452494     -2.646151      1.555354
  C       5.647400     -3.098100      2.603491
  C       4.448840     -3.753168      2.331723
  C       1.162715     -2.685339      0.520209
  C       0.090664     -1.916055      0.965395
  C      -7.928400     -5.319579      5.125639
  C      -7.136318     -4.406862      4.187290
  C      -8.009181     -3.864878      3.023282
  C      -8.997669     -2.837462      3.500449
  C     -10.322602     -3.180328      3.799910
  C     -11.210530     -2.237874      4.309403
  C     -10.808730     -0.914685      4.529640
  C     -11.779821      0.099532      5.092039
  C     -12.306514     -0.288182      6.456463
  C     -13.656521     -0.595595      6.649242
  C     -14.132536     -0.968957      7.907689
  C     -13.260384     -1.037732      8.992775
  C     -11.909783     -0.730336      8.811965
  C     -11.438894     -0.361641      7.554249
  C      -9.490427     -0.565872      4.219409
  C      -8.599601     -1.512735      3.714684
  C      -3.299076     -6.113783      7.381241
  C      -2.720133     -4.980293      6.529166
  C      -1.297905     -4.541598      6.982285
  C      -0.194199     -5.565445      6.927408
  C      -0.103283     -6.598958      7.871296
  C       0.916592     -7.543597      7.806323
  C       1.887171     -7.492037      6.797606
  C       3.012233     -8.501752      6.757332
  C       3.967299     -8.350588      7.922155
  C       4.071696     -9.339787      8.904239
  C       4.943492     -9.185604      9.983858
  C       5.724796     -8.036512     10.092617
  C       5.629677     -7.042905      9.115416
  C       4.756613     -7.199357      8.041841
  C       1.811371     -6.451084      5.868061
  C       0.792636     -5.501842      5.937935
  H      -4.364644     -1.909571      0.158202
  H      -2.605362     -1.881534     -0.110317
  H      -3.428142     -0.444169      0.517242
  H      -3.970968     -1.483168      2.597312
  H      -1.727180     -0.443635      2.322632
  H      -1.891643     -1.583039      3.669858
  H      -0.808479     -3.748430      3.671395
  H       1.088795     -5.129490      2.868282
  H       2.645830     -4.872006     -0.349672
  H       2.708162     -5.645816      1.240198
  H       4.541597     -3.686463     -1.063182
  H       6.673415     -2.511816     -0.586301
  H       7.389888     -2.133258      1.766685
  H       5.956667     -2.939111      3.636210
  H       3.819923     -4.095531      3.155089
  H       1.735324     -2.360878     -0.349520
  H      -0.171962     -1.000989      0.432946
  H      -7.293743     -5.677035      5.946561
  H      -8.776199     -4.770560      5.554255
  H      -8.328870     -6.191189      4.591651
  H      -6.833061     -3.524405      4.773198
  H      -7.333389     -3.424791      2.275311
  H      -8.541399     -4.699677      2.544609
  H     -10.660452     -4.203958      3.632851
  H     -12.233278     -2.532959      4.546856
  H     -11.280569      1.077921      5.150775
  H     -12.628618      0.216739      4.401865
  H     -14.344189     -0.538033      5.804435
  H     -15.188428     -1.203445      8.039422
  H     -13.630081     -1.325622      9.976134
  H     -11.223033     -0.775613      9.656900
  H     -10.382307     -0.127080      7.417188
  H      -9.161279      0.463244      4.369798
  H      -7.579808     -1.212494      3.462969
  H      -4.327178     -6.330413      7.064352
  H      -2.711645     -7.036028      7.303340
  H      -3.314436     -5.822697      8.439648
  H      -3.344919     -4.092909      6.728501
  H      -1.010771     -3.670000      6.375582
  H      -1.408998     -4.188402      8.020164
  H      -0.832541     -6.656870      8.679667
  H       0.974478     -8.326422      8.563702
  H       3.563296     -8.384427      5.812488
  H       2.597038     -9.520151      6.763705
  H       3.467237    -10.243971      8.819803
  H       5.013656     -9.967987     10.738963
  H       6.407640     -7.915351     10.932566
  H       6.240643     -6.143789      9.190999
  H       4.682928     -6.417549      7.284563
  H       2.571713     -6.372953      5.088685
  H       0.770530     -4.685884      5.217171
  N      -4.499206     -2.488321      5.063396
  H      -5.029790     -2.691606      5.915205
  H      -5.044977     -1.781792      4.561880
  H      -3.647062     -2.013092      5.374146
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.482087530228
  N      -3.369758     -3.439509      2.253658
  C      -2.967502     -4.303602      1.137844
  C      -2.675899     -5.701629      1.651623
  N      -3.684546     -6.099400      2.670540
  C      -4.974953     -6.505705      2.048446
  C      -6.104329     -6.309347      3.045160
  N      -5.930420     -5.015049      3.711924
  Mo     -4.094722     -4.323708      3.868251
  N      -2.899588     -5.262998      5.139702
  C      -2.233663     -6.464521      4.613228
  C      -3.148720     -7.133143      3.600439
  H      -2.005792     -7.184766      5.412043
  H      -1.264008     -6.207575      4.154513
  H      -4.006872     -7.578110      4.121545
  H      -2.632204     -7.922586      3.029075
  H      -7.060300     -6.353299      2.498030
  H      -6.125296     -7.132202      3.782869
  H      -5.133103     -5.848042      1.183523
  H      -4.911699     -7.547441      1.692768
  H      -2.047988     -3.932343      0.659592
  H      -3.750149     -4.322090      0.356892
  H      -1.698017     -5.704145      2.148392
  H      -2.653304     -6.440643      0.833402
  C      -3.348590     -1.526869      0.625367
  C      -3.147801     -1.996071      2.068769
  C      -1.775862     -1.538982      2.649960
  C      -0.593809     -2.331822      2.169587
  C      -0.230970     -3.509705      2.833323
  C       0.818297     -4.302966      2.370729
  C       1.556754     -3.934258      1.240896
  C       2.732796     -4.763289      0.774880
  C       4.061316     -4.104398      1.086401
  C       4.896305     -3.643726      0.062837
  C       6.112475     -3.021750      0.357825
  C       6.508716     -2.853817      1.684804
  C       5.682175     -3.311413      2.715258
  C       4.468700     -3.928998      2.416685
  C       1.212226     -2.741335      0.589065
  C       0.152518     -1.956907      1.041686
  C      -7.964591     -5.281560      5.127979
  C      -7.157114     -4.376100      4.194515
  C      -8.016159     -3.820947      3.025625
  C      -9.015163     -2.800341      3.498990
  C     -10.345793     -3.148471      3.771805
  C     -11.245483     -2.211335      4.273817
  C     -10.849713     -0.888618      4.515024
  C     -11.833351      0.119617      5.068584
  C     -12.385178     -0.279957      6.420579
  C     -13.738593     -0.594656      6.584636
  C     -14.238394     -0.979255      7.831812
  C     -13.386894     -1.052646      8.934347
  C     -12.032945     -0.738934      8.782209
  C     -11.538369     -0.358633      7.535679
  C      -9.524955     -0.535238      4.233628
  C      -8.622890     -1.476398      3.734584
  C      -3.351347     -6.154002      7.421784
  C      -2.776570     -5.008743      6.581731
  C      -1.359450     -4.553448      7.036527
  C      -0.229122     -5.545155      6.929983
  C      -0.084506     -6.605266      7.839659
  C       0.963099     -7.515924      7.721506
  C       1.909480     -7.401896      6.693133
  C       3.065048     -8.373623      6.595096
  C       4.049609     -8.220205      7.736136
  C       4.214655     -9.230307      8.690057
  C       5.113661     -9.074569      9.748604
  C       5.861166     -7.902475      9.864680
  C       5.704637     -6.887360      8.916193
  C       4.805104     -7.045853      7.863352
  C       1.781101     -6.333163      5.799926
  C       0.734570     -5.418505      5.922381
  H      -4.312560     -1.872379      0.228165
  H      -2.551375     -1.880779     -0.041180
  H      -3.343233     -0.428758      0.596725
  H      -3.912067     -1.474323      2.670166
  H      -1.649150     -0.470885      2.413786
  H      -1.833021     -1.625452      3.746886
  H      -0.790075     -3.811608      3.721799
  H       1.081855     -5.219955      2.903346
  H       2.661822     -4.935718     -0.309600
  H       2.688711     -5.749356      1.262669
  H       4.592610     -3.777768     -0.977726
  H       6.752151     -2.670141     -0.452973
  H       7.458269     -2.370284      1.917204
  H       5.986657     -3.186567      3.755537
  H       3.823307     -4.276392      3.227065
  H       1.791856     -2.417622     -0.277998
  H      -0.093375     -1.030438      0.518226
  H      -7.338603     -5.643889      5.955154
  H      -8.812368     -4.725847      5.550312
  H      -8.368392     -6.151472      4.591330
  H      -6.846559     -3.497780      4.783749
  H      -7.329853     -3.369374      2.292919
  H      -8.538926     -4.651328      2.527017
  H     -10.679772     -4.171794      3.586678
  H     -12.273699     -2.510381      4.487935
  H     -11.336787      1.099276      5.144137
  H     -12.670284      0.241372      4.363444
  H     -14.410284     -0.533804      5.725524
  H     -15.297036     -1.219294      7.940963
  H     -13.775204     -1.349732      9.909300
  H     -11.361847     -0.788356      9.641206
  H     -10.478684     -0.119016      7.421174
  H      -9.199703      0.493958      4.401070
  H      -7.597641     -1.171471      3.505009
  H      -4.379377     -6.372734      7.101700
  H      -2.759438     -7.073786      7.335112
  H      -3.369363     -5.874183      8.484360
  H      -3.412259     -4.129827      6.783665
  H      -1.100791     -3.656964      6.452046
  H      -1.464019     -4.232021      8.086294
  H      -0.791256     -6.709923      8.664620
  H       1.062304     -8.321164      8.452647
  H       3.584121     -8.214701      5.637295
  H       2.683015     -9.405877      6.586982
  H       3.636114    -10.152372      8.599590
  H       5.231140     -9.873753     10.481956
  H       6.565112     -7.779664     10.688644
  H       6.288743     -5.969427      8.997827
  H       4.683569     -6.246979      7.128322
  H       2.521292     -6.206730      5.005882
  H       0.671149     -4.580211      5.227020
  N      -4.511941     -2.481518      5.107545
  H      -5.047980     -2.683545      5.958407
  H      -5.052441     -1.770078      4.603439
  H      -3.656174     -2.011434      5.422220
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.482492369223
  N      -3.319387     -3.440562      2.257421
  C      -2.934818     -4.316905      1.143633
  C      -2.677093     -5.717981      1.666380
  N      -3.705929     -6.090005      2.678538
  C      -4.999096     -6.475180      2.043507
  C      -6.135215     -6.254045      3.027814
  N      -5.941695     -4.958415      3.687719
  Mo     -4.097817     -4.294655      3.861466
  N      -2.934716     -5.251272      5.146879
  C      -2.281514     -6.468777      4.640502
  C      -3.197678     -7.128563      3.622087
  H      -2.074576     -7.185356      5.448985
  H      -1.300759     -6.233787      4.191968
  H      -4.068996     -7.556952      4.135743
  H      -2.690190     -7.930847      3.059334
  H      -7.088102     -6.285513      2.473547
  H      -6.176395     -7.073276      3.769593
  H      -5.134995     -5.818395      1.173814
  H      -4.950328     -7.519470      1.691023
  H      -2.006903     -3.967400      0.664438
  H      -3.716827     -4.321796      0.361152
  H      -1.703610     -5.738971      2.172029
  H      -2.661555     -6.463098      0.852714
  C      -3.262906     -1.535024      0.624100
  C      -3.068689     -1.999814      2.069640
  C      -1.688699     -1.565391      2.650256
  C      -0.516187     -2.377660      2.176365
  C      -0.169373     -3.554143      2.852670
  C       0.870200     -4.366665      2.400386
  C       1.616132     -4.018259      1.268425
  C       2.783463     -4.866300      0.815315
  C       4.119547     -4.242501      1.167325
  C       4.986098     -3.781161      0.169750
  C       6.209963     -3.192331      0.501599
  C       6.582267     -3.058293      1.839947
  C       5.723843     -3.516001      2.844755
  C       4.502973     -4.100812      2.509395
  C       1.288403     -2.826594      0.604074
  C       0.237956     -2.022910      1.046620
  C      -7.961738     -5.193067      5.132383
  C      -7.155457     -4.301012      4.184805
  C      -8.019213     -3.738844      3.023685
  C      -9.040020     -2.744953      3.509061
  C     -10.366797     -3.121643      3.765910
  C     -11.286655     -2.209990      4.279643
  C     -10.915698     -0.885008      4.550345
  C     -11.920014      0.093969      5.119598
  C     -12.467539     -0.341076      6.462786
  C     -13.813992     -0.692628      6.615176
  C     -14.309691     -1.111431      7.853627
  C     -13.461070     -1.182770      8.959269
  C     -12.114103     -0.832934      8.818839
  C     -11.623548     -0.418375      7.580908
  C      -9.594921     -0.503285      4.284980
  C      -8.672756     -1.418845      3.773200
  C      -3.401998     -6.115248      7.438124
  C      -2.825392     -4.978287      6.588216
  C      -1.412824     -4.510875      7.042184
  C      -0.271779     -5.487366      6.909665
  C      -0.111120     -6.568361      7.792805
  C       0.945109     -7.465727      7.645727
  C       1.884115     -7.317471      6.613904
  C       3.049393     -8.274119      6.485137
  C       4.057985     -8.113429      7.604580
  C       4.254606     -9.124992      8.552027
  C       5.176254     -8.963381      9.590850
  C       5.915011     -7.783784      9.693570
  C       5.726754     -6.767020      8.751779
  C       4.804732     -6.931430      7.718598
  C       1.739677     -6.227674      5.748133
  C       0.684949     -5.325945      5.899770
  H      -4.237311     -1.859669      0.232915
  H      -2.477328     -1.913350     -0.044082
  H      -3.230141     -0.437101      0.586361
  H      -3.823923     -1.462963      2.669072
  H      -1.543470     -0.499165      2.413686
  H      -1.748560     -1.647210      3.748061
  H      -0.735358     -3.841426      3.742046
  H       1.118631     -5.283492      2.942351
  H       2.733628     -5.021119     -0.273358
  H       2.706736     -5.859254      1.286065
  H       4.700734     -3.889010     -0.879741
  H       6.874376     -2.839765     -0.289595
  H       7.537868     -2.600514      2.101176
  H       6.009272     -3.417103      3.893935
  H       3.832707     -4.448193      3.300388
  H       1.872774     -2.519929     -0.266880
  H       0.004696     -1.098525      0.512339
  H      -7.330404     -5.554140      5.956990
  H      -8.802822     -4.629733      5.558944
  H      -8.377081     -6.064783      4.606096
  H      -6.824458     -3.424737      4.766236
  H      -7.336787     -3.260862      2.303409
  H      -8.523421     -4.568545      2.504009
  H     -10.681773     -4.147559      3.558646
  H     -12.311473     -2.531659      4.480459
  H     -11.442839      1.082204      5.213548
  H     -12.757995      0.213066      4.414462
  H     -14.483310     -0.633909      5.753178
  H     -15.363108     -1.380001      7.953442
  H     -13.846198     -1.506682      9.927701
  H     -11.445184     -0.880982      9.680510
  H     -10.568830     -0.150691      7.475771
  H      -9.288425      0.528358      4.475831
  H      -7.650546     -1.090938      3.558798
  H      -4.431916     -6.334445      7.122311
  H      -2.813056     -7.038455      7.359222
  H      -3.417378     -5.827406      8.499269
  H      -3.467831     -4.100785      6.773533
  H      -1.169154     -3.603476      6.467123
  H      -1.511582     -4.202555      8.096968
  H      -0.811649     -6.700881      8.620128
  H       1.055808     -8.288825      8.356218
  H       3.544920     -8.104662      5.516103
  H       2.680861     -9.311742      6.480050
  H       3.682401    -10.052742      8.471560
  H       5.318087     -9.763945     10.319407
  H       6.636683     -7.656242     10.502272
  H       6.303742     -5.842921      8.823195
  H       4.658945     -6.131003      6.988567
  H       2.473097     -6.074687      4.951442
  H       0.610166     -4.471254      5.224362
  N      -4.488299     -2.419201      5.087252
  H      -5.021976     -2.604334      5.944131
  H      -5.022642     -1.707940      4.575256
  H      -3.622735     -1.957414      5.389360
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.482840146005
  N      -3.278916     -3.409459      2.246096
  C      -2.903293     -4.284458      1.127537
  C      -2.658938     -5.689003      1.647909
  N      -3.696897     -6.054743      2.655571
  C      -4.991544     -6.428632      2.013273
  C      -6.129984     -6.203838      2.994843
  N      -5.927293     -4.911466      3.658847
  Mo     -4.081527     -4.256015      3.840794
  N      -2.930147     -5.226517      5.124510
  C      -2.282764     -6.449414      4.623678
  C      -3.199709     -7.100348      3.599579
  H      -2.085634     -7.167596      5.433486
  H      -1.296896     -6.223143      4.181190
  H      -4.075990     -7.524577      4.108473
  H      -2.696760     -7.905161      3.036046
  H      -7.082085     -6.228042      2.438520
  H      -6.178212     -7.026317      3.733036
  H      -5.119457     -5.767014      1.145809
  H      -4.948341     -7.471395      1.655065
  H      -1.973255     -3.941030      0.647854
  H      -3.686039     -4.280830      0.345546
  H      -1.687521     -5.718970      2.157955
  H      -2.645231     -6.433346      0.833369
  C      -3.227611     -1.495090      0.621966
  C      -3.021783     -1.967978      2.063179
  C      -1.631964     -1.550656      2.630541
  C      -0.475196     -2.372174      2.132851
  C      -0.142272     -3.566591      2.785196
  C       0.881590     -4.387337      2.311319
  C       1.625196     -4.029982      1.180186
  C       2.778516     -4.886042      0.706313
  C       4.124361     -4.310214      1.103020
  C       5.014051     -3.824117      0.137508
  C       6.247441     -3.280336      0.510064
  C       6.606410     -3.216863      1.857629
  C       5.724932     -3.699669      2.830719
  C       4.494650     -4.239411      2.454811
  C       1.309134     -2.822985      0.537589
  C       0.274120     -2.010714      1.001772
  C      -7.924447     -5.144052      5.138270
  C      -7.132727     -4.252416      4.178114
  C      -8.010888     -3.687425      3.029772
  C      -9.048659     -2.718146      3.529980
  C     -10.370639     -3.118757      3.777756
  C     -11.305842     -2.228344      4.301951
  C     -10.955792     -0.901398      4.593036
  C     -11.976433      0.053789      5.174193
  C     -12.516199     -0.407448      6.512150
  C     -13.854951     -0.791502      6.658146
  C     -14.343257     -1.235510      7.891162
  C     -13.494935     -1.299775      8.997946
  C     -12.155744     -0.917566      8.864012
  C     -11.672447     -0.477940      7.631379
  C      -9.639949     -0.496126      4.337035
  C      -8.702484     -1.390361      3.814361
  C      -3.424748     -6.077439      7.415308
  C      -2.831267     -4.947952      6.566969
  C      -1.419379     -4.489510      7.032697
  C      -0.284820     -5.476641      6.916691
  C      -0.143407     -6.556222      7.805787
  C       0.909063     -7.461354      7.676302
  C       1.863694     -7.322844      6.656971
  C       3.027315     -8.284407      6.550377
  C       4.038028     -8.095798      7.664259
  C       4.230647     -9.080612      8.640945
  C       5.153541     -8.892889      9.674787
  C       5.897709     -7.713717      9.743129
  C       5.713555     -6.723644      8.772054
  C       4.790218     -6.913978      7.743918
  C       1.737941     -6.234982      5.785472
  C       0.687041     -5.325322      5.919581
  H      -4.212063     -1.804747      0.242550
  H      -2.456382     -1.883089     -0.058038
  H      -3.179159     -0.397386      0.586083
  H      -3.767275     -1.429810      2.673453
  H      -1.477532     -0.483241      2.404477
  H      -1.679311     -1.643382      3.728469
  H      -0.708423     -3.862639      3.671621
  H       1.118755     -5.317639      2.835542
  H       2.740946     -4.993123     -0.388714
  H       2.672142     -5.896610      1.132516
  H       4.739014     -3.877071     -0.919372
  H       6.929840     -2.907614     -0.256800
  H       7.569591     -2.794554      2.150605
  H       5.999781     -3.656041      3.886922
  H       3.806704     -4.606675      3.221876
  H       1.889862     -2.511405     -0.334619
  H       0.049670     -1.074669      0.483350
  H      -7.279717     -5.504555      5.953426
  H      -8.760004     -4.582328      5.577981
  H      -8.347381     -6.016975      4.619015
  H      -6.788746     -3.377324      4.754063
  H      -7.337883     -3.185783      2.316149
  H      -8.499679     -4.517662      2.495786
  H     -10.669925     -4.146521      3.554473
  H     -12.326668     -2.568508      4.494735
  H     -11.516019      1.049059      5.279875
  H     -12.816839      0.167644      4.470651
  H     -14.524022     -0.738462      5.795029
  H     -15.390885     -1.529145      7.985869
  H     -13.874378     -1.643143      9.962388
  H     -11.487114     -0.959980      9.726753
  H     -10.623445     -0.185010      7.531514
  H      -9.349340      0.537618      4.543318
  H      -7.684512     -1.043303      3.608114
  H      -4.457220     -6.283571      7.097404
  H      -2.848121     -7.009061      7.338312
  H      -3.438896     -5.789818      8.476957
  H      -3.470860     -4.066289      6.741098
  H      -1.162327     -3.586867      6.455292
  H      -1.524616     -4.174096      8.085008
  H      -0.854513     -6.680379      8.625856
  H       1.004516     -8.282628      8.391779
  H       3.521878     -8.140577      5.576409
  H       2.657597     -9.321592      6.572277
  H       3.653692    -10.007873      8.587481
  H       5.292049     -9.672866     10.426586
  H       6.620492     -7.565851     10.547948
  H       6.294706     -5.799966      8.816662
  H       4.647816     -6.133873      6.990857
  H       2.483777     -6.088798      4.998637
  H       0.629017     -4.472140      5.240102
  N      -4.456666     -2.365564      5.070543
  H      -4.982938     -2.546355      5.933117
  H      -4.992665     -1.654587      4.559618
  H      -3.584973     -1.907796      5.361524
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.483000498347
  N      -3.256954     -3.417452      2.189954
  C      -2.897647     -4.304573      1.076406
  C      -2.669704     -5.707505      1.608360
  N      -3.710867     -6.051135      2.620083
  C      -5.008294     -6.419319      1.981143
  C      -6.144269     -6.177255      2.961382
  N      -5.928408     -4.882389      3.612909
  Mo     -4.079014     -4.236645      3.787376
  N      -2.936443     -5.207854      5.075883
  C      -2.299476     -6.440741      4.590420
  C      -3.222721     -7.092816      3.572471
  H      -2.109153     -7.151875      5.407653
  H      -1.311280     -6.228563      4.146590
  H      -4.101948     -7.505055      4.085803
  H      -2.727996     -7.906729      3.015221
  H      -7.097281     -6.198921      2.406779
  H      -6.197957     -6.993783      3.705838
  H      -5.130693     -5.762978      1.109086
  H      -4.973889     -7.464587      1.630187
  H      -1.966911     -3.975846      0.588506
  H      -3.684423     -4.298715      0.298646
  H      -1.698680     -5.744175      2.117825
  H      -2.665454     -6.459708      0.801325
  C      -3.208223     -1.521129      0.543764
  C      -3.000420     -1.978094      1.989744
  C      -1.612208     -1.551502      2.552997
  C      -0.452595     -2.376434      2.067808
  C      -0.116900     -3.561053      2.735879
  C       0.914021     -4.381603      2.277884
  C       1.662928     -4.032400      1.147845
  C       2.827215     -4.884355      0.694639
  C       4.160938     -4.323568      1.150222
  C       5.082561     -3.816568      0.226700
  C       6.304386     -3.286591      0.652220
  C       6.619869     -3.257995      2.011545
  C       5.706331     -3.761826      2.943036
  C       4.487735     -4.287826      2.514260
  C       1.342888     -2.836106      0.488734
  C       0.300592     -2.024443      0.936934
  C      -7.885591     -5.105612      5.145781
  C      -7.120678     -4.220684      4.158903
  C      -8.026785     -3.664535      3.028984
  C      -9.069658     -2.710873      3.547613
  C     -10.383042     -3.127482      3.812583
  C     -11.320369     -2.249686      4.353261
  C     -10.981322     -0.919925      4.643967
  C     -12.003656      0.020517      5.245353
  C     -12.511027     -0.451765      6.591896
  C     -13.838354     -0.864563      6.759896
  C     -14.296103     -1.319900      8.000099
  C     -13.428267     -1.366703      9.092221
  C     -12.100427     -0.955514      8.936346
  C     -11.647497     -0.504748      7.696501
  C      -9.674587     -0.498735      4.370197
  C      -8.734961     -1.380353      3.831189
  C      -3.452006     -6.022334      7.375488
  C      -2.842742     -4.910207      6.515451
  C      -1.430504     -4.458816      6.986915
  C      -0.305190     -5.458419      6.890547
  C      -0.185968     -6.532921      7.788472
  C       0.856263     -7.451658      7.676013
  C       1.823628     -7.331247      6.666888
  C       2.977371     -8.306128      6.581084
  C       3.995741     -8.092721      7.683605
  C       4.175224     -9.043844      8.695107
  C       5.103679     -8.833316      9.719043
  C       5.866871     -7.664916      9.742385
  C       5.696197     -6.708582      8.736195
  C       4.767098     -6.921441      7.717986
  C       1.720536     -6.247863      5.787344
  C       0.678962     -5.325380      5.903641
  H      -4.195279     -1.831022      0.172118
  H      -2.441813     -1.922048     -0.133547
  H      -3.154285     -0.424484      0.493097
  H      -3.746333     -1.435096      2.594393
  H      -1.458456     -0.486679      2.315787
  H      -1.661758     -1.631571      3.651660
  H      -0.686504     -3.849450      3.621794
  H       1.152923     -5.304036      2.814107
  H       2.826994     -4.967033     -0.402750
  H       2.702611     -5.903321      1.094761
  H       4.841761     -3.842062     -0.839158
  H       7.011893     -2.897243     -0.082480
  H       7.573985     -2.846797      2.345796
  H       5.947012     -3.745939      4.008016
  H       3.774850     -4.671310      3.249312
  H       1.925945     -2.532125     -0.384202
  H       0.074132     -1.096312      0.406025
  H      -7.217956     -5.460858      5.944359
  H      -8.708899     -4.542121      5.605054
  H      -8.322374     -5.982023      4.644525
  H      -6.760070     -3.341547      4.718085
  H      -7.372049     -3.150980      2.307013
  H      -8.510384     -4.499770      2.498674
  H     -10.673647     -4.157797      3.591232
  H     -12.333865     -2.601984      4.560295
  H     -11.554856      1.021390      5.344752
  H     -12.858587      0.124158      4.558287
  H     -14.522574     -0.825174      5.908418
  H     -15.335185     -1.635791      8.112021
  H     -13.783872     -1.718660     10.062252
  H     -11.416843     -0.984147      9.787418
  H     -10.607193     -0.189359      7.579537
  H      -9.392566      0.537195      4.575583
  H      -7.724514     -1.021041      3.612148
  H      -4.486489     -6.218325      7.058517
  H      -2.888476     -6.962399      7.310257
  H      -3.463890     -5.722803      8.433559
  H      -3.477357     -4.021918      6.671737
  H      -1.160354     -3.565260      6.401813
  H      -1.539771     -4.131181      8.034834
  H      -0.906883     -6.643396      8.601298
  H       0.933253     -8.269567      8.396977
  H       3.467585     -8.196539      5.600754
  H       2.598348     -9.338267      6.637067
  H       3.583071     -9.962434      8.677177
  H       5.231743     -9.587115     10.498398
  H       6.594079     -7.499464     10.539285
  H       6.292107     -5.793717      8.745547
  H       4.635515     -6.167265      6.937509
  H       2.475570     -6.116029      5.007332
  H       0.638305     -4.477372      5.217512
  N      -4.428051     -2.318211      4.998857
  H      -4.941132     -2.482856      5.871903
  H      -4.967377     -1.613592      4.483884
  H      -3.548303     -1.863163      5.267071
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.483045636720
  N      -3.238031     -3.386451      2.161140
  C      -2.876719     -4.275839      1.051369
  C      -2.653455     -5.677218      1.588300
  N      -3.699532     -6.015852      2.595129
  C      -4.991455     -6.388749      1.950046
  C      -6.133365     -6.146456      2.922909
  N      -5.923031     -4.851043      3.571313
  Mo     -4.077116     -4.198188      3.752273
  N      -2.939191     -5.163412      5.047316
  C      -2.296679     -6.394962      4.570298
  C      -3.214263     -7.053430      3.551670
  H      -2.107666     -7.102019      5.390842
  H      -1.307884     -6.181501      4.129325
  H      -4.094074     -7.465728      4.063778
  H      -2.715599     -7.867753      2.999227
  H      -7.082911     -6.171752      2.362868
  H      -6.189463     -6.961540      3.668616
  H      -5.110550     -5.734268      1.076232
  H      -4.952953     -7.434302      1.601649
  H      -1.943479     -3.950015      0.566743
  H      -3.659952     -4.270599      0.270369
  H      -1.685619     -5.711909      2.103960
  H      -2.645153     -6.432111      0.784378
  C      -3.172745     -1.491937      0.512860
  C      -2.971521     -1.949849      1.959491
  C      -1.580216     -1.538778      2.524693
  C      -0.431260     -2.380462      2.044388
  C      -0.125330     -3.574688      2.708957
  C       0.893594     -4.412318      2.257824
  C       1.661219     -4.071072      1.137893
  C       2.816042     -4.940907      0.694840
  C       4.147356     -4.438923      1.221433
  C       5.113194     -3.916522      0.353708
  C       6.332935     -3.440680      0.843345
  C       6.602431     -3.482752      2.211924
  C       5.644858     -4.003109      3.087966
  C       4.428483     -4.474718      2.595265
  C       1.369461     -2.866895      0.480795
  C       0.337737     -2.037907      0.922074
  C      -7.850870     -5.097894      5.136061
  C      -7.113233     -4.203658      4.137868
  C      -8.043373     -3.655889      3.023887
  C      -9.092093     -2.718374      3.559060
  C     -10.397244     -3.151192      3.836501
  C     -11.338520     -2.286142      4.390089
  C     -11.011793     -0.953672      4.681539
  C     -12.038587     -0.027077      5.296698
  C     -12.521832     -0.508271      6.648811
  C     -13.838252     -0.948182      6.830941
  C     -14.273280     -1.411917      8.075835
  C     -13.393389     -1.439726      9.158606
  C     -12.076455     -1.001014      8.988631
  C     -11.646040     -0.542130      7.744044
  C      -9.713359     -0.516467      4.395739
  C      -8.769777     -1.385269      3.843889
  C      -3.466020     -5.971396      7.347501
  C      -2.856164     -4.860519      6.485989
  C      -1.448697     -4.402811      6.964125
  C      -0.319299     -5.397352      6.864082
  C      -0.204610     -6.482339      7.749121
  C       0.837383     -7.400124      7.630001
  C       1.810452     -7.266821      6.628555
  C       2.964104     -8.241050      6.537502
  C       3.988852     -8.022354      7.633348
  C       4.161088     -8.961937      8.656340
  C       5.093017     -8.747310      9.675758
  C       5.867380     -7.586423      9.682919
  C       5.704468     -6.641855      8.664864
  C       4.771628     -6.858655      7.651150
  C       1.712297     -6.172778      5.762140
  C       0.669556     -5.252654      5.883390
  H      -4.163945     -1.788764      0.142324
  H      -2.412546     -1.905490     -0.163268
  H      -3.103184     -0.396524      0.460033
  H      -3.712307     -1.399219      2.563169
  H      -1.412419     -0.476646      2.286252
  H      -1.633449     -1.618132      3.623037
  H      -0.709901     -3.856361      3.586862
  H       1.107969     -5.341807      2.791680
  H       2.855451     -4.980299     -0.403852
  H       2.647203     -5.970054      1.049559
  H       4.908711     -3.886533     -0.719281
  H       7.074954     -3.038283      0.151399
  H       7.554851     -3.114227      2.596080
  H       5.849290     -4.043185      4.159606
  H       3.681991     -4.871869      3.287766
  H       1.965842     -2.570632     -0.385432
  H       0.133105     -1.104272      0.392535
  H      -7.163800     -5.451151      5.918610
  H      -8.668703     -4.542680      5.614309
  H      -8.291137     -5.975711      4.640663
  H      -6.751374     -3.321194      4.690906
  H      -7.405182     -3.130306      2.295936
  H      -8.520635     -4.496014      2.496169
  H     -10.678250     -4.183875      3.615335
  H     -12.345399     -2.650320      4.606960
  H     -11.601370      0.978978      5.392141
  H     -12.903452      0.065906      4.621025
  H     -14.532047     -0.923213      5.987055
  H     -15.304167     -1.748809      8.198943
  H     -13.731365     -1.797890     10.132332
  H     -11.383767     -1.014452      9.832305
  H     -10.614164     -0.205164      7.616085
  H      -9.441010      0.521722      4.601087
  H      -7.766402     -1.013681      3.614954
  H      -4.498886     -6.169853      7.027569
  H      -2.901187     -6.910688      7.286972
  H      -3.481977     -5.668474      8.404250
  H      -3.495948     -3.974861      6.635518
  H      -1.181564     -3.505110      6.384356
  H      -1.562240     -4.081927      8.013431
  H      -0.930742     -6.604219      8.555308
  H       0.909367     -8.227873      8.339699
  H       3.447838     -8.135822      5.553776
  H       2.585483     -9.272454      6.601895
  H       3.560128     -9.874595      8.651501
  H       5.215331     -9.492102     10.464234
  H       6.597468     -7.417898     10.476121
  H       6.309190     -5.733095      8.661280
  H       4.646483     -6.113322      6.861561
  H       2.470151     -6.032205      4.986774
  H       0.631178     -4.398449      5.205485
  N      -4.429456     -2.267576      4.952512
  H      -4.935074     -2.426494      5.830334
  H      -4.975052     -1.571302      4.433894
  H      -3.549092     -1.808043      5.208737
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.483148393283
  N      -3.228220     -3.405168      2.180155
  C      -2.858766     -4.295086      1.073439
  C      -2.641264     -5.697310      1.611776
  N      -3.694556     -6.033835      2.610790
  C      -4.979544     -6.408796      1.954346
  C      -6.131352     -6.166532      2.915893
  N      -5.927389     -4.872317      3.567450
  Mo     -4.082880     -4.217791      3.763468
  N      -2.955081     -5.181094      5.068854
  C      -2.307278     -6.411395      4.596029
  C      -3.216298     -7.071476      3.569812
  H      -2.124324     -7.118884      5.417231
  H      -1.316164     -6.196030      4.162127
  H      -4.099041     -7.483714      4.076747
  H      -2.712160     -7.885276      3.022287
  H      -7.074219     -6.191174      2.344822
  H      -6.195884     -6.982111      3.660146
  H      -5.092053     -5.753831      1.080062
  H      -4.937884     -7.454013      1.606605
  H      -1.920923     -3.970895      0.596947
  H      -3.635120     -4.289122      0.285884
  H      -1.677575     -5.731312      2.134863
  H      -2.627699     -6.451678      0.808001
  C      -3.166393     -1.512896      0.527944
  C      -2.964397     -1.969477      1.975012
  C      -1.572527     -1.551764      2.536701
  C      -0.418564     -2.377063      2.040058
  C      -0.086280     -3.569619      2.695397
  C       0.938967     -4.389489      2.227313
  C       1.685398     -4.032805      1.097553
  C       2.845717     -4.884175      0.632581
  C       4.174209     -4.387643      1.172114
  C       5.129848     -3.823707      0.319517
  C       6.346945     -3.353048      0.819928
  C       6.624568     -3.442339      2.184395
  C       5.677625     -4.005085      3.045192
  C       4.463774     -4.470900      2.541685
  C       1.366525     -2.831240      0.449628
  C       0.330228     -2.018481      0.909845
  C      -7.851166     -5.136984      5.134493
  C      -7.120531     -4.235331      4.138411
  C      -8.056239     -3.688792      3.028040
  C      -9.095551     -2.742027      3.564214
  C     -10.402779     -3.162776      3.848355
  C     -11.335812     -2.286064      4.397205
  C     -10.998026     -0.954167      4.677212
  C     -12.017350     -0.013258      5.283438
  C     -12.503058     -0.477305      6.640540
  C     -13.820382     -0.912101      6.826172
  C     -14.257978     -1.359144      8.075953
  C     -13.379799     -1.374847      9.160072
  C     -12.062041     -0.940821      8.986537
  C     -11.628991     -0.498729      7.737064
  C      -9.696772     -0.529532      4.386757
  C      -8.761684     -1.409769      3.839430
  C      -3.500001     -6.001761      7.360369
  C      -2.886182     -4.884867      6.508902
  C      -1.484391     -4.425674      7.001015
  C      -0.350441     -5.413745      6.895391
  C      -0.234572     -6.508152      7.767862
  C       0.810012     -7.421567      7.639802
  C       1.784355     -7.273609      6.642148
  C       2.941031     -8.243386      6.542193
  C       3.969343     -8.022440      7.634435
  C       4.134951     -8.954824      8.664683
  C       5.067678     -8.738435      9.682576
  C       5.849717     -7.582986      9.680930
  C       5.693801     -6.645855      8.655302
  C       4.760108     -6.864418      7.642963
  C       1.684189     -6.170707      5.787700
  C       0.638620     -5.255634      5.917134
  H      -4.157287     -1.810904      0.158279
  H      -2.406171     -1.927237     -0.147165
  H      -3.097610     -0.417781      0.474690
  H      -3.705591     -1.418510      2.577905
  H      -1.416814     -0.487196      2.302712
  H      -1.617094     -1.640002      3.634496
  H      -0.653373     -3.861901      3.581229
  H       1.173788     -5.317929      2.753901
  H       2.885688     -4.892028     -0.466385
  H       2.683984     -5.923177      0.959901
  H       4.919534     -3.756312     -0.750327
  H       7.080707     -2.917941      0.139521
  H       7.575039     -3.078290      2.576748
  H       5.888360     -4.083137      4.113300
  H       3.726650     -4.902184      3.222609
  H       1.945165     -2.523602     -0.424297
  H       0.104321     -1.086456      0.386711
  H      -7.158426     -5.495953      5.909062
  H      -8.665253     -4.584703      5.622116
  H      -8.294676     -6.010954      4.635718
  H      -6.762545     -3.352255      4.692980
  H      -7.419710     -3.170429      2.293720
  H      -8.540458     -4.529734      2.508652
  H     -10.692616     -4.194334      3.635063
  H     -12.345249     -2.639664      4.618190
  H     -11.571722      0.989656      5.369290
  H     -12.881702      0.079011      4.607456
  H     -14.513124     -0.895799      5.981547
  H     -15.289520     -1.692012      8.201992
  H     -13.719865     -1.719652     10.137573
  H     -11.370830     -0.944533      9.831163
  H     -10.596731     -0.164996      7.606374
  H      -9.415836      0.507838      4.582846
  H      -7.756435     -1.048137      3.604102
  H      -4.528971     -6.201444      7.029594
  H      -2.931825     -6.938816      7.299887
  H      -3.526611     -5.703012      8.417770
  H      -3.528971     -4.001358      6.658671
  H      -1.218169     -3.521437      6.431493
  H      -1.606177     -4.117101      8.052769
  H      -0.962516     -6.642090      8.570243
  H       0.882758     -8.257607      8.339206
  H       3.419724     -8.134660      5.556738
  H       2.565532     -9.275461      6.608603
  H       3.528232     -9.863338      8.667299
  H       5.184847     -9.477549     10.476782
  H       6.580492     -7.413103     10.472820
  H       6.304642     -5.741585      8.644463
  H       4.640750     -6.124660      6.847595
  H       2.441523     -6.020325      5.014352
  H       0.596061     -4.395925      5.246621
  N      -4.444045     -2.286336      4.956096
  H      -4.950148     -2.442488      5.833712
  H      -4.990507     -1.594224      4.433439
  H      -3.565015     -1.824341      5.210969
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.483211513440
  N      -3.233989     -3.409025      2.154821
  C      -2.864485     -4.302175      1.049221
  C      -2.648634     -5.704496      1.589311
  N      -3.702427     -6.037829      2.589991
  C      -4.987835     -6.412240      1.932383
  C      -6.141043     -6.167232      2.892130
  N      -5.935409     -4.873280      3.545719
  Mo     -4.089009     -4.220302      3.740514
  N      -2.962307     -5.181332      5.049867
  C      -2.316308     -6.414595      4.577763
  C      -3.226036     -7.075292      3.551275
  H      -2.135139     -7.121815      5.399712
  H      -1.324844     -6.201133      4.143625
  H      -4.109730     -7.484696      4.059053
  H      -2.722441     -7.891154      3.006068
  H      -7.082663     -6.189065      2.318355
  H      -6.209445     -6.983007      3.636014
  H      -5.098966     -5.757731      1.057458
  H      -4.947748     -7.458051      1.585890
  H      -1.925757     -3.980295      0.572692
  H      -3.640448     -4.296240      0.261097
  H      -1.684314     -5.738959      2.111211
  H      -2.637234     -6.459510      0.785954
  C      -3.160571     -1.523194      0.495416
  C      -2.966686     -1.974732      1.945374
  C      -1.577353     -1.554904      2.513570
  C      -0.419353     -2.382345      2.029454
  C      -0.089344     -3.570909      2.693935
  C       0.940443     -4.391720      2.237431
  C       1.693497     -4.040616      1.109812
  C       2.857992     -4.892673      0.655650
  C       4.181244     -4.400125      1.211890
  C       5.139674     -3.818107      0.374416
  C       6.351309     -3.349462      0.890069
  C       6.620738     -3.458821      2.254895
  C       5.671057     -4.039851      3.100578
  C       4.462739     -4.503612      2.581760
  C       1.376569     -2.843468      0.452798
  C       0.336308     -2.029223      0.902065
  C      -7.853477     -5.149972      5.118837
  C      -7.128083     -4.241926      4.124404
  C      -8.071148     -3.692841      3.021133
  C      -9.102366     -2.743189      3.567578
  C     -10.408705     -3.160127      3.861445
  C     -11.334633     -2.281203      4.419145
  C     -10.989984     -0.951184      4.699604
  C     -12.001711     -0.007568      5.314767
  C     -12.481780     -0.473404      6.673386
  C     -13.798664     -0.907780      6.864002
  C     -14.231011     -1.357041      8.114985
  C     -13.347915     -1.375432      9.195227
  C     -12.030468     -0.942040      9.016617
  C     -11.602695     -0.497618      7.765990
  C      -9.689116     -0.530418      4.400623
  C      -8.761383     -1.412647      3.843679
  C      -3.512816     -6.009529      7.337636
  C      -2.897524     -4.889429      6.491051
  C      -1.498338     -4.427250      6.989982
  C      -0.360021     -5.410394      6.885867
  C      -0.242070     -6.506582      7.755918
  C       0.807131     -7.415152      7.628623
  C       1.783660     -7.260214      6.634010
  C       2.945542     -8.224193      6.534522
  C       3.971655     -7.997554      7.627688
  C       4.132862     -8.923301      8.664890
  C       5.062900     -8.701316      9.684218
  C       5.846430     -7.546694      9.677247
  C       5.694726     -6.616205      8.644771
  C       4.763975     -6.840552      7.630773
  C       1.681870     -6.154666      5.782964
  C       0.632424     -5.244119      5.912185
  H      -4.149452     -1.822495      0.121010
  H      -2.396317     -1.940039     -0.173779
  H      -3.091540     -0.428168      0.439488
  H      -3.709811     -1.419784      2.542442
  H      -1.420616     -0.491670      2.273651
  H      -1.629167     -1.637655      3.611511
  H      -0.662787     -3.859424      3.576968
  H       1.172756     -5.317172      2.770668
  H       2.910620     -4.894671     -0.442846
  H       2.691409     -5.932799      0.976748
  H       4.935870     -3.734529     -0.695690
  H       7.087363     -2.900236      0.221183
  H       7.567037     -3.096375      2.659036
  H       5.875286     -4.133997      4.168829
  H       3.723771     -4.949891      3.251035
  H       1.960180     -2.540112     -0.419469
  H       0.112760     -1.100232      0.372303
  H      -7.156313     -5.515466      5.886460
  H      -8.663460     -4.599485      5.615638
  H      -8.301610     -6.019615      4.616580
  H      -6.771091     -3.360124      4.681836
  H      -7.439525     -3.176616      2.281071
  H      -8.563359     -4.532711      2.507338
  H     -10.703803     -4.190361      3.648191
  H     -12.343850     -2.631648      4.646890
  H     -11.550845      0.993040      5.401276
  H     -12.869514      0.090100      4.643887
  H     -14.495306     -0.889511      6.022449
  H     -15.262279     -1.689680      8.245038
  H     -13.683886     -1.722051     10.173668
  H     -11.335372     -0.947949      9.858232
  H     -10.570669     -0.164290      7.631220
  H      -9.402784      0.505479      4.597567
  H      -7.756303     -1.054353      3.601504
  H      -4.539330     -6.211602      7.000372
  H      -2.941443     -6.944838      7.278569
  H      -3.546372     -5.711851      8.395201
  H      -3.541900     -4.007043      6.642181
  H      -1.233167     -3.520266      6.424282
  H      -1.625949     -4.122732      8.042264
  H      -0.971736     -6.645425      8.556079
  H       0.881535     -8.252950      8.325993
  H       3.424551     -8.112417      5.549546
  H       2.575005     -9.258148      6.601276
  H       3.525474     -9.831523      8.671721
  H       5.176935     -9.435389     10.483746
  H       6.575115     -7.372326     10.470287
  H       6.306825     -5.712676      8.629582
  H       4.648090     -6.105883      6.829952
  H       2.441896     -5.997820      5.013595
  H       0.588742     -4.381103      5.245607
  N      -4.448618     -2.288572      4.927070
  H      -4.952230     -2.441217      5.807064
  H      -4.997062     -1.598252      4.403508
  H      -3.568843     -1.825090      5.177856
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.483273210106
  N      -3.220616     -3.398859      2.119450
  C      -2.847365     -4.299425      1.019939
  C      -2.640912     -5.700717      1.567196
  N      -3.703377     -6.024666      2.563040
  C      -4.985039     -6.396537      1.895285
  C      -6.146384     -6.144534      2.843451
  N      -5.939869     -4.851837      3.500215
  Mo     -4.091915     -4.201574      3.702961
  N      -2.977439     -5.158075      5.026486
  C      -2.332978     -6.397173      4.563564
  C      -3.238688     -7.059803      3.533662
  H      -2.159717     -7.101100      5.390054
  H      -1.338220     -6.188473      4.134332
  H      -4.128001     -7.461822      4.037718
  H      -2.734321     -7.880942      2.996792
  H      -7.082093     -6.159881      2.259126
  H      -6.227995     -6.959956      3.586669
  H      -5.085865     -5.743975      1.017587
  H      -4.946203     -7.443757      1.552453
  H      -1.903584     -3.983865      0.548906
  H      -3.617845     -4.292798      0.226299
  H      -1.679473     -5.737403      2.094451
  H      -2.629250     -6.458853      0.766551
  C      -3.120854     -1.520457      0.451725
  C      -2.940633     -1.968066      1.904913
  C      -1.552400     -1.556510      2.482201
  C      -0.396220     -2.392515      2.008054
  C      -0.077926     -3.582805      2.676200
  C       0.951137     -4.409572      2.229092
  C       1.714512     -4.064284      1.106015
  C       2.878097     -4.922473      0.660286
  C       4.192861     -4.468518      1.267644
  C       5.164527     -3.836501      0.482930
  C       6.367074     -3.399986      1.046035
  C       6.614408     -3.592032      2.406162
  C       5.651672     -4.223810      3.199153
  C       4.452578     -4.655288      2.632845
  C       1.408384     -2.866711      0.444932
  C       0.369587     -2.045448      0.885774
  C      -7.840186     -5.153218      5.091783
  C      -7.130872     -4.233143      4.096366
  C      -8.091757     -3.683965      3.008309
  C      -9.117516     -2.740557      3.575597
  C     -10.419175     -3.163096      3.882020
  C     -11.340573     -2.291050      4.458159
  C     -10.995577     -0.962838      4.746154
  C     -12.002454     -0.026126      5.380029
  C     -12.470198     -0.505284      6.738359
  C     -13.781140     -0.956185      6.932684
  C     -14.201794     -1.419038      8.182864
  C     -13.312792     -1.434634      9.258469
  C     -12.001185     -0.984947      9.076070
  C     -11.585057     -0.526875      7.826255
  C      -9.698775     -0.536509      4.436003
  C      -8.775861     -1.411599      3.859787
  C      -3.549601     -5.979945      7.312252
  C      -2.925497     -4.863053      6.467487
  C      -1.530126     -4.399172      6.976940
  C      -0.389848     -5.380036      6.875821
  C      -0.270682     -6.475684      7.746505
  C       0.779818     -7.383256      7.619465
  C       1.755097     -7.228136      6.623538
  C       2.919403     -8.189513      6.522874
  C       3.958279     -7.941577      7.599175
  C       4.116124     -8.835923      8.664442
  C       5.056536     -8.593132      9.669531
  C       5.853809     -7.448725      9.620222
  C       5.705443     -6.549750      8.559592
  C       4.764623     -6.795053      7.559539
  C       1.651956     -6.122680      5.772369
  C       0.602421     -5.212573      5.902022
  H      -4.109237     -1.814039      0.071167
  H      -2.354670     -1.945229     -0.210426
  H      -3.043616     -0.426011      0.393235
  H      -3.682862     -1.403941      2.494763
  H      -1.387306     -0.494818      2.240135
  H      -1.613144     -1.637125      3.579895
  H      -0.661304     -3.868110      3.553770
  H       1.173650     -5.335628      2.765675
  H       2.962013     -4.889367     -0.435765
  H       2.687203     -5.969275      0.943686
  H       4.978278     -3.687736     -0.583460
  H       7.113774     -2.911298      0.417566
  H       7.553928     -3.255037      2.846924
  H       5.838480     -4.383709      4.263010
  H       3.704003     -5.143068      3.261335
  H       1.999286     -2.568270     -0.424325
  H       0.155708     -1.115612      0.353170
  H      -7.131132     -5.527572      5.844252
  H      -8.642026     -4.608220      5.607875
  H      -8.296833     -6.016771      4.586629
  H      -6.775175     -3.352195      4.656212
  H      -7.473709     -3.163455      2.259859
  H      -8.590162     -4.524334      2.501121
  H     -10.714592     -4.192325      3.663453
  H     -12.346494     -2.645792      4.694647
  H     -11.551290      0.973941      5.472227
  H     -12.876310      0.076760      4.717689
  H     -14.482501     -0.940193      6.094797
  H     -15.228594     -1.764567      8.316034
  H     -13.639702     -1.791847     10.236362
  H     -11.301592     -0.988546      9.914193
  H     -10.557525     -0.180610      7.688368
  H      -9.412025      0.498197      4.639521
  H      -7.774066     -1.049258      3.609087
  H      -4.571975     -6.184393      6.963595
  H      -2.976952     -6.915166      7.264415
  H      -3.595849     -5.676370      8.367710
  H      -3.570225     -3.979282      6.611288
  H      -1.263352     -3.490455      6.414785
  H      -1.665343     -4.097659      8.029233
  H      -0.999551     -6.614163      8.547612
  H       0.855561     -8.220765      8.317313
  H       3.385417     -8.089957      5.530383
  H       2.553588     -9.223658      6.610781
  H       3.498808     -9.736761      8.704451
  H       5.168186     -9.303017     10.491171
  H       6.590672     -7.258044     10.402101
  H       6.328406     -5.654663      8.510876
  H       4.651773     -6.084601      6.736395
  H       2.411959     -5.964867      5.003360
  H       0.556901     -4.349204      5.235593
  N      -4.451245     -2.262097      4.872322
  H      -4.952195     -2.404330      5.755892
  H      -5.001259     -1.577186      4.342776
  H      -3.570050     -1.796405      5.115123
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.483371399986
  N      -3.211473     -3.397405      2.084957
  C      -2.835191     -4.305539      0.992462
  C      -2.633104     -5.703944      1.548054
  N      -3.700669     -6.020280      2.541410
  C      -4.979552     -6.393148      1.868556
  C      -6.146603     -6.135475      2.807746
  N      -5.939937     -4.843317      3.465111
  Mo     -4.091946     -4.191405      3.669665
  N      -2.984910     -5.139860      5.004868
  C      -2.340105     -6.382423      4.550463
  C      -3.242786     -7.049769      3.521219
  H      -2.171010     -7.081440      5.381940
  H      -1.343682     -6.176103      4.124076
  H      -4.135713     -7.445951      4.023555
  H      -2.737465     -7.875453      2.992037
  H      -7.077657     -6.145945      2.215553
  H      -6.238735     -6.949591      3.551286
  H      -5.073272     -5.744860      0.986954
  H      -4.940241     -7.442218      1.531226
  H      -1.888837     -3.993743      0.523922
  H      -3.602443     -4.301509      0.195668
  H      -1.673333     -5.740693      2.078379
  H      -2.621640     -6.466323      0.751286
  C      -3.101434     -1.530405      0.405503
  C      -2.927303     -1.969053      1.862228
  C      -1.541238     -1.556907      2.443543
  C      -0.383685     -2.395321      1.977722
  C      -0.070124     -3.583926      2.651241
  C       0.960701     -4.412925      2.213454
  C       1.730629     -4.072419      1.093037
  C       2.896356     -4.932435      0.655836
  C       4.197277     -4.516563      1.317714
  C       5.173912     -3.816166      0.599802
  C       6.361203     -3.409820      1.215214
  C       6.588975     -3.701938      2.561107
  C       5.621925     -4.403653      3.287069
  C       4.437719     -4.804032      2.668654
  C       1.428559     -2.877165      0.426037
  C       0.388205     -2.052921      0.858407
  C      -7.817426     -5.162580      5.081949
  C      -7.128116     -4.235749      4.078220
  C      -8.109390     -3.694065      3.004375
  C      -9.128098     -2.752209      3.587375
  C     -10.424780     -3.177209      3.910990
  C     -11.340214     -2.307184      4.499837
  C     -10.994169     -0.978381      4.783358
  C     -11.994891     -0.042238      5.427967
  C     -12.450509     -0.521616      6.790174
  C     -13.755242     -0.987198      6.992162
  C     -14.164522     -1.450907      8.245842
  C     -13.270244     -1.452563      9.317249
  C     -11.964863     -0.988030      9.127232
  C     -11.560041     -0.529128      7.873934
  C      -9.702003     -0.549688      4.456705
  C      -8.785049     -1.422767      3.868111
  C      -3.577292     -5.963884      7.284385
  C      -2.949247     -4.844589      6.445955
  C      -1.560587     -4.376040      6.970107
  C      -0.414567     -5.349703      6.866528
  C      -0.297528     -6.456065      7.723914
  C       0.756438     -7.359226      7.591661
  C       1.738082     -7.187355      6.604845
  C       2.907298     -8.142257      6.497054
  C       3.948697     -7.890718      7.569922
  C       4.091090     -8.768838      8.650930
  C       5.031417     -8.521671      9.654964
  C       5.844054     -7.388796      9.589120
  C       5.711337     -6.506245      8.512747
  C       4.770714     -6.756161      7.513381
  C       1.637775     -6.070119      5.768881
  C       0.584108     -5.165741      5.902055
  H      -4.088511     -1.825725      0.022856
  H      -2.332858     -1.959429     -0.251193
  H      -3.023337     -0.436269      0.341150
  H      -3.670264     -1.399164      2.445771
  H      -1.374184     -0.496069      2.198559
  H      -1.607353     -1.634011      3.541220
  H      -0.660060     -3.866659      3.525230
  H       1.178782     -5.336501      2.756028
  H       3.014062     -4.861924     -0.435316
  H       2.684474     -5.985745      0.896844
  H       5.003321     -3.588763     -0.455357
  H       7.112199     -2.867058      0.638227
  H       7.517313     -3.389396      3.041914
  H       5.793814     -4.643639      4.338493
  H       3.687006     -5.350530      3.244014
  H       2.023433     -2.582901     -0.442030
  H       0.178513     -1.124562      0.321423
  H      -7.094628     -5.539800      5.819838
  H      -8.610323     -4.621429      5.615721
  H      -8.282872     -6.023757      4.580796
  H      -6.773029     -3.352303      4.634587
  H      -7.507254     -3.175169      2.242032
  H      -8.615404     -4.538218      2.511170
  H     -10.721340     -4.206821      3.695384
  H     -12.342370     -2.664076      4.749073
  H     -11.542654      0.957715      5.516344
  H     -12.874737      0.061085      4.773529
  H     -14.460876     -0.981677      6.157643
  H     -15.186673     -1.807827      8.385176
  H     -13.588376     -1.810221     10.297949
  H     -11.261415     -0.980311      9.962185
  H     -10.537416     -0.170738      7.730056
  H      -9.414540      0.485529      4.656999
  H      -7.787231     -1.058439      3.604410
  H      -4.593119     -6.176537      6.921654
  H      -2.997446     -6.895256      7.247754
  H      -3.640654     -5.657305      8.338116
  H      -3.598786     -3.963185      6.583551
  H      -1.295460     -3.459948      6.419260
  H      -1.706136     -4.086177      8.024349
  H      -1.031766     -6.607356      8.517892
  H       0.829474     -8.206389      8.278138
  H       3.368758     -8.037089      5.503061
  H       2.547518     -9.178553      6.584164
  H       3.462171     -9.660997      8.704124
  H       5.131134     -9.218988     10.488895
  H       6.580954     -7.194559     10.370178
  H       6.346581     -5.620562      8.450645
  H       4.669894     -6.058111      6.677991
  H       2.403687     -5.898634      5.009003
  H       0.540179     -4.293481      5.247046
  N      -4.452811     -2.243472      4.820041
  H      -4.947295     -2.374801      5.709032
  H      -5.008409     -1.566771      4.285554
  H      -3.571058     -1.772433      5.050621
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.482982033490
  N      -3.199146     -3.353919      2.121819
  C      -2.829873     -4.214332      0.989877
  C      -2.660300     -5.641590      1.484321
  N      -3.737596     -5.984778      2.454856
  C      -5.016137     -6.313262      1.761231
  C      -6.183067     -6.076598      2.706788
  N      -5.962324     -4.812928      3.412209
  Mo     -4.110846     -4.196498      3.656276
  N      -3.026238     -5.216350      4.950985
  C      -2.392675     -6.447694      4.454918
  C      -3.297675     -7.061700      3.391957
  H      -2.234048     -7.181080      5.256774
  H      -1.391693     -6.239669      4.041755
  H      -4.196837     -7.469808      3.872939
  H      -2.801389     -7.871525      2.831506
  H      -7.113478     -6.057967      2.115661
  H      -6.283195     -6.918606      3.416559
  H      -5.098674     -5.629541      0.905607
  H      -4.988973     -7.346949      1.380409
  H      -1.874346     -3.899869      0.543145
  H      -3.587773     -4.161802      0.186163
  H      -1.709482     -5.717468      2.023328
  H      -2.649101     -6.368988      0.656782
  C      -3.029103     -1.390771      0.555149
  C      -2.879632     -1.920727      1.983273
  C      -1.483017     -1.581263      2.591461
  C      -0.347420     -2.416113      2.064365
  C      -0.060927     -3.658724      2.648719
  C       0.934500     -4.488096      2.133504
  C       1.700009     -4.090133      1.028151
  C       2.819626     -4.958491      0.489188
  C       4.138239     -4.696849      1.191543
  C       5.139359     -3.926316      0.588529
  C       6.341168     -3.668647      1.253132
  C       6.560049     -4.183471      2.531601
  C       5.571948     -4.963691      3.137929
  C       4.373804     -5.216697      2.471033
  C       1.435225     -2.835498      0.463810
  C       0.426835     -2.014103      0.968402
  C      -7.856668     -5.153375      4.995713
  C      -7.143002     -4.202196      4.036129
  C      -8.098486     -3.593678      2.976693
  C      -9.114996     -2.665802      3.582556
  C     -10.424497     -3.083265      3.858791
  C     -11.336162     -2.227674      4.472308
  C     -10.972094     -0.922251      4.832282
  C     -11.967195     -0.005608      5.511904
  C     -12.450786     -0.556804      6.836501
  C     -13.766100     -1.008003      6.994412
  C     -14.199933     -1.538932      8.211835
  C     -13.320109     -1.623210      9.291278
  C     -12.004513     -1.173587      9.145436
  C     -11.575193     -0.647456      7.927821
  C      -9.667679     -0.501344      4.552293
  C      -8.755065     -1.359393      3.936453
  C      -3.623120     -6.066567      7.230209
  C      -2.989247     -4.943547      6.398287
  C      -1.603958     -4.460951      6.921276
  C      -0.436361     -5.411406      6.845368
  C      -0.278835     -6.469746      7.754571
  C       0.814428     -7.329635      7.675093
  C       1.795101     -7.165456      6.686840
  C       3.009903     -8.066104      6.643429
  C       4.036294     -7.683496      7.691886
  C       4.234732     -8.473489      8.829848
  C       5.164014     -8.102031      9.804704
  C       5.909813     -6.932887      9.651478
  C       5.721110     -6.137917      8.517791
  C       4.790919     -6.510821      7.548787
  C       1.648402     -6.102218      5.789837
  C       0.556438     -5.238336      5.872868
  H      -4.020963     -1.634449      0.150471
  H      -2.268662     -1.803227     -0.120365
  H      -2.918849     -0.298152      0.552760
  H      -3.613522     -1.369430      2.593802
  H      -1.288077     -0.511971      2.418734
  H      -1.548010     -1.727299      3.682023
  H      -0.643819     -3.983472      3.512624
  H       1.124818     -5.453937      2.606646
  H       2.937792     -4.775181     -0.588113
  H       2.552344     -6.018833      0.613425
  H       4.975872     -3.522541     -0.412742
  H       7.109811     -3.065509      0.768191
  H       7.498991     -3.986599      3.049811
  H       5.741343     -5.386072      4.129275
  H       3.613996     -5.843080      2.941210
  H       2.027136     -2.497757     -0.389140
  H       0.238524     -1.045186      0.501467
  H      -7.146128     -5.563686      5.726707
  H      -8.650379     -4.622735      5.538080
  H      -8.324226     -5.991553      4.458748
  H      -6.771203     -3.350620      4.628780
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  H      -8.604184     -4.401924      2.427568
  H     -10.733374     -4.095122      3.588004
  H     -12.347763     -2.578977      4.684622
  H     -11.499684      0.978675      5.665030
  H     -12.834056      0.152034      4.851769
  H     -14.459839     -0.938259      6.153860
  H     -15.229536     -1.883464      8.316695
  H     -13.657174     -2.033606     10.243689
  H     -11.312215     -1.231062      9.986628
  H     -10.544989     -0.301719      7.818083
  H      -9.366292      0.515859      4.811206
  H      -7.746610     -0.999842      3.712790
  H      -4.639090     -6.272758      6.865174
  H      -3.049467     -6.999917      7.188290
  H      -3.687877     -5.769002      8.286013
  H      -3.641364     -4.065221      6.537885
  H      -1.348865     -3.553353      6.352971
  H      -1.751021     -4.150174      7.968670
  H      -1.002988     -6.606377      8.558519
  H       0.920779     -8.133107      8.406988
  H       3.467641     -8.007746      5.644190
  H       2.703848     -9.110938      6.801227
  H       3.658543     -9.393399      8.950449
  H       5.308166     -8.731567     10.683768
  H       6.638217     -6.643006     10.409378
  H       6.303376     -5.224712      8.388232
  H       4.646695     -5.881771      6.667565
  H       2.413213     -5.928303      5.030784
  H       0.479681     -4.411630      5.164520
  N      -4.453545     -2.286837      4.894973
  H      -4.955015     -2.454344      5.772711
  H      -4.996744     -1.580872      4.388493
  H      -3.568919     -1.837881      5.152111
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.483359159068
  N      -3.195750     -3.350833      2.073836
  C      -2.819495     -4.216857      0.948588
  C      -2.653431     -5.642076      1.449587
  N      -3.735555     -5.980759      2.416281
  C      -5.011192     -6.309256      1.717603
  C      -6.183279     -6.069480      2.655446
  N      -5.962466     -4.809117      3.366207
  Mo     -4.111959     -4.188785      3.609754
  N      -3.032026     -5.201104      4.913129
  C      -2.398625     -6.435362      4.423381
  C      -3.301924     -7.052993      3.361491
  H      -2.242221     -7.164514      5.229319
  H      -1.396771     -6.228873      4.011857
  H      -4.204443     -7.455462      3.840929
  H      -2.805636     -7.867299      2.807368
  H      -7.109078     -6.043118      2.057301
  H      -6.294154     -6.912631      3.362217
  H      -5.087132     -5.628708      0.858923
  H      -4.982868     -7.344225      1.340293
  H      -1.861093     -3.903794      0.506902
  H      -3.572181     -4.167169      0.139854
  H      -1.705206     -5.718479      1.992646
  H      -2.640906     -6.372637      0.624790
  C      -3.014521     -1.394164      0.499648
  C      -2.876037     -1.918327      1.930931
  C      -1.485259     -1.576297      2.549921
  C      -0.345253     -2.412253      2.034646
  C      -0.064925     -3.654717      2.622560
  C       0.936802     -4.484095      2.120252
  C       1.714568     -4.086964      1.022700
  C       2.841180     -4.953907      0.494026
  C       4.131638     -4.750289      1.263789
  C       5.133854     -3.897536      0.785829
  C       6.304759     -3.689712      1.519086
  C       6.492618     -4.338441      2.740571
  C       5.505078     -5.202872      3.219735
  C       4.337281     -5.404952      2.484761
  C       1.454932     -2.832975      0.454883
  C       0.440644     -2.011133      0.947160
  C      -7.828571     -5.175897      4.978219
  C      -7.139501     -4.213668      4.011232
  C      -8.119465     -3.611579      2.970429
  C      -9.123217     -2.682754      3.596420
  C     -10.428077     -3.099369      3.894757
  C     -11.328472     -2.244001      4.525061
  C     -10.957598     -0.939098      4.879540
  C     -11.940682     -0.020318      5.573694
  C     -12.411412     -0.571930      6.902417
  C     -13.721278     -1.035856      7.068864
  C     -14.142912     -1.567861      8.290032
  C     -13.256226     -1.640394      9.364700
  C     -11.946152     -1.177773      9.210453
  C     -11.528984     -0.650574      7.989085
  C      -9.657625     -0.519166      4.577843
  C      -8.756221     -1.377142      3.945834
  C      -3.651693     -6.050009      7.187320
  C      -3.011826     -4.926979      6.360213
  C      -1.632707     -4.440665      6.896847
  C      -0.459404     -5.383926      6.822126
  C      -0.303221     -6.448368      7.724459
  C       0.794491     -7.302933      7.646492
  C       1.781896     -7.125775      6.667453
  C       3.003201     -8.017797      6.623490
  C       4.031067     -7.620729      7.664768
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  C       5.137691     -7.990762      9.797639
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  H      -4.001558     -1.643411      0.086867
  H      -2.246151     -1.805167     -0.167717
  H      -2.908941     -0.301062      0.494630
  H      -3.615108     -1.364801      2.533209
  H      -1.288740     -0.507258      2.377217
  H      -1.560176     -1.719608      3.640253
  H      -0.658380     -3.979639      3.479186
  H       1.121881     -5.447209      2.600490
  H       3.007665     -4.722429     -0.567453
  H       2.551986     -6.013764      0.556840
  H       4.995079     -3.388516     -0.170149
  H       7.074852     -3.021471      1.131654
  H       7.408510     -4.181228      3.310878
  H       5.652132     -5.732003      4.162268
  H       3.581456     -6.102447      2.849025
  H       2.054978     -2.496223     -0.392710
  H       0.258060     -1.042410      0.477607
  H      -7.101196     -5.590775      5.689732
  H      -8.610941     -4.652387      5.543516
  H      -8.307169     -6.009839      4.444433
  H      -6.768112     -3.360624      4.601884
  H      -7.512854     -3.066377      2.230558
  H      -8.638738     -4.422920      2.438947
  H     -10.742493     -4.110448      3.627572
  H     -12.336448     -2.595236      4.753860
  H     -11.467315      0.961677      5.723109
  H     -12.814307      0.142706      4.923748
  H     -14.420473     -0.974651      6.232213
  H     -15.168440     -1.922146      8.401744
  H     -13.583852     -2.051364     10.320114
  H     -11.248849     -1.225514     10.048062
  H     -10.503245     -0.293989      7.872760
  H      -9.351276      0.497571      4.832606
  H      -7.751559     -1.017793      3.705460
  H      -4.659330     -6.266492      6.805556
  H      -3.070516     -6.979229      7.162418
  H      -3.737625     -5.746099      8.239791
  H      -3.667321     -4.049773      6.491144
  H      -1.378952     -3.527069      6.337726
  H      -1.789460     -4.138990      7.945505
  H      -1.032460     -6.594082      8.522109
  H       0.898570     -8.112009      8.372432
  H       3.455954     -7.960197      5.622016
  H       2.706171     -9.064207      6.787481
  H       3.619206     -9.285394      8.972652
  H       5.266446     -8.594964     10.696595
  H       6.629848     -6.535925     10.367795
  H       6.331055     -5.176406      8.301219
  H       4.675964     -5.861195      6.589854
  H       2.407908     -5.869742      5.029225
  H       0.463898     -4.368533      5.153702
  N      -4.458259     -2.272835      4.832703
  H      -4.951798     -2.431318      5.716570
  H      -5.008969     -1.575220      4.322732
  H      -3.573986     -1.816397      5.077501
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.483985499152
  N      -3.193794     -3.358792      2.019809
  C      -2.811543     -4.246898      0.914028
  C      -2.637916     -5.660142      1.442859
  N      -3.720160     -5.984487      2.415248
  C      -4.994807     -6.327725      1.721395
  C      -6.169716     -6.076454      2.651882
  N      -5.951099     -4.808570      3.349418
  Mo     -4.102302     -4.173621      3.575991
  N      -3.018448     -5.155491      4.899707
  C      -2.382976     -6.396945      4.430531
  C      -3.285769     -7.035887      3.382688
  H      -2.224662     -7.110008      5.250856
  H      -1.381948     -6.193797      4.014975
  H      -4.189049     -7.428314      3.869049
  H      -2.788211     -7.860668      2.844907
  H      -7.092699     -6.052898      2.048576
  H      -6.287117     -6.910670      3.368418
  H      -5.069326     -5.663061      0.850282
  H      -4.962750     -7.369525      1.362782
  H      -1.854225     -3.936677      0.467548
  H      -3.563993     -4.216651      0.104022
  H      -1.688301     -5.724047      1.985957
  H      -2.625248     -6.406285      0.631584
  C      -3.024704     -1.442132      0.398410
  C      -2.885089     -1.928165      1.843020
  C      -1.500707     -1.559294      2.458117
  C      -0.352364     -2.401445      1.974065
  C      -0.067149     -3.622846      2.601903
  C       0.949468     -4.456189      2.139020
  C       1.735188     -4.086517      1.037758
  C       2.881688     -4.954309      0.556328
  C       4.136107     -4.755129      1.384144
  C       5.115386     -3.830596      1.000739
  C       6.247025     -3.619490      1.792074
  C       6.418670     -4.335859      2.978248
  C       5.454603     -5.270907      3.363427
  C       4.325388     -5.475917      2.570339
  C       1.466153     -2.855842      0.424598
  C       0.439014     -2.028065      0.880516
  C      -7.784065     -5.182819      5.001285
  C      -7.125491     -4.223523      4.008807
  C      -8.135613     -3.652690      2.978700
  C      -9.132537     -2.720671      3.612509
  C     -10.428243     -3.142681      3.942362
  C     -11.323619     -2.285112      4.577505
  C     -10.957398     -0.971645      4.903842
  C     -11.935572     -0.047298      5.597920
  C     -12.389379     -0.579872      6.940037
  C     -13.689730     -1.064901      7.122366
  C     -14.095601     -1.580153      8.356244
  C     -13.202506     -1.614433      9.427755
  C     -11.902002     -1.130223      9.257787
  C     -11.500516     -0.619815      8.023828
  C      -9.666285     -0.546372      4.571044
  C      -8.769640     -1.406863      3.935467
  C      -3.656477     -5.994777      7.168627
  C      -3.013999     -4.872235      6.344382
  C      -1.639012     -4.388529      6.893237
  C      -0.468259     -5.333800      6.807049
  C      -0.327049     -6.423282      7.681841
  C       0.760771     -7.289224      7.583692
  C       1.753832     -7.096458      6.613180
  C       2.964558     -8.001728      6.542603
  C       4.006212     -7.635087      7.581029
  C       4.151665     -8.387467      8.752490
  C       5.089682     -8.025850      9.722570
  C       5.897384     -6.903798      9.531614
  C       5.762362     -6.147202      8.364461
  C       4.823462     -6.510702      7.399506
  C       1.625957     -5.998708      5.755560
  C       0.537755     -5.132421      5.853234
  H      -4.006933     -1.714137     -0.011826
  H      -2.248220     -1.858856     -0.256356
  H      -2.933255     -0.347893      0.367567
  H      -3.630342     -1.365361      2.429450
  H      -1.310379     -0.493696      2.257213
  H      -1.581662     -1.672882      3.551676
  H      -0.668018     -3.927718      3.460780
  H       1.141062     -5.399210      2.655698
  H       3.094896     -4.714892     -0.495252
  H       2.589361     -6.014420      0.598842
  H       4.989285     -3.267853      0.073166
  H       7.000625     -2.896160      1.477071
  H       7.305095     -4.175936      3.593199
  H       5.589723     -5.851960      4.277267
  H       3.588339     -6.227281      2.860106
  H       2.071215     -2.540375     -0.428032
  H       0.253340     -1.075485      0.379446
  H      -7.038055     -5.586636      5.700168
  H      -8.556234     -4.659452      5.580867
  H      -8.270921     -6.023964      4.486511
  H      -6.758746     -3.356641      4.582219
  H      -7.554676     -3.119231      2.210215
  H      -8.663061     -4.480338      2.481065
  H     -10.739826     -4.160120      3.695399
  H     -12.324391     -2.641350      4.830399
  H     -11.464389      0.938884      5.726709
  H     -12.817437      0.102950      4.955617
  H     -14.394235     -1.032901      6.288165
  H     -15.114105     -1.951077      8.480476
  H     -13.518005     -2.012017     10.393202
  H     -11.200081     -1.147389     10.093116
  H     -10.482215     -0.245481      7.895317
  H      -9.363771      0.477017      4.804223
  H      -7.772629     -1.042914      3.670136
  H      -4.655995     -6.223663      6.772538
  H      -3.065914     -6.919002      7.160975
  H      -3.761646     -5.682893      8.217214
  H      -3.671817     -3.995369      6.467052
  H      -1.383428     -3.465903      6.349577
  H      -1.802325     -4.103743      7.945898
  H      -1.064040     -6.584257      8.470073
  H       0.851000     -8.121207      8.285594
  H       3.408545     -7.930519      5.538024
  H       2.656988     -9.047568      6.690532
  H       3.527776     -9.271412      8.903130
  H       5.192478     -8.626037     10.627895
  H       6.632907     -6.621517     10.285868
  H       6.393771     -5.271898      8.204376
  H       4.720299     -5.910859      6.492127
  H       2.402852     -5.801260      5.014802
  H       0.475241     -4.279955      5.174556
  N      -4.455789     -2.236901      4.753678
  H      -4.938773     -2.373365      5.647422
  H      -5.017890     -1.557208      4.231210
  H      -3.572632     -1.766414      4.976569
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.484470275652
  N      -3.186193     -3.347262      1.976863
  C      -2.800232     -4.247271      0.882170
  C      -2.619877     -5.652920      1.426761
  N      -3.701064     -5.970619      2.402865
  C      -4.974920     -6.324148      1.712503
  C      -6.151789     -6.067774      2.638571
  N      -5.935427     -4.796187      3.329772
  Mo     -4.088800     -4.149721      3.544877
  N      -3.001808     -5.112243      4.879971
  C      -2.362748     -6.356261      4.422511
  C      -3.264236     -7.008798      3.383087
  H      -2.202250     -7.059770      5.251076
  H      -1.362380     -6.153069      4.004916
  H      -4.167419     -7.396538      3.873474
  H      -2.764943     -7.839061      2.855028
  H      -7.072935     -6.045379      2.031892
  H      -6.273203     -6.897582      3.359743
  H      -5.049536     -5.669383      0.833912
  H      -4.939398     -7.369814      1.364967
  H      -1.844100     -3.937644      0.432482
  H      -3.552840     -4.229039      0.071838
  H      -1.669043     -5.708485      1.969248
  H      -2.606378     -6.407860      0.623262
  C      -3.024404     -1.454525      0.329803
  C      -2.882578     -1.918221      1.781533
  C      -1.499899     -1.535457      2.390954
  C      -0.349675     -2.384495      1.924723
  C      -0.058707     -3.588617      2.582582
  C       0.960405     -4.429637      2.140700
  C       1.740101     -4.087994      1.026231
  C       2.886004     -4.966237      0.562479
  C       4.119289     -4.800265      1.427706
  C       5.070859     -3.812402      1.144461
  C       6.179388     -3.630259      1.974335
  C       6.355983     -4.438700      3.099564
  C       5.420423     -5.436490      3.384181
  C       4.313230     -5.612224      2.552996
  C       1.464728     -2.874849      0.381396
  C       0.437624     -2.036822      0.819812
  C      -7.739514     -5.181492      5.012930
  C      -7.107594     -4.221775      4.002547
  C      -8.142658     -3.674867      2.984060
  C      -9.136675     -2.745477      3.627385
  C     -10.423179     -3.176655      3.981115
  C     -11.316554     -2.322698      4.624387
  C     -10.958041     -1.003119      4.934160
  C     -11.934382     -0.080719      5.633806
  C     -12.372792     -0.607505      6.983192
  C     -13.663401     -1.114689      7.175848
  C     -14.054522     -1.625622      8.416454
  C     -13.156309     -1.633209      9.484419
  C     -11.865639     -1.126454      9.304290
  C     -11.478815     -0.620413      8.063644
  C      -9.675995     -0.568649      4.577617
  C      -8.781065     -1.425786      3.934859
  C      -3.658789     -5.958949      7.137595
  C      -3.015598     -4.829968      6.324005
  C      -1.647562     -4.346533      6.888656
  C      -0.474955     -5.288591      6.794991
  C      -0.347901     -6.401394      7.642258
  C       0.738378     -7.268600      7.534329
  C       1.746146     -7.050820      6.584449
  C       2.957887     -7.954521      6.505827
  C       3.987122     -7.612586      7.564869
  C       4.092639     -8.370529      8.737352
  C       5.016077     -8.029318      9.728677
  C       5.848863     -6.921947      9.558769
  C       5.753354     -6.159644      8.391319
  C       4.828765     -6.502965      7.404916
  C       1.633104     -5.929090      5.755662
  C       0.544157     -5.064390      5.859872
  H      -4.004153     -1.739954     -0.077584
  H      -2.243773     -1.874241     -0.318465
  H      -2.941425     -0.359925      0.283657
  H      -3.630010     -1.349535      2.359776
  H      -1.311216     -0.473181      2.170414
  H      -1.581975     -1.628616      3.486495
  H      -0.657070     -3.873772      3.449960
  H       1.157936     -5.355760      2.685518
  H       3.129880     -4.710039     -0.478658
  H       2.578164     -6.022760      0.576990
  H       4.941451     -3.177549      0.264831
  H       6.912540     -2.857723      1.736535
  H       7.225440     -4.301124      3.743886
  H       5.560975     -6.089091      4.247713
  H       3.598901     -6.411846      2.761619
  H       2.064689     -2.581126     -0.482843
  H       0.248444     -1.097512      0.295022
  H      -6.977848     -5.575847      5.700596
  H      -8.504562     -4.660758      5.604523
  H      -8.230551     -6.028619      4.512016
  H      -6.745482     -3.345159      4.564129
  H      -7.583962     -3.146772      2.195579
  H      -8.673445     -4.514582      2.510394
  H     -10.729169     -4.198988      3.746505
  H     -12.309835     -2.686940      4.895765
  H     -11.467439      0.908946      5.752107
  H     -12.823228      0.061185      4.998923
  H     -14.372177     -1.103090      6.344430
  H     -15.065761     -2.013911      8.548838
  H     -13.460445     -2.027245     10.455221
  H     -11.160054     -1.122254     10.137009
  H     -10.468129     -0.227882      7.927214
  H      -9.379594      0.459583      4.798223
  H      -7.791683     -1.054285      3.651080
  H      -4.649149     -6.199419      6.725233
  H      -3.057410     -6.876734      7.140881
  H      -3.784558     -5.647142      8.184097
  H      -3.678468     -3.956264      6.442777
  H      -1.391822     -3.414152      6.361622
  H      -1.820302     -4.079611      7.944716
  H      -1.097672     -6.582640      8.414469
  H       0.815850     -8.120831      8.213429
  H       3.412828     -7.858442      5.508161
  H       2.649178     -9.003763      6.624987
  H       3.449184     -9.243246      8.871793
  H       5.088107     -8.633998     10.634270
  H       6.573205     -6.655574     10.329792
  H       6.404239     -5.295497      8.247592
  H       4.754900     -5.897695      6.498248
  H       2.420835     -5.713357      5.030898
  H       0.493345     -4.193050      5.204264
  N      -4.450479     -2.201717      4.694485
  H      -4.925516     -2.324705      5.594774
  H      -5.022085     -1.534992      4.164978
  H      -3.569224     -1.720172      4.902295
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.484905596696
  N      -3.177815     -3.335274      1.934581
  C      -2.788149     -4.245789      0.850049
  C      -2.602483     -5.644582      1.408588
  N      -3.683233     -5.956075      2.387465
  C      -4.956130     -6.318479      1.699786
  C      -6.135108     -6.057551      2.621416
  N      -5.920626     -4.783107      3.307599
  Mo     -4.076128     -4.126348      3.512565
  N      -2.986889     -5.071518      4.857818
  C      -2.344679     -6.317834      4.411106
  C      -3.244843     -6.982353      3.379163
  H      -2.182472     -7.012634      5.247035
  H      -1.344807     -6.114771      3.991875
  H      -4.148185     -7.365609      3.872865
  H      -2.744088     -7.817617      2.860081
  H      -7.054287     -6.035573      2.011281
  H      -6.260832     -6.883704      3.346204
  H      -5.030315     -5.672570      0.814608
  H      -4.917531     -7.367434      1.362047
  H      -1.832783     -3.936912      0.398002
  H      -3.540395     -4.238068      0.039115
  H      -1.650843     -5.693052      1.950891
  H      -2.588053     -6.407274      0.612101
  C      -3.020763     -1.464291      0.264926
  C      -2.878316     -1.907914      1.722852
  C      -1.497531     -1.513336      2.328139
  C      -0.345871     -2.368943      1.878777
  C      -0.051669     -3.557379      2.563202
  C       0.969288     -4.405711      2.141340
  C       1.745313     -4.090013      1.016775
  C       2.890348     -4.978497      0.570468
  C       4.097367     -4.852622      1.477695
  C       5.018777     -3.811030      1.308893
  C       6.098744     -3.665352      2.182074
  C       6.277124     -4.563847      3.237059
  C       5.372542     -5.614770      3.406922
  C       4.292901     -5.753899      2.532815
  C       1.466342     -2.892787      0.344021
  C       0.439459     -2.044985      0.765349
  C      -7.695184     -5.179994      5.021228
  C      -7.089920     -4.219403      3.994497
  C      -8.148970     -3.694686      2.988903
  C      -9.139851     -2.768364      3.642433
  C     -10.417105     -3.208272      4.018669
  C     -11.308184     -2.358215      4.670666
  C     -10.957097     -1.033349      4.966008
  C     -11.931379     -0.113366      5.672081
  C     -12.354872     -0.636032      7.027699
  C     -13.635495     -1.164910      7.229857
  C     -14.012249     -1.673024      8.476205
  C     -13.109559     -1.655896      9.540470
  C     -11.828985     -1.127072      9.351000
  C     -11.456437     -0.623903      8.104634
  C      -9.684165     -0.590150      4.587117
  C      -8.791250     -1.443593      3.936469
  C      -3.662114     -5.925621      7.104561
  C      -3.018406     -4.790469      6.301130
  C      -1.657438     -4.306486      6.880860
  C      -0.481886     -5.243968      6.780112
  C      -0.366101     -6.377705      7.600895
  C       0.720152     -7.244194      7.483768
  C       1.741079     -7.002159      6.554013
  C       2.955311     -7.902268      6.468151
  C       3.973177     -7.580201      7.544290
  C       4.042450     -8.339254      8.719055
  C       4.952391     -8.013872      9.728085
  C       5.807706     -6.921072      9.574321
  C       5.748083     -6.157535      8.405221
  C       4.836711     -6.485190      7.400928
  C       1.639851     -5.859009      5.752866
  C       0.548923     -4.997468      5.863129
  H      -3.997948     -1.761542     -0.140456
  H      -2.236001     -1.886746     -0.376877
  H      -2.945111     -0.369631      0.205037
  H      -3.628021     -1.333849      2.293035
  H      -1.309542     -0.454418      2.090415
  H      -1.581474     -1.588198      3.425064
  H      -0.649004     -3.824227      3.437101
  H       1.170593     -5.315986      2.711366
  H       3.169386     -4.701637     -0.456655
  H       2.566246     -6.030097      0.550342
  H       4.888455     -3.105520      0.484705
  H       6.809665     -2.850752      2.032604
  H       7.125316     -4.454237      3.914597
  H       5.516299     -6.336938      4.212788
  H       3.603604     -6.594033      2.649031
  H       2.063018     -2.619322     -0.529358
  H       0.248728     -1.117773      0.219582
  H      -6.918186     -5.565700      5.696856
  H      -8.452713     -4.662174      5.625205
  H      -8.190286     -6.032467      4.533456
  H      -6.732073     -3.334120      4.545222
  H      -7.612223     -3.171318      2.182180
  H      -8.682308     -4.545253      2.537665
  H     -10.717690     -4.234869      3.794878
  H     -12.293940     -2.730059      4.959426
  H     -11.468417      0.879318      5.781446
  H     -12.826841      0.021439      5.044682
  H     -14.348045     -1.172171      6.401355
  H     -15.016014     -2.078287      8.616101
  H     -13.402632     -2.047552     10.515857
  H     -11.120251     -1.103076     10.180976
  H     -10.453606     -0.213571      7.960915
  H      -9.393656      0.442290      4.796746
  H      -7.809518     -1.064880      3.635374
  H      -4.643208     -6.177224      6.676588
  H      -3.050635     -6.837072      7.118733
  H      -3.807872     -5.614031      8.148673
  H      -3.686414     -3.920057      6.415859
  H      -1.402648     -3.364877      6.369706
  H      -1.839140     -4.056716      7.939806
  H      -1.127191     -6.578452      8.357579
  H       0.787206     -8.114589      8.140880
  H       3.419286     -7.783874      5.477000
  H       2.647761     -8.954437      6.562328
  H       3.381434     -9.200817      8.841116
  H       4.996510     -8.619590     10.635019
  H       6.521713     -6.667087     10.359333
  H       6.416466     -5.304530      8.274010
  H       4.789475     -5.878023      6.493739
  H       2.437185     -5.625324      5.043669
  H       0.507517     -4.109370      5.229434
  N      -4.445276     -2.168123      4.636460
  H      -4.912563     -2.278340      5.542736
  H      -5.025879     -1.513692      4.100859
  H      -3.565879     -1.676592      4.829623
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.485247908930
  N      -3.171601     -3.326472      1.907133
  C      -2.777706     -4.244800      0.830840
  C      -2.585908     -5.637737      1.400631
  N      -3.666016     -5.945704      2.381645
  C      -4.937687     -6.316755      1.696206
  C      -6.118936     -6.053299      2.613944
  N      -5.907204     -4.776470      3.296294
  Mo     -4.065319     -4.109466      3.493111
  N      -2.973504     -5.039275      4.846538
  C      -2.327324     -6.286678      4.408718
  C      -3.225470     -6.961790      3.382694
  H      -2.162897     -6.974166      5.250587
  H      -1.328045     -6.082572      3.988184
  H      -4.128661     -7.342252      3.878926
  H      -2.722664     -7.800655      2.871126
  H      -7.036236     -6.032227      2.000522
  H      -6.248016     -6.876675      3.341444
  H      -5.012102     -5.678352      0.805577
  H      -4.895542     -7.368298      1.366500
  H      -1.823333     -3.935476      0.376859
  H      -3.529541     -4.246603      0.019385
  H      -1.633460     -5.679059      1.942752
  H      -2.569413     -6.406579      0.609795
  C      -3.018606     -1.471871      0.220468
  C      -2.876772     -1.900232      1.683033
  C      -1.498671     -1.495110      2.286731
  C      -0.344315     -2.352119      1.847805
  C      -0.045119     -3.529969      2.548394
  C       0.979618     -4.379698      2.139538
  C       1.752092     -4.078507      1.008709
  C       2.897571     -4.971323      0.572518
  C       4.074635     -4.894009      1.522818
  C       4.952790     -3.802620      1.490808
  C       6.000947     -3.703579      2.407693
  C       6.191010     -4.698662      3.370481
  C       5.330602     -5.798509      3.403288
  C       4.281383     -5.890903      2.486092
  C       1.467576     -2.892520      0.318469
  C       0.438900     -2.041050      0.729254
  C      -7.659216     -5.179419      5.033633
  C      -7.075247     -4.220708      3.992027
  C      -8.152757     -3.717684      2.994867
  C      -9.141796     -2.791907      3.652817
  C     -10.411396     -3.237869      4.047765
  C     -11.301402     -2.388976      4.703151
  C     -10.957392     -1.058741      4.982330
  C     -11.930934     -0.138380      5.689366
  C     -12.344654     -0.653514      7.050778
  C     -13.616852     -1.200150      7.260056
  C     -13.983904     -1.702198      8.511884
  C     -13.079899     -1.661042      9.574565
  C     -11.807914     -1.114039      9.378131
  C     -11.445002     -0.616955      8.126309
  C      -9.692001     -0.609502      4.584819
  C      -8.799844     -1.461983      3.931655
  C      -3.661126     -5.898742      7.085223
  C      -3.018751     -4.758405      6.289094
  C      -1.663152     -4.273708      6.879414
  C      -0.485668     -5.207892      6.772472
  C      -0.376458     -6.355892      7.574134
  C       0.708486     -7.223059      7.447273
  C       1.735687     -6.965958      6.528506
  C       2.950019     -7.865355      6.433142
  C       3.967608     -7.553662      7.512628
  C       4.015847     -8.304537      8.693981
  C       4.923746     -7.986178      9.707138
  C       5.797990     -6.908407      9.551367
  C       5.759161     -6.152961      8.376092
  C       4.849673     -6.473731      7.367491
  C       1.641729     -5.807983      5.747371
  C       0.551043     -4.947037      5.865916
  H      -3.992799     -1.779666     -0.184564
  H      -2.229174     -1.894869     -0.415524
  H      -2.950305     -0.377160      0.150405
  H      -3.629693     -1.323268      2.246178
  H      -1.313163     -0.437866      2.038857
  H      -1.584151     -1.558934      3.384347
  H      -0.641402     -3.787061      3.425951
  H       1.186337     -5.278553      2.726064
  H       3.212680     -4.664269     -0.435685
  H       2.559931     -6.016875      0.506570
  H       4.813499     -3.020957      0.739703
  H       6.679282     -2.849329      2.364290
  H       7.015330     -4.624597      4.081816
  H       5.485854     -6.594288      4.134301
  H       3.626985     -6.766926      2.493010
  H       2.061529     -2.630500     -0.560516
  H       0.245416     -1.121679      0.170970
  H      -6.870592     -5.554846      5.701784
  H      -8.412203     -4.662907      5.644631
  H      -8.155409     -6.038408      4.558514
  H      -6.722501     -3.326820      4.532138
  H      -7.633776     -3.200894      2.172334
  H      -8.687136     -4.578461      2.564302
  H     -10.706803     -4.268760      3.836113
  H     -12.280873     -2.766297      5.006513
  H     -11.471113      0.856861      5.789396
  H     -12.830588     -0.010826      5.066170
  H     -14.330706     -1.225742      6.432796
  H     -14.981340     -2.121393      8.657396
  H     -13.365540     -2.047825     10.554304
  H     -11.098485     -1.070799     10.206985
  H     -10.448900     -0.191858      7.977150
  H      -9.407057      0.427131      4.782117
  H      -7.824474     -1.078156      3.616006
  H      -4.634577     -6.160304      6.645675
  H      -3.040854     -6.804462      7.108131
  H      -3.822511     -5.587209      8.127182
  H      -3.691069     -3.890838      6.400778
  H      -1.409551     -3.325592      6.379507
  H      -1.850701     -4.036506      7.940413
  H      -1.143774     -6.569461      8.321429
  H       0.768911     -8.106242      8.088042
  H       3.413614     -7.735535      5.443260
  H       2.642968     -8.918714      6.515813
  H       3.340320     -9.154756      8.817710
  H       4.951656     -8.585739     10.619027
  H       6.510515     -6.660010     10.339784
  H       6.442131     -5.311566      8.243228
  H       4.817565     -5.872187      6.455933
  H       2.443323     -5.563215      5.046013
  H       0.515435     -4.047306      5.248313
  N      -4.443843     -2.143891      4.595786
  H      -4.904568     -2.244048      5.506870
  H      -5.033052     -1.500786      4.055347
  H      -3.567052     -1.642588      4.776717
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.485606266333
  N      -3.176671     -3.328013      1.894803
  C      -2.783784     -4.257060      0.827833
  C      -2.574404     -5.639941      1.413385
  N      -3.645489     -5.944723      2.405330
  C      -4.919488     -6.332799      1.733713
  C      -6.097069     -6.066806      2.655441
  N      -5.889525     -4.781204      3.321915
  Mo     -4.051413     -4.098590      3.498018
  N      -2.945900     -5.005932      4.856088
  C      -2.292068     -6.251774      4.427040
  C      -3.190477     -6.945133      3.414812
  H      -2.117480     -6.929091      5.275482
  H      -1.296621     -6.043418      3.998976
  H      -4.087783     -7.326796      3.920797
  H      -2.684278     -7.785904      2.909577
  H      -7.017746     -6.057460      2.046348
  H      -6.217922     -6.882376      3.393276
  H      -5.003916     -5.706007      0.835740
  H      -4.872424     -7.388162      1.416397
  H      -1.835860     -3.945806      0.361859
  H      -3.542407     -4.275892      0.022847
  H      -1.616654     -5.665626      1.948485
  H      -2.556679     -6.418367      0.631568
  C      -3.050381     -1.501272      0.178540
  C      -2.894793     -1.903120      1.647494
  C      -1.517174     -1.476303      2.235636
  C      -0.359574     -2.335015      1.810732
  C      -0.051705     -3.492374      2.540351
  C       0.979036     -4.344178      2.153654
  C       1.747714     -4.067437      1.015122
  C       2.899932     -4.965031      0.612716
  C       4.036349     -4.912867      1.612791
  C       4.851530     -3.776602      1.706324
  C       5.863932     -3.701884      2.664107
  C       6.079406     -4.765404      3.545638
  C       5.280062     -5.907088      3.456048
  C       4.264666     -5.975452      2.498322
  C       1.452378     -2.904228      0.290914
  C       0.418033     -2.048684      0.681050
  C      -7.629937     -5.161004      5.078766
  C      -7.058972     -4.220924      4.012068
  C      -8.146738     -3.749127      3.010501
  C      -9.141694     -2.820427      3.656317
  C     -10.403836     -3.272270      4.068750
  C     -11.298973     -2.420314      4.713628
  C     -10.968468     -1.080665      4.962886
  C     -11.947472     -0.156075      5.657340
  C     -12.354359     -0.650448      7.028526
  C     -13.620487     -1.207031      7.249386
  C     -13.980762     -1.690111      8.510828
  C     -13.075977     -1.619807      9.571559
  C     -11.810256     -1.062191      9.363681
  C     -11.454101     -0.584049      8.102354
  C      -9.710882     -0.625324      4.547034
  C      -8.813110     -1.481098      3.905627
  C      -3.625737     -5.876429      7.089119
  C      -2.995109     -4.726402      6.298729
  C      -1.642875     -4.238467      6.892963
  C      -0.461606     -5.165729      6.765102
  C      -0.352380     -6.337967      7.531029
  C       0.730112     -7.203695      7.372767
  C       1.756310     -6.919236      6.460673
  C       2.967102     -7.819434      6.331746
  C       3.985994     -7.553155      7.422350
  C       4.027071     -8.346052      8.576494
  C       4.936440     -8.071327      9.601123
  C       5.819532     -6.995453      9.484651
  C       5.787851     -6.198185      8.336859
  C       4.876882     -6.475708      7.316268
  C       1.665188     -5.735311      5.718694
  C       0.576094     -4.876441      5.868529
  H      -4.024101     -1.825478     -0.215102
  H      -2.260727     -1.927299     -0.455388
  H      -2.993436     -0.407064      0.089674
  H      -3.649199     -1.323219      2.205814
  H      -1.340035     -0.422836      1.965345
  H      -1.596944     -1.518459      3.334754
  H      -0.644803     -3.730186      3.425607
  H       1.196843     -5.224351      2.764721
  H       3.257852     -4.647423     -0.378506
  H       2.554508     -6.006154      0.517626
  H       4.690918     -2.940212      1.020739
  H       6.494181     -2.811810      2.718064
  H       6.874665     -4.708777      4.291338
  H       5.454056     -6.751627      4.125781
  H       3.648956     -6.876205      2.419170
  H       2.046048     -2.660418     -0.593909
  H       0.219501     -1.143670      0.101074
  H      -6.835898     -5.509861      5.755184
  H      -8.388392     -4.638361      5.677820
  H      -8.116193     -6.037779      4.626622
  H      -6.711206     -3.312604      4.531146
  H      -7.639122     -3.243765      2.173619
  H      -8.674958     -4.624211      2.600991
  H     -10.688940     -4.310718      3.879749
  H     -12.272068     -2.802713      5.031630
  H     -11.494675      0.844211      5.739320
  H     -12.849506     -0.045651      5.033989
  H     -14.335293     -1.254960      6.423630
  H     -14.973727     -2.117295      8.665351
  H     -13.356429     -1.991803     10.558771
  H     -11.100485     -0.995626     10.191036
  H     -10.462870     -0.150142      7.944294
  H      -9.436565      0.418582      4.721071
  H      -7.844297     -1.092577      3.575226
  H      -4.597621     -6.144726      6.650064
  H      -2.996487     -6.776438      7.106018
  H      -3.788212     -5.571672      8.133076
  H      -3.674591     -3.864891      6.415097
  H      -1.396561     -3.280849      6.407316
  H      -1.829460     -4.019574      7.958314
  H      -1.120950     -6.575781      8.270199
  H       0.788663     -8.108663      7.982955
  H       3.430807     -7.653761      5.347193
  H       2.655799     -8.874066      6.375100
  H       3.344787     -9.195110      8.669264
  H       4.958448     -8.703311     10.491335
  H       6.533158     -6.781059     10.282378
  H       6.477519     -5.357570      8.234691
  H       4.849772     -5.842083      6.426490
  H       2.463029     -5.473459      5.018128
  H       0.542829     -3.954321      5.284921
  N      -4.442260     -2.124145      4.576816
  H      -4.896464     -2.215751      5.492444
  H      -5.041948     -1.494568      4.031416
  H      -3.569886     -1.610447      4.745702
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.485948110892
  N      -3.185240     -3.322597      1.892777
  C      -2.794613     -4.252812      0.826265
  C      -2.571685     -5.631963      1.415247
  N      -3.634206     -5.940235      2.415291
  C      -4.910719     -6.337884      1.754191
  C      -6.083615     -6.074553      2.682934
  N      -5.879071     -4.784430      3.341685
  Mo     -4.043646     -4.092587      3.504986
  N      -2.927389     -4.991505      4.860246
  C      -2.268148     -6.234179      4.430961
  C      -3.166982     -6.935164      3.424465
  H      -2.085334     -6.909161      5.279743
  H      -1.275717     -6.020776      3.997876
  H      -4.059100     -7.321328      3.936228
  H      -2.658426     -7.774116      2.918540
  H      -7.008398     -6.073756      2.079918
  H      -6.194548     -6.887256      3.425654
  H      -5.005184     -5.715276      0.854260
  H      -4.860615     -7.394325      1.440569
  H      -1.852003     -3.938177      0.351897
  H      -3.558994     -4.279548      0.026846
  H      -1.609560     -5.648262      1.943682
  H      -2.553001     -6.412901      0.635741
  C      -3.070585     -1.500203      0.171102
  C      -2.909134     -1.897439      1.640806
  C      -1.531423     -1.464217      2.223114
  C      -0.373466     -2.321876      1.797214
  C      -0.057217     -3.473179      2.533018
  C       0.977486     -4.321156      2.148550
  C       1.739941     -4.047884      1.005591
  C       2.896572     -4.942800      0.612726
  C       4.001393     -4.928518      1.648630
  C       4.736793     -3.758251      1.883283
  C       5.723042     -3.720973      2.869468
  C       5.991712     -4.856835      3.639851
  C       5.271425     -6.030837      3.410540
  C       4.280036     -6.062238      2.425112
  C       1.434150     -2.893330      0.272202
  C       0.397065     -2.040060      0.661224
  C      -7.620154     -5.147866      5.101724
  C      -7.051120     -4.219201      4.023546
  C      -8.139607     -3.762272      3.016136
  C      -9.139218     -2.831717      3.652407
  C     -10.398250     -3.285923      4.072024
  C     -11.296836     -2.431952      4.709669
  C     -10.973293     -1.087794      4.943575
  C     -11.955425     -0.160799      5.630803
  C     -12.362715     -0.646601      7.004972
  C     -13.628546     -1.202747      7.229104
  C     -13.988722     -1.678111      8.493611
  C     -13.084087     -1.600600      9.554096
  C     -11.818770     -1.043094      9.343010
  C     -11.462776     -0.572543      8.078687
  C      -9.719186     -0.629896      4.519742
  C      -8.817737     -1.487765      3.886111
  C      -3.595693     -5.865189      7.094004
  C      -2.971935     -4.711906      6.303482
  C      -1.618937     -4.223408      6.894613
  C      -0.440117     -5.153858      6.766651
  C      -0.329171     -6.323621      7.536129
  C       0.749610     -7.193236      7.372776
  C       1.769533     -6.915892      6.451294
  C       2.974609     -7.822686      6.315327
  C       4.005765     -7.555849      7.394330
  C       4.061252     -8.348771      8.547987
  C       4.983611     -8.074124      9.561034
  C       5.865532     -6.998378      9.433314
  C       5.819412     -6.201098      8.285892
  C       4.895368     -6.478361      7.276796
  C       1.678224     -5.733536      5.706339
  C       0.593327     -4.870004      5.864042
  H      -4.044430     -1.828542     -0.219077
  H      -2.281289     -1.925481     -0.463909
  H      -3.017497     -0.405991      0.079278
  H      -3.664225     -1.318919      2.199740
  H      -1.357970     -0.411151      1.948363
  H      -1.607157     -1.502690      3.322684
  H      -0.644817     -3.707173      3.423054
  H       1.205953     -5.195433      2.764411
  H       3.285737     -4.600548     -0.358812
  H       2.546472     -5.978082      0.477007
  H       4.533238     -2.865077      1.286245
  H       6.291015     -2.802873      3.034163
  H       6.765699     -4.829142      4.409455
  H       5.486681     -6.928069      3.994475
  H       3.720248     -6.984568      2.242059
  H       2.025316     -2.651719     -0.615078
  H       0.192919     -1.138766      0.077273
  H      -6.827005     -5.477548      5.788903
  H      -8.387984     -4.623245      5.687044
  H      -8.093911     -6.037052      4.660855
  H      -6.706367     -3.303829      4.532153
  H      -7.634021     -3.262178      2.174685
  H      -8.663262     -4.643717      2.614024
  H     -10.677787     -4.328106      3.894966
  H     -12.267087     -2.816458      5.034114
  H     -11.504519      0.840909      5.706829
  H     -12.856882     -0.056213      5.005484
  H     -14.343333     -1.256206      6.403539
  H     -14.981535     -2.105039      8.650666
  H     -13.364461     -1.966769     10.543634
  H     -11.109185     -0.970646     10.170189
  H     -10.471856     -0.138511      7.918100
  H      -9.450387      0.417488      4.681831
  H      -7.851708     -1.097373      3.549520
  H      -4.570166     -6.133617      6.660685
  H      -2.964523     -6.764132      7.103317
  H      -3.751834     -5.564114      8.140059
  H      -3.652967     -3.852144      6.424081
  H      -1.371354     -3.267959      6.404981
  H      -1.803424     -4.000787      7.959650
  H      -1.094082     -6.557387      8.280642
  H       0.809240     -8.096902      7.984976
  H       3.429089     -7.662764      5.325774
  H       2.659025     -8.875807      6.366302
  H       3.379998     -9.197834      8.649367
  H       5.016592     -8.706123     10.451065
  H       6.589235     -6.784329     10.222187
  H       6.507873     -5.360381      8.175112
  H       4.857018     -5.845541      6.386860
  H       2.469721     -5.478879      4.995157
  H       0.560417     -3.946873      5.282247
  N      -4.443676     -2.118401      4.579278
  H      -4.894495     -2.210838      5.496711
  H      -5.050347     -1.495000      4.034134
  H      -3.575260     -1.596460      4.744572
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.486260353896
  N      -3.193518     -3.312422      1.894271
  C      -2.805316     -4.243651      0.827970
  C      -2.568851     -5.619292      1.420284
  N      -3.621891     -5.930895      2.429042
  C      -4.900626     -6.339928      1.779646
  C      -6.067205     -6.080380      2.717539
  N      -5.867885     -4.783573      3.364821
  Mo     -4.035665     -4.081272      3.514986
  N      -2.906816     -4.971070      4.866452
  C      -2.241832     -6.210657      4.437490
  C      -3.140927     -6.920263      3.437090
  H      -2.050158     -6.883043      5.286474
  H      -1.252874     -5.992575      3.998651
  H      -4.026674     -7.312299      3.955431
  H      -2.629261     -7.756427      2.929865
  H      -6.997566     -6.093280      2.123483
  H      -6.162658     -6.888838      3.467123
  H      -5.007819     -5.721567      0.878181
  H      -4.846467     -7.397335      1.469936
  H      -1.868291     -3.925673      0.344932
  H      -3.575666     -4.278424      0.034529
  H      -1.602760     -5.625531      1.941942
  H      -2.549032     -6.402902      0.643481
  C      -3.090312     -1.493482      0.167694
  C      -2.923667     -1.886679      1.637962
  C      -1.546237     -1.446162      2.215477
  C      -0.386384     -2.301746      1.790354
  C      -0.063363     -3.447837      2.531456
  C       0.973955     -4.292829      2.148138
  C       1.732333     -4.021721      1.002078
  C       2.889004     -4.918656      0.615667
  C       3.964268     -4.952584      1.682430
  C       4.624696     -3.772693      2.054595
  C       5.587889     -3.781394      3.063379
  C       5.907301     -4.973892      3.721138
  C       5.260231     -6.156011      3.356709
  C       4.292233     -6.142509      2.347213
  C       1.419743     -2.873154      0.262707
  C       0.379666     -2.022560      0.650518
  C      -7.611647     -5.133489      5.123622
  C      -7.043402     -4.214124      4.037150
  C      -8.130131     -3.770262      3.022525
  C      -9.137919     -2.841355      3.648138
  C     -10.393938     -3.300663      4.071292
  C     -11.299214     -2.446974      4.699832
  C     -10.985596     -1.098278      4.920675
  C     -11.974609     -0.171759      5.598858
  C     -12.383680     -0.650994      6.974848
  C     -13.650166     -1.204911      7.200597
  C     -14.011753     -1.673953      8.467101
  C     -13.107843     -1.592354      9.527910
  C     -11.841833     -1.037018      9.315160
  C     -11.484465     -0.572750      8.048905
  C      -9.734749     -0.635192      4.492850
  C      -8.826603     -1.492700      3.868267
  C      -3.558220     -5.837482      7.107197
  C      -2.940425     -4.686051      6.309349
  C      -1.583893     -4.196581      6.891032
  C      -0.410365     -5.134406      6.767501
  C      -0.301171     -6.297109      7.547720
  C       0.770049     -7.175743      7.383182
  C       1.782667     -6.916011      6.448523
  C       2.976056     -7.837292      6.307915
  C       4.026468     -7.566396      7.367137
  C       4.102976     -8.353949      8.523175
  C       5.045120     -8.075699      9.516975
  C       5.926118     -7.002055      9.366905
  C       5.858945     -6.210255      8.216632
  C       4.914996     -6.490697      7.227040
  C       1.695110     -5.739376      5.693879
  C       0.618158     -4.866052      5.854871
  H      -4.064754     -1.824278     -0.218997
  H      -2.302193     -1.919255     -0.468433
  H      -3.039311     -0.399430      0.073256
  H      -3.679973     -1.309982      2.197307
  H      -1.377022     -0.393644      1.936051
  H      -1.619097     -1.481016      3.315364
  H      -0.647122     -3.678962      3.424793
  H       1.209676     -5.164749      2.764639
  H       3.310277     -4.554053     -0.334502
  H       2.529808     -5.944539      0.437147
  H       4.378739     -2.835273      1.548370
  H       6.096838     -2.854433      3.336167
  H       6.661766     -4.982275      4.510461
  H       5.511718     -7.093744      3.856707
  H       3.784492     -7.069501      2.063818
  H       2.008699     -2.633481     -0.626607
  H       0.170075     -1.124892      0.062908
  H      -6.820803     -5.442989      5.822815
  H      -8.391774     -4.610082      5.693546
  H      -8.068986     -6.035457      4.691504
  H      -6.702108     -3.292626      4.536878
  H      -7.623613     -3.271560      2.180727
  H      -8.645699     -4.657325      2.622262
  H     -10.665634     -4.346589      3.904343
  H     -12.266903     -2.835185      5.027570
  H     -11.528322      0.832374      5.670466
  H     -12.874523     -0.075135      4.970069
  H     -14.364363     -1.261746      6.374730
  H     -15.005074     -2.099301      8.625365
  H     -13.389299     -1.953780     10.518903
  H     -11.132745     -0.961431     10.142512
  H     -10.492963     -0.140475      7.887006
  H      -9.473848      0.415759      4.644496
  H      -7.863331     -1.098603      3.528079
  H      -4.538737     -6.102914      6.685714
  H      -2.929184     -6.738041      7.108022
  H      -3.700864     -5.536369      8.155175
  H      -3.620746     -3.826087      6.432538
  H      -1.333204     -3.247422      6.390622
  H      -1.763953     -3.962713      7.954345
  H      -1.062176     -6.519207      8.299935
  H       0.828521     -8.074187      8.003180
  H       3.417248     -7.695315      5.309755
  H       2.650213     -8.886079      6.378779
  H       3.421942     -9.200951      8.641968
  H       5.094152     -8.703315     10.409405
  H       6.665190     -6.785563     10.140751
  H       6.546379     -5.371047      8.088606
  H       4.860430     -5.863315      6.334202
  H       2.480671     -5.499395      4.970952
  H       0.587662     -3.945874      5.268106
  N      -4.444906     -2.106505      4.586109
  H      -4.893498     -2.201426      5.504407
  H      -5.057563     -1.488822      4.041050
  H      -3.580622     -1.577032      4.749448
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.486550068532
  N      -3.209845     -3.299975      1.899007
  C      -2.825489     -4.229051      0.829597
  C      -2.572468     -5.602504      1.420989
  N      -3.612326     -5.921148      2.440862
  C      -4.894486     -6.342684      1.806825
  C      -6.050933     -6.090977      2.759508
  N      -5.858619     -4.786611      3.394001
  Mo     -4.029983     -4.072392      3.528286
  N      -2.882698     -4.954893      4.870077
  C      -2.211732     -6.189648      4.436861
  C      -3.112676     -6.906860      3.443254
  H      -2.008358     -6.861180      5.283843
  H      -1.227746     -5.965182      3.990041
  H      -3.989265     -7.308209      3.969919
  H      -2.597651     -7.737480      2.930647
  H      -6.989603     -6.121986      2.179672
  H      -6.123007     -6.895057      3.516365
  H      -5.019659     -5.726729      0.906006
  H      -4.835304     -7.400239      1.498659
  H      -1.895712     -3.905440      0.336499
  H      -3.603720     -4.270818      0.044185
  H      -1.601304     -5.598487      1.933238
  H      -2.552659     -6.386859      0.645028
  C      -3.123140     -1.478983      0.172668
  C      -2.948282     -1.872583      1.641916
  C      -1.570835     -1.424675      2.213968
  C      -0.408379     -2.275390      1.786086
  C      -0.077577     -3.418867      2.527917
  C       0.961759     -4.259190      2.140822
  C       1.715365     -3.985040      0.992226
  C       2.869311     -4.884258      0.605759
  C       3.920941     -4.971532      1.693694
  C       4.517530     -3.802329      2.188855
  C       5.468460     -3.861619      3.207067
  C       5.837671     -5.095421      3.753430
  C       5.250726     -6.265962      3.269950
  C       4.296396     -6.202387      2.249126
  C       1.396309     -2.838651      0.252960
  C       0.352620     -1.993523      0.643460
  C      -7.611008     -5.124709      5.144735
  C      -7.038784     -4.212830      4.054385
  C      -8.119166     -3.777439      3.029819
  C      -9.135872     -2.850168      3.642830
  C     -10.389967     -3.313619      4.067107
  C     -11.302375     -2.459618      4.684716
  C     -10.997865     -1.106936      4.893290
  C     -11.994302     -0.180617      5.560825
  C     -12.406580     -0.652680      6.938401
  C     -13.676705     -1.197011      7.166292
  C     -14.041442     -1.658533      8.434656
  C     -13.136986     -1.579009      9.495080
  C     -11.867152     -1.033408      9.280052
  C     -11.506696     -0.576627      8.012035
  C      -9.749190     -0.639653      4.463940
  C      -8.834005     -1.497333      3.849980
  C      -3.506914     -5.812423      7.121207
  C      -2.896477     -4.664419      6.312471
  C      -1.533166     -4.174120      6.877624
  C      -0.365953     -5.121010      6.760901
  C      -0.258083     -6.271979      7.558284
  C       0.806571     -7.159230      7.398918
  C       1.813392     -6.920655      6.452449
  C       2.997509     -7.854638      6.318412
  C       4.055311     -7.580785      7.369550
  C       4.149173     -8.373798      8.520333
  C       5.099721     -8.094068      9.505831
  C       5.971700     -7.013736      9.352135
  C       5.886801     -6.216333      8.206809
  C       4.934517     -6.497905      7.225766
  C       1.728600     -5.754770      5.680847
  C       0.657796     -4.872724      5.837383
  H      -4.098982     -1.810850     -0.209504
  H      -2.337689     -1.903391     -0.467528
  H      -3.074264     -0.384855      0.079010
  H      -3.705331     -1.300253      2.204841
  H      -1.407810     -0.371881      1.932222
  H      -1.639541     -1.459073      3.314084
  H      -0.656404     -3.650598      3.424341
  H       1.205904     -5.131714      2.753110
  H       3.318399     -4.499388     -0.323889
  H       2.499127     -5.898239      0.384886
  H       4.229701     -2.833509      1.772041
  H       5.927467     -2.942033      3.576203
  H       6.581749     -5.144054      4.551072
  H       5.536042     -7.233627      3.688413
  H       3.832983     -7.120470      1.875921
  H       1.982852     -2.596452     -0.637218
  H       0.136610     -1.097233      0.056171
  H      -6.826013     -5.414698      5.858706
  H      -8.406273     -4.604516      5.696251
  H      -8.048847     -6.038726      4.717867
  H      -6.700879     -3.287001      4.548328
  H      -7.607047     -3.278329      2.191640
  H      -8.625932     -4.668095      2.626416
  H     -10.654395     -4.362815      3.909698
  H     -12.268510     -2.850392      5.013856
  H     -11.552662      0.825877      5.628040
  H     -12.892031     -0.092204      4.927831
  H     -14.391153     -1.252658      6.340632
  H     -15.037530     -2.076623      8.594517
  H     -13.420838     -1.934773     10.487383
  H     -11.157419     -0.959716     10.106959
  H     -10.512154     -0.152223      7.848345
  H      -9.495594      0.414397      4.605683
  H      -7.872533     -1.100606      3.507961
  H      -4.497160     -6.070435      6.718304
  H      -2.883814     -6.716915      7.107868
  H      -3.627265     -5.512058      8.172158
  H      -3.574305     -3.803258      6.441157
  H      -1.279538     -3.234098      6.361674
  H      -1.705610     -3.923728      7.938311
  H      -1.014530     -6.477999      8.319560
  H       0.865247     -8.047869      8.032842
  H       3.435581     -7.730198      5.316506
  H       2.661548     -8.898875      6.405800
  H       3.474397     -9.225338      8.641991
  H       5.162155     -8.725723     10.394520
  H       6.717191     -6.796309     10.119474
  H       6.566922     -5.371548      8.076324
  H       4.866502     -5.867598      6.336073
  H       2.509661     -5.532135      4.947607
  H       0.628250     -3.959758      5.239304
  N      -4.447716     -2.100551      4.604078
  H      -4.894516     -2.202983      5.522372
  H      -5.066030     -1.486242      4.061685
  H      -3.587784     -1.564434      4.768452
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.486793779457
  N      -3.236480     -3.299606      1.917245
  C      -2.856248     -4.227138      0.845014
  C      -2.584421     -5.597680      1.436307
  N      -3.608328     -5.923281      2.469776
  C      -4.894374     -6.361120      1.855238
  C      -6.037007     -6.118070      2.827076
  N      -5.855241     -4.802156      3.441395
  Mo     -4.030721     -4.074192      3.556678
  N      -2.860333     -4.946201      4.886966
  C      -2.182143     -6.175666      4.449653
  C      -3.085444     -6.903705      3.465445
  H      -1.964301     -6.844900      5.294600
  H      -1.204626     -5.944228      3.992413
  H      -3.949863     -7.316551      4.003096
  H      -2.566078     -7.727361      2.946468
  H      -6.986305     -6.176027      2.267521
  H      -6.076074     -6.913746      3.594948
  H      -5.042731     -5.748779      0.955446
  H      -4.828724     -7.418967      1.549814
  H      -1.935076     -3.897158      0.340237
  H      -3.643508     -4.277834      0.069227
  H      -1.607863     -5.581303      1.937610
  H      -2.564981     -6.383653      0.662286
  C      -3.177152     -1.477581      0.188857
  C      -2.987859     -1.870266      1.656671
  C      -1.609925     -1.410208      2.218359
  C      -0.442236     -2.251216      1.784984
  C      -0.096401     -3.390474      2.526851
  C       0.949206     -4.219790      2.133736
  C       1.695992     -3.936758      0.982408
  C       2.852760     -4.830405      0.594616
  C       3.896176     -4.946956      1.688825
  C       4.454988     -3.789471      2.251914
  C       5.416484     -3.876351      3.258034
  C       5.833030     -5.127234      3.725210
  C       5.277769     -6.285835      3.179786
  C       4.315148     -6.194660      2.169053
  C       1.362630     -2.794451      0.244144
  C       0.310205     -1.962234      0.638566
  C      -7.626418     -5.124523      5.173223
  C      -7.042231     -4.221318      4.082882
  C      -8.108170     -3.790568      3.041588
  C      -9.135112     -2.862258      3.634495
  C     -10.389786     -3.326158      4.056299
  C     -11.310136     -2.468098      4.655929
  C     -11.012709     -1.111615      4.849099
  C     -12.017481     -0.182067      5.499112
  C     -12.435265     -0.639694      6.880008
  C     -13.713240     -1.162462      7.112962
  C     -14.083902     -1.608586      8.385058
  C     -13.177454     -1.535079      9.444012
  C     -11.899363     -1.011493      9.223627
  C     -11.533064     -0.570129      7.952037
  C      -9.763656     -0.643948      4.421973
  C      -8.840818     -1.505427      3.825226
  C      -3.449343     -5.779057      7.156963
  C      -2.843776     -4.642761      6.326993
  C      -1.468644     -4.152468      6.864300
  C      -0.309590     -5.110398      6.752471
  C      -0.200526     -6.246720      7.570217
  C       0.855063     -7.144607      7.413529
  C       1.851238     -6.932283      6.449735
  C       3.021699     -7.883678      6.320027
  C       4.079915     -7.626746      7.375115
  C       4.192544     -8.456120      8.497846
  C       5.145453     -8.195659      9.486488
  C       6.000716     -7.098581      9.363590
  C       5.896612     -6.264677      8.246084
  C       4.942262     -6.526854      7.262154
  C       1.767325     -5.779561      5.658604
  C       0.704949     -4.886742      5.812717
  H      -4.155735     -1.811256     -0.184385
  H      -2.397050     -1.900869     -0.458269
  H      -3.131265     -0.383518      0.094894
  H      -3.744939     -1.303812      2.225495
  H      -1.458532     -0.356930      1.932710
  H      -1.671015     -1.443672      3.318791
  H      -0.667121     -3.626097      3.427512
  H       1.208497     -5.092143      2.739674
  H       3.315463     -4.435752     -0.324479
  H       2.479179     -5.838043      0.350008
  H       4.128878     -2.808605      1.896985
  H       5.846130     -2.965424      3.679745
  H       6.586270     -5.198350      4.512101
  H       5.593407     -7.266069      3.543708
  H       3.877047     -7.104481      1.749285
  H       1.944682     -2.545007     -0.646768
  H       0.081403     -1.068710      0.052188
  H      -6.853043     -5.393741      5.907584
  H      -8.440930     -4.608123      5.699329
  H      -8.040271     -6.051096      4.749574
  H      -6.707569     -3.292161      4.572699
  H      -7.582341     -3.291240      2.212160
  H      -8.604670     -4.682990      2.629820
  H     -10.648398     -4.378359      3.911014
  H     -12.276995     -2.857908      4.983634
  H     -11.580568      0.826997      5.557407
  H     -12.911976     -0.105211      4.860312
  H     -14.428877     -1.214162      6.288282
  H     -15.085931     -2.010246      8.548734
  H     -13.465815     -1.878986     10.439015
  H     -11.187623     -0.943188     10.049063
  H     -10.532040     -0.163454      7.784171
  H      -9.515804      0.412878      4.551232
  H      -7.878937     -1.109519      3.483920
  H      -4.454645     -6.021445      6.782809
  H      -2.841541     -6.693087      7.126784
  H      -3.534711     -5.475250      8.210244
  H      -3.514673     -3.776704      6.459861
  H      -1.213614     -3.225403      6.326455
  H      -1.626262     -3.879198      7.921440
  H      -0.947730     -6.432351      8.345280
  H       0.916411     -8.021026      8.063831
  H       3.464687     -7.769487      5.318927
  H       2.668504     -8.921835      6.410521
  H       3.529934     -9.320048      8.595375
  H       5.222432     -8.855255     10.353275
  H       6.747796     -6.896074     10.133226
  H       6.563514     -5.406202      8.140162
  H       4.859868     -5.869486      6.393727
  H       2.540828     -5.577809      4.911790
  H       0.672184     -3.984668      5.198377
  N      -4.455987     -2.104784      4.638796
  H      -4.902743     -2.217486      5.555654
  H      -5.078274     -1.492461      4.099129
  H      -3.600294     -1.563523      4.807041
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.486912895664
  N      -3.251534     -3.299066      1.922657
  C      -2.870631     -4.228772      0.852586
  C      -2.585623     -5.595059      1.447977
  N      -3.599605     -5.923155      2.490219
  C      -4.887582     -6.373917      1.889393
  C      -6.020576     -6.135650      2.873642
  N      -5.847983     -4.810597      3.471568
  Mo     -4.026838     -4.071305      3.571642
  N      -2.840676     -4.930807      4.897337
  C      -2.157538     -6.158066      4.460373
  C      -3.061705     -6.896456      3.484671
  H      -1.930571     -6.822897      5.306108
  H      -1.184217     -5.923080      3.996339
  H      -3.918149     -7.315567      4.029994
  H      -2.538756     -7.716630      2.963962
  H      -6.976793     -6.214116      2.328964
  H      -6.035858     -6.923142      3.650439
  H      -5.051766     -5.766582      0.988912
  H      -4.816281     -7.432644      1.588486
  H      -1.954814     -3.894186      0.341049
  H      -3.662430     -4.288702      0.082130
  H      -1.606274     -5.569271      1.942912
  H      -2.566071     -6.384392      0.677614
  C      -3.217421     -1.485157      0.184581
  C      -3.015722     -1.868956      1.653057
  C      -1.637881     -1.395078      2.202867
  C      -0.466781     -2.234329      1.775225
  C      -0.111286     -3.360890      2.532071
  C       0.939500     -4.186787      2.147700
  C       1.682303     -3.913669      0.990732
  C       2.841468     -4.808875      0.615071
  C       3.861045     -4.960404      1.727757
  C       4.345224     -3.824277      2.394577
  C       5.288685     -3.941206      3.414548
  C       5.761838     -5.202157      3.791873
  C       5.279348     -6.340415      3.144396
  C       4.335501     -6.218534      2.119211
  C       1.338965     -2.784533      0.237669
  C       0.280293     -1.955769      0.623129
  C      -7.630856     -5.129113      5.189792
  C      -7.039650     -4.227967      4.102237
  C      -8.096348     -3.798576      3.050894
  C      -9.128118     -2.868621      3.632052
  C     -10.383981     -3.331481      4.051256
  C     -11.308218     -2.470518      4.640382
  C     -11.013090     -1.112599      4.826236
  C     -12.022046     -0.180398      5.465437
  C     -12.450081     -0.632295      6.845042
  C     -13.735501     -1.137726      7.074220
  C     -14.116377     -1.577159      8.345579
  C     -13.212715     -1.514266      9.407424
  C     -11.926874     -1.008574      9.190587
  C     -11.550448     -0.573892      7.919824
  C      -9.762841     -0.646029      4.401763
  C      -8.836516     -1.510145      3.814503
  C      -3.414691     -5.745003      7.178084
  C      -2.807988     -4.618100      6.335129
  C      -1.426306     -4.127446      6.857347
  C      -0.268635     -5.087004      6.741607
  C      -0.154488     -6.220464      7.562706
  C       0.897630     -7.120895      7.399019
  C       1.884375     -6.915004      6.424141
  C       3.047185     -7.874348      6.284378
  C       4.109854     -7.635746      7.339108
  C       4.241823     -8.497658      8.434620
  C       5.200447     -8.256486      9.422740
  C       6.041760     -7.146374      9.326261
  C       5.918115     -6.279951      8.235790
  C       4.958415     -6.522886      7.252542
  C       1.797180     -5.763724      5.631599
  C       0.738677     -4.867938      5.792895
  H      -4.197188     -1.824699     -0.179879
  H      -2.440439     -1.908215     -0.466267
  H      -3.176956     -0.391459      0.085083
  H      -3.773291     -1.304990      2.223809
  H      -1.494518     -0.344462      1.904059
  H      -1.694079     -1.416531      3.303755
  H      -0.677124     -3.587342      3.438154
  H       1.209613     -5.048890      2.762898
  H       3.330923     -4.403817     -0.285699
  H       2.464475     -5.807443      0.339355
  H       3.971609     -2.837148      2.111883
  H       5.659358     -3.046094      3.917853
  H       6.502434     -5.297103      4.587897
  H       5.637110     -7.328900      3.439750
  H       3.956493     -7.113417      1.618471
  H       1.917918     -2.542092     -0.656977
  H       0.042863     -1.072359      0.025158
  H      -6.865524     -5.386575      5.936567
  H      -8.457835     -4.617721      5.700908
  H      -8.028677     -6.062431      4.765525
  H      -6.708457     -3.297533      4.591924
  H      -7.561643     -3.299735      2.227037
  H      -8.588352     -4.691063      2.634215
  H     -10.640675     -4.384778      3.911706
  H     -12.276282     -2.858765      4.966028
  H     -11.585157      0.828695      5.522994
  H     -12.911938     -0.105355      4.820115
  H     -14.448570     -1.181811      6.247041
  H     -15.123962     -1.965543      8.506233
  H     -13.508959     -1.853013     10.401738
  H     -11.216978     -0.949181     10.018120
  H     -10.543427     -0.181610      7.754646
  H      -9.516966      0.411807      4.525195
  H      -7.873610     -1.115796      3.474630
  H      -4.428325     -5.975557      6.819327
  H      -2.818934     -6.666347      7.140460
  H      -3.480254     -5.438153      8.231833
  H      -3.474171     -3.748249      6.467560
  H      -1.174074     -3.204216      6.312090
  H      -1.575223     -3.846704      7.913685
  H      -0.893666     -6.401144      8.346137
  H       0.964106     -7.994810      8.052059
  H       3.488829     -7.757575      5.282857
  H       2.685191     -8.909910      6.369193
  H       3.589900     -9.371632      8.511196
  H       5.292623     -8.941171     10.268156
  H       6.793085     -6.958660     10.095302
  H       6.574106     -5.410987      8.150784
  H       4.860832     -5.840747      6.405063
  H       2.565538     -5.565584      4.879072
  H       0.699831     -3.968537      5.174943
  N      -4.459384     -2.101366      4.650856
  H      -4.905677     -2.218054      5.567243
  H      -5.085387     -1.493386      4.110899
  H      -3.607410     -1.554732      4.819420
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487131668784
  N      -3.275005     -3.303790      1.958266
  C      -2.896931     -4.231648      0.885442
  C      -2.598935     -5.596100      1.479266
  N      -3.600581     -5.929929      2.531421
  C      -4.892317     -6.391353      1.946549
  C      -6.011626     -6.159644      2.947949
  N      -5.847974     -4.825215      3.528833
  Mo     -4.028949     -4.078233      3.614422
  N      -2.823224     -4.930254      4.928753
  C      -2.137477     -6.154782      4.487496
  C      -3.045139     -6.899727      3.519766
  H      -1.901339     -6.817606      5.332180
  H      -1.168514     -5.917038      4.016245
  H      -3.891947     -7.327388      4.073121
  H      -2.520009     -7.714285      2.992734
  H      -6.977009     -6.261123      2.424154
  H      -5.997101     -6.938435      3.733075
  H      -5.075491     -5.786266      1.048086
  H      -4.816326     -7.449931      1.646591
  H      -1.987578     -3.890873      0.366541
  H      -3.695116     -4.297123      0.122088
  H      -1.616404     -5.564032      1.966472
  H      -2.581691     -6.386177      0.709979
  C      -3.274083     -1.489951      0.219084
  C      -3.052643     -1.871446      1.685119
  C      -1.671781     -1.386331      2.218802
  C      -0.497617     -2.220751      1.789013
  C      -0.137215     -3.344696      2.547682
  C       0.913377     -4.168956      2.160682
  C       1.654723     -3.894851      1.001858
  C       2.808024     -4.795170      0.620357
  C       3.835478     -4.967714      1.722935
  C       4.337454     -3.846947      2.402443
  C       5.292700     -3.988712      3.408930
  C       5.759708     -5.259334      3.759343
  C       5.260521     -6.382287      3.097826
  C       4.306142     -6.235143      2.086466
  C       1.308910     -2.765720      0.250368
  C       0.247006     -1.941166      0.636132
  C      -7.666109     -5.136397      5.207825
  C      -7.046628     -4.234728      4.137937
  C      -8.074815     -3.790638      3.064334
  C      -9.115670     -2.858593      3.624556
  C     -10.380300     -3.317672      4.020844
  C     -11.312410     -2.453556      4.592167
  C     -11.016039     -1.096699      4.783871
  C     -12.033676     -0.162971      5.405878
  C     -12.487121     -0.615158      6.777359
  C     -13.787704     -1.087405      6.989763
  C     -14.193553     -1.524785      8.254039
  C     -13.299836     -1.493178      9.325413
  C     -11.998449     -1.021694      9.125048
  C     -11.597203     -0.589039      7.861428
  C      -9.757130     -0.633931      4.382153
  C      -8.823373     -1.500969      3.811309
  C      -3.365061     -5.723876      7.224985
  C      -2.763926     -4.607357      6.363263
  C      -1.372953     -4.114059      6.858125
  C      -0.213409     -5.070049      6.730686
  C      -0.083871     -6.200317      7.554339
  C       0.971577     -7.094784      7.381864
  C       1.944390     -6.888133      6.392859
  C       3.107113     -7.845295      6.240637
  C       4.160881     -7.637805      7.310527
  C       4.338586     -8.573759      8.336207
  C       5.292813     -8.366225      9.336403
  C       6.083227     -7.215868      9.321845
  C       5.913342     -6.275062      8.301416
  C       4.958598     -6.484638      7.306408
  C       1.840775     -5.740949      5.597335
  C       0.780624     -4.849606      5.768349
  H      -4.257568     -1.832002     -0.132657
  H      -2.504694     -1.911249     -0.441747
  H      -3.237623     -0.396325      0.118348
  H      -3.807535     -1.312808      2.264433
  H      -1.538029     -0.337010      1.911712
  H      -1.718926     -1.400832      3.320125
  H      -0.700534     -3.571465      3.455162
  H       1.186974     -5.031247      2.773379
  H       3.300201     -4.394603     -0.281015
  H       2.420098     -5.788069      0.338445
  H       3.966875     -2.853001      2.141529
  H       5.675960     -3.105293      3.923064
  H       6.510491     -5.373968      4.542740
  H       5.614738     -7.378132      3.370419
  H       3.918660     -7.118532      1.572501
  H       1.885694     -2.521422     -0.644915
  H       0.004203     -1.060410      0.036615
  H      -6.921595     -5.392136      5.975758
  H      -8.508993     -4.628062      5.695185
  H      -8.047623     -6.070972      4.771335
  H      -6.717427     -3.309076      4.638038
  H      -7.514047     -3.287545      2.260833
  H      -8.559404     -4.676374      2.625273
  H     -10.637839     -4.369994      3.876850
  H     -12.287725     -2.837798      4.900030
  H     -11.596275      0.845406      5.471715
  H     -12.912228     -0.085151      4.745642
  H     -14.492344     -1.108354      6.154671
  H     -15.212487     -1.887552      8.401380
  H     -13.615370     -1.830460     10.314114
  H     -11.295658     -0.987960      9.959861
  H     -10.577995     -0.224566      7.709021
  H      -9.510243      0.422969      4.510130
  H      -7.853212     -1.110438      3.488487
  H      -4.391230     -5.938238      6.893069
  H      -2.785465     -6.654735      7.171890
  H      -3.397108     -5.416120      8.279938
  H      -3.424400     -3.733658      6.498544
  H      -1.131476     -3.193988      6.303213
  H      -1.504770     -3.824944      7.914426
  H      -0.810940     -6.380928      8.348640
  H       1.052771     -7.964601      8.038591
  H       3.558179     -7.706332      5.246014
  H       2.742412     -8.881995      6.296384
  H       3.726556     -9.479142      8.348009
  H       5.420899     -9.108259     10.126754
  H       6.830632     -7.053506     10.100183
  H       6.529491     -5.373871      8.281111
  H       4.824828     -5.744469      6.514172
  H       2.601192     -5.539948      4.838219
  H       0.725909     -3.955598      5.143885
  N      -4.462935     -2.111320      4.703300
  H      -4.914524     -2.239484      5.615285
  H      -5.086406     -1.499654      4.165084
  H      -3.612618     -1.565833      4.881877
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487310121510
  N      -3.292584     -3.293387      1.983235
  C      -2.918506     -4.217732      0.905658
  C      -2.606726     -5.581285      1.494888
  N      -3.594955     -5.922447      2.557452
  C      -4.890998     -6.391289      1.987586
  C      -5.997820     -6.166755      3.004398
  N      -5.838679     -4.828148      3.578366
  Mo     -4.021679     -4.073440      3.646693
  N      -2.793481     -4.918994      4.945282
  C      -2.107970     -6.141352      4.497035
  C      -3.022224     -6.890270      3.538275
  H      -1.861676     -6.802782      5.339956
  H      -1.144080     -5.901183      4.016886
  H      -3.859624     -7.324899      4.100145
  H      -2.497427     -7.699966      3.003553
  H      -6.970666     -6.281073      2.497482
  H      -5.961924     -6.942206      3.791985
  H      -5.090466     -5.786293      1.092449
  H      -4.811818     -7.449043      1.685610
  H      -2.016258     -3.869626      0.379274
  H      -3.723600     -4.287201      0.149967
  H      -1.619989     -5.545030      1.972694
  H      -2.593878     -6.370633      0.724936
  C      -3.325265     -1.477697      0.245820
  C      -3.083407     -1.858805      1.708539
  C      -1.698680     -1.365267      2.225490
  C      -0.526593     -2.202282      1.794772
  C      -0.166930     -3.323809      2.557820
  C       0.876350     -4.155559      2.168330
  C       1.613874     -3.890222      1.004239
  C       2.753743     -4.803724      0.615502
  C       3.775011     -5.019919      1.715565
  C       4.282146     -3.929904      2.439482
  C       5.232668     -4.117530      3.443429
  C       5.689798     -5.403689      3.746121
  C       5.186642     -6.496493      3.038509
  C       4.236503     -6.303229      2.031453
  C       1.272042     -2.760579      0.252034
  C       0.214796     -1.930232      0.638657
  C      -7.686469     -5.138658      5.223941
  C      -7.042065     -4.233091      4.173148
  C      -8.045254     -3.772055      3.082585
  C      -9.094804     -2.841316      3.628097
  C     -10.368429     -3.299414      3.995682
  C     -11.309342     -2.436390      4.553652
  C     -11.012626     -1.081939      4.761591
  C     -12.040649     -0.150951      5.369606
  C     -12.527983     -0.615473      6.725329
  C     -13.842698     -1.060075      6.907359
  C     -14.281326     -1.507275      8.157145
  C     -13.406555     -1.513495      9.244308
  C     -12.090936     -1.070506      9.074162
  C     -11.657039     -0.627975      7.824965
  C      -9.744567     -0.620226      4.389000
  C      -8.802388     -1.485974      3.830178
  C      -3.296299     -5.693687      7.257332
  C      -2.706467     -4.586102      6.375863
  C      -1.306848     -4.089716      6.841569
  C      -0.146433     -5.043412      6.706727
  C      -0.005993     -6.168930      7.535448
  C       1.054062     -7.057452      7.362485
  C       2.020244     -6.850087      6.366803
  C       3.187373     -7.800989      6.213700
  C       4.224643     -7.616762      7.303716
  C       4.446636     -8.612324      8.262191
  C       5.390013     -8.430242      9.277790
  C       6.124793     -7.245803      9.346035
  C       5.909894     -6.244832      8.393527
  C       4.966294     -6.429226      7.383492
  C       1.903632     -5.709393      5.564383
  C       0.839398     -4.823291      5.735900
  H      -4.311961     -1.822907     -0.093631
  H      -2.563084     -1.895203     -0.425698
  H      -3.294095     -0.383904      0.145497
  H      -3.834579     -1.305749      2.297705
  H      -1.569825     -0.318641      1.907662
  H      -1.736748     -1.369360      3.327189
  H      -0.727402     -3.544214      3.468663
  H       1.148210     -5.016949      2.782842
  H       3.259314     -4.399917     -0.277213
  H       2.348018     -5.783315      0.312291
  H       3.918783     -2.924352      2.215941
  H       5.619436     -3.257284      3.992923
  H       6.436313     -5.554115      4.527279
  H       5.534482     -7.504405      3.271411
  H       3.848338     -7.163217      1.479917
  H       1.845789     -2.521619     -0.646526
  H      -0.027939     -1.051880      0.035679
  H      -6.959617     -5.400291      6.006437
  H      -8.538878     -4.631697      5.695709
  H      -8.059514     -6.069991      4.773438
  H      -6.714563     -3.313859      4.686234
  H      -7.462372     -3.262445      2.299342
  H      -8.522529     -4.650321      2.620980
  H     -10.626412     -4.349693      3.838724
  H     -12.292105     -2.819108      4.838646
  H     -11.602301      0.855579      5.455245
  H     -12.903745     -0.063140      4.690533
  H     -14.532094     -1.052519      6.059492
  H     -15.310757     -1.848471      8.280565
  H     -13.747483     -1.858614     10.221733
  H     -11.402395     -1.067384      9.921339
  H     -10.626635     -0.286922      7.696085
  H      -9.497196      0.434845      4.529876
  H      -7.824810     -1.096622      3.529259
  H      -4.332744     -5.897814      6.952393
  H      -2.728462     -6.631176      7.191763
  H      -3.297109     -5.383469      8.312003
  H      -3.361941     -3.709294      6.514861
  H      -1.075700     -3.174076      6.275204
  H      -1.421890     -3.790015      7.896936
  H      -0.726506     -6.348479      8.335795
  H       1.145909     -7.922084      8.024602
  H       3.653410     -7.640615      5.229140
  H       2.824532     -8.839681      6.240490
  H       3.878173     -9.544138      8.208808
  H       5.552514     -9.218404     10.015288
  H       6.863092     -7.102347     10.136589
  H       6.481944     -5.316058      8.439016
  H       4.796650     -5.641557      6.645824
  H       2.660584     -5.506630      4.802276
  H       0.773272     -3.935490      5.103824
  N      -4.454845     -2.111682      4.748081
  H      -4.908341     -2.250986      5.657352
  H      -5.077976     -1.496238      4.214069
  H      -3.605465     -1.567424      4.933527
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487456907703
  N      -3.295146     -3.281785      1.987216
  C      -2.920875     -4.206489      0.909382
  C      -2.604908     -5.569402      1.498512
  N      -3.588429     -5.910935      2.565881
  C      -4.886506     -6.380355      2.000644
  C      -5.991109     -6.156127      3.019995
  N      -5.828186     -4.820064      3.599587
  Mo     -4.011434     -4.062111      3.656042
  N      -2.769346     -4.900758      4.945524
  C      -2.089572     -6.126589      4.497801
  C      -3.010853     -6.876929      3.546408
  H      -1.840028     -6.784337      5.342784
  H      -1.127803     -5.890195      4.011617
  H      -3.845651     -7.309269      4.113740
  H      -2.489559     -7.688227      3.010642
  H      -6.965326     -6.265062      2.514367
  H      -5.957597     -6.934889      3.804579
  H      -5.088249     -5.774953      1.106284
  H      -4.807758     -7.437769      1.697400
  H      -2.020744     -3.855542      0.381272
  H      -3.727404     -4.278017      0.155509
  H      -1.616071     -5.533747      1.972024
  H      -2.596406     -6.359308      0.729098
  C      -3.347915     -1.469205      0.245756
  C      -3.095710     -1.846907      1.707563
  C      -1.709799     -1.345984      2.215750
  C      -0.540402     -2.187949      1.787483
  C      -0.183328     -3.308314      2.554223
  C       0.855553     -4.146315      2.165687
  C       1.591952     -3.888149      0.999119
  C       2.724138     -4.807803      0.603573
  C       3.724685     -5.074317      1.710628
  C       4.222972     -4.022601      2.494416
  C       5.155758     -4.262871      3.504122
  C       5.606466     -5.563111      3.750303
  C       5.114828     -6.618181      2.979712
  C       4.178732     -6.372922      1.971159
  C       1.253238     -2.759246      0.244653
  C       0.200176     -1.922898      0.629849
  C      -7.690966     -5.133401      5.230160
  C      -7.031431     -4.223279      4.193117
  C      -8.022124     -3.746178      3.097233
  C      -9.076385     -2.819815      3.640965
  C     -10.356744     -3.279179      3.982542
  C     -11.303388     -2.421511      4.538865
  C     -11.005830     -1.071161      4.771540
  C     -12.041186     -0.146769      5.376749
  C     -12.558019     -0.634007      6.713459
  C     -13.881132     -1.065879      6.862352
  C     -14.348033     -1.533857      8.094122
  C     -13.493541     -1.573982      9.196509
  C     -12.169802     -1.143981      9.059594
  C     -11.707658     -0.680652      7.828209
  C      -9.730791     -0.608271      4.425553
  C      -8.782912     -1.468703      3.868234
  C      -3.245022     -5.644839      7.273873
  C      -2.662118     -4.551214      6.370551
  C      -1.254284     -4.056096      6.810716
  C      -0.098701     -5.015495      6.679938
  C       0.043215     -6.129481      7.523949
  C       1.102284     -7.020770      7.361440
  C       2.065947     -6.827789      6.360316
  C       3.233874     -7.778491      6.219470
  C       4.261419     -7.595882      7.318894
  C       4.513090     -8.613111      8.246807
  C       5.451738     -8.434947      9.267531
  C       6.152526     -7.232723      9.371463
  C       5.907994     -6.209760      8.449931
  C       4.968702     -6.390327      7.435290
  C       1.945505     -5.700652      5.539618
  C       0.883152     -4.810383      5.702085
  H      -4.334500     -1.820327     -0.087924
  H      -2.587153     -1.882938     -0.429738
  H      -3.323373     -0.375402      0.143714
  H      -3.846275     -1.297087      2.300181
  H      -1.582062     -0.302264      1.888301
  H      -1.743968     -1.339143      3.317478
  H      -0.744221     -3.523836      3.466276
  H       1.122984     -5.005591      2.785166
  H       3.249119     -4.384782     -0.268965
  H       2.309417     -5.771882      0.264926
  H       3.868410     -3.005541      2.312713
  H       5.534922     -3.431512      4.101319
  H       6.337067     -5.754084      4.537484
  H       5.460162     -7.636929      3.164156
  H       3.801253     -7.203001      1.368616
  H       1.825682     -2.525015     -0.656003
  H      -0.039524     -1.045681      0.024053
  H      -6.971115     -5.412885      6.012728
  H      -8.538832     -4.621272      5.704484
  H      -8.074290     -6.054363      4.767415
  H      -6.702298     -3.310998      4.717626
  H      -7.427942     -3.229635      2.327187
  H      -8.495970     -4.617899      2.619905
  H     -10.615459     -4.326267      3.806671
  H     -12.291441     -2.805123      4.803438
  H     -11.601263      0.856483      5.488827
  H     -12.890603     -0.042952      4.682809
  H     -14.554699     -1.032028      6.002516
  H     -15.383589     -1.864745      8.191522
  H     -13.856398     -1.935421     10.160021
  H     -11.496819     -1.167861      9.918827
  H     -10.670763     -0.350632      7.725396
  H      -9.482180      0.443605      4.586618
  H      -7.799519     -1.078280      3.588450
  H      -4.287197     -5.845629      6.987128
  H      -2.684875     -6.587150      7.210306
  H      -3.227237     -5.323224      8.324961
  H      -3.310400     -3.668692      6.506002
  H      -1.026064     -3.150331      6.227389
  H      -1.355149     -3.738793      7.862537
  H      -0.674870     -6.296338      8.329142
  H       1.196203     -7.875515      8.035950
  H       3.709147     -7.617434      5.239443
  H       2.871349     -8.817614      6.240581
  H       3.971040     -9.558512      8.165590
  H       5.636513     -9.239745      9.981403
  H       6.886637     -7.091565     10.166334
  H       6.452822     -5.266651      8.524047
  H       4.775372     -5.584974      6.723229
  H       2.700285     -5.509238      4.771980
  H       0.814834     -3.933042      5.056010
  N      -4.440882     -2.100454      4.759719
  H      -4.893060     -2.241971      5.669249
  H      -5.064435     -1.483909      4.227608
  H      -3.590332     -1.558087      4.944503
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487613089974
  N      -3.264212     -3.281044      1.965774
  C      -2.883030     -4.213409      0.896424
  C      -2.588912     -5.577285      1.494491
  N      -3.590709     -5.903763      2.550219
  C      -4.884340     -6.359637      1.964131
  C      -6.008224     -6.120797      2.958732
  N      -5.830862     -4.795975      3.558374
  Mo     -4.009282     -4.049291      3.628899
  N      -2.784458     -4.887868      4.932426
  C      -2.116253     -6.125271      4.500648
  C      -3.038347     -6.870058      3.545296
  H      -1.883187     -6.778390      5.354027
  H      -1.147266     -5.903122      4.022057
  H      -3.886832     -7.284242      4.106032
  H      -2.523042     -7.693752      3.022685
  H      -6.970970     -6.198316      2.425514
  H      -6.017440     -6.909385      3.734551
  H      -5.059159     -5.753595      1.064648
  H      -4.812476     -7.418089      1.662939
  H      -1.972052     -3.872161      0.380712
  H      -3.678531     -4.279345      0.130588
  H      -1.605091     -5.553058      1.979515
  H      -2.581328     -6.369772      0.727607
  C      -3.294717     -1.477875      0.213374
  C      -3.055636     -1.849912      1.678866
  C      -1.670414     -1.353487      2.195277
  C      -0.503614     -2.199310      1.767689
  C      -0.151002     -3.325500      2.528363
  C       0.889750     -4.162991      2.140810
  C       1.629724     -3.900040      0.978373
  C       2.764783     -4.811876      0.571025
  C       3.750611     -5.104512      1.683544
  C       4.280713     -4.069497      2.467835
  C       5.196929     -4.341459      3.484834
  C       5.602192     -5.655662      3.735857
  C       5.081596     -6.694380      2.961553
  C       4.158408     -6.418242      1.949230
  C       1.292652     -2.767573      0.228101
  C       0.241356     -1.929643      0.614130
  C      -7.682263     -5.118747      5.204924
  C      -7.026347     -4.202042      4.170898
  C      -8.027473     -3.711510      3.089900
  C      -9.078006     -2.793868      3.655386
  C     -10.359589     -3.257631      3.985995
  C     -11.303861     -2.411164      4.563235
  C     -11.003275     -1.067095      4.827107
  C     -12.036864     -0.154572      5.453366
  C     -12.556882     -0.672791      6.777105
  C     -13.876508     -1.121211      6.908755
  C     -14.346084     -1.619722      8.127417
  C     -13.497981     -1.674202      9.234236
  C     -12.178305     -1.227064      9.114937
  C     -11.713370     -0.733241      7.896372
  C      -9.726959     -0.599699      4.492096
  C      -8.780942     -1.449459      3.915665
  C      -3.280355     -5.609149      7.264484
  C      -2.690342     -4.525152      6.354997
  C      -1.283376     -4.033404      6.799278
  C      -0.132002     -4.998488      6.680658
  C       0.002704     -6.104772      7.535769
  C       1.059881     -7.000873      7.387751
  C       2.028577     -6.820146      6.389297
  C       3.198579     -7.769496      6.263833
  C       4.229650     -7.562503      7.355777
  C       4.486328     -8.559990      8.303835
  C       5.430388     -8.360972      9.315407
  C       6.132657     -7.157207      9.390280
  C       5.883628     -6.153551      8.448999
  C       4.938308     -6.355011      7.443470
  C       1.912732     -5.702982      5.554307
  C       0.853802     -4.806218      5.704749
  H      -4.278439     -1.830275     -0.127406
  H      -2.527999     -1.895069     -0.453322
  H      -3.268631     -0.384565      0.106313
  H      -3.808011     -1.293829      2.263055
  H      -1.536377     -0.309953      1.869719
  H      -1.708947     -1.346111      3.296836
  H      -0.717359     -3.546369      3.435961
  H       1.149499     -5.022996      2.763043
  H       3.295335     -4.360256     -0.283315
  H       2.356214     -5.768781      0.206625
  H       3.968411     -3.039615      2.279712
  H       5.600200     -3.522401      4.083377
  H       6.314973     -5.870247      4.533501
  H       5.393413     -7.724221      3.145549
  H       3.756949     -7.234960      1.343529
  H       1.866817     -2.529941     -0.670748
  H       0.007921     -1.047528      0.012957
  H      -6.950829     -5.432204      5.963469
  H      -8.503905     -4.594501      5.711270
  H      -8.103136     -6.019109      4.734626
  H      -6.689451     -3.296889      4.702875
  H      -7.441186     -3.187400      2.318787
  H      -8.506322     -4.578773      2.609532
  H     -10.620534     -4.300134      3.787134
  H     -12.292295     -2.799125      4.819947
  H     -11.595124      0.844818      5.589593
  H     -12.885234     -0.033006      4.760942
  H     -14.545645     -1.075195      6.045968
  H     -15.378927     -1.962800      8.211407
  H     -13.862906     -2.059453     10.187756
  H     -11.510533     -1.261536      9.977939
  H     -10.679435     -0.389807      7.807650
  H      -9.475157      0.447258      4.678757
  H      -7.796128     -1.054839      3.646791
  H      -4.316779     -5.821257      6.965217
  H      -2.714150     -6.549048      7.224089
  H      -3.280864     -5.271762      8.310792
  H      -3.335529     -3.638717      6.476668
  H      -1.049196     -3.133109      6.209373
  H      -1.386116     -3.708315      7.848734
  H      -0.720861     -6.261991      8.338144
  H       1.147119     -7.849919      8.070303
  H       3.670397     -7.622657      5.280029
  H       2.840980     -8.809907      6.302268
  H       3.942886     -9.506346      8.245981
  H       5.617950     -9.150516     10.045493
  H       6.870897     -6.999388     10.178298
  H       6.428771     -5.209094      8.500657
  H       4.740595     -5.562949      6.717904
  H       2.667892     -5.523253      4.783922
  H       0.793409     -3.934803      5.050230
  N      -4.431568     -2.076243      4.714297
  H      -4.884539     -2.203131      5.625611
  H      -5.050256     -1.460836      4.175194
  H      -3.575810     -1.539813      4.892223
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487710261780
  N      -3.253987     -3.280026      1.939302
  C      -2.869105     -4.221420      0.879262
  C      -2.579196     -5.580587      1.489600
  N      -3.585146     -5.896051      2.544790
  C      -4.875868     -6.357118      1.957394
  C      -6.004536     -6.110572      2.944595
  N      -5.827547     -4.783239      3.537543
  Mo     -4.006909     -4.033361      3.605849
  N      -2.783161     -4.859098      4.918113
  C      -2.117105     -6.102357      4.501231
  C      -3.038236     -6.853799      3.550463
  H      -1.889475     -6.747811      5.361752
  H      -1.145865     -5.887584      4.023694
  H      -3.889818     -7.259116      4.113169
  H      -2.523918     -7.684486      3.038216
  H      -6.963832     -6.188609      2.405271
  H      -6.020636     -6.894690      3.724680
  H      -5.046530     -5.758674      1.052097
  H      -4.802645     -7.417960      1.665398
  H      -1.955371     -3.885539      0.364948
  H      -3.660992     -4.292734      0.110272
  H      -1.596617     -5.553520      1.976989
  H      -2.570434     -6.379384      0.729394
  C      -3.278554     -1.494578      0.168710
  C      -3.045901     -1.851999      1.638861
  C      -1.664174     -1.346891      2.157056
  C      -0.492036     -2.189386      1.738037
  C      -0.137548     -3.311368      2.503378
  C       0.910095     -4.144350      2.124218
  C       1.656080     -3.879801      0.966734
  C       2.796675     -4.787906      0.565175
  C       3.752604     -5.117366      1.693821
  C       4.272843     -4.107057      2.516039
  C       5.168539     -4.411380      3.542056
  C       5.562488     -5.733918      3.765306
  C       5.048616     -6.748746      2.955690
  C       4.147344     -6.440314      1.932943
  C       1.316901     -2.751377      0.210957
  C       0.258283     -1.918635      0.587790
  C      -7.669030     -5.110495      5.194048
  C      -7.020892     -4.192037      4.156685
  C      -8.030566     -3.701844      3.083535
  C      -9.082646     -2.792692      3.659102
  C     -10.359787     -3.264751      3.994926
  C     -11.304571     -2.426228      4.582804
  C     -11.009415     -1.081795      4.851085
  C     -12.043619     -0.177868      5.488942
  C     -12.550848     -0.705456      6.813931
  C     -13.867014     -1.161452      6.953623
  C     -14.324391     -1.668516      8.173366
  C     -13.467368     -1.724129      9.273271
  C     -12.151154     -1.269306      9.145935
  C     -11.698415     -0.766987      7.926275
  C      -9.737919     -0.605920      4.510083
  C      -8.791000     -1.448076      3.924259
  C      -3.286838     -5.553837      7.256549
  C      -2.689948     -4.482130      6.337267
  C      -1.280928     -3.993591      6.779184
  C      -0.135643     -4.967763      6.672697
  C      -0.007548     -6.065050      7.540328
  C       1.043117     -6.970088      7.401267
  C       2.011211     -6.808164      6.399099
  C       3.173487     -7.767900      6.283086
  C       4.203882     -7.563466      7.376167
  C       4.472647     -8.570499      8.310500
  C       5.418124     -8.376150      9.321598
  C       6.109659     -7.167191      9.409992
  C       5.847723     -6.153408      8.483116
  C       4.901006     -6.350353      7.477945
  C       1.903114     -5.699350      5.552125
  C       0.850606     -4.793329      5.694256
  H      -4.260112     -1.851658     -0.173344
  H      -2.508060     -1.917693     -0.489814
  H      -3.253336     -0.402421      0.051134
  H      -3.801982     -1.291352      2.214133
  H      -1.533310     -0.305056      1.824944
  H      -1.706411     -1.332180      3.258337
  H      -0.708164     -3.532633      3.408029
  H       1.168964     -5.001699      2.750209
  H       3.349923     -4.315762     -0.263166
  H       2.392346     -5.732631      0.165764
  H       3.970298     -3.070531      2.350194
  H       5.564087     -3.610840      4.170089
  H       6.258062     -5.973453      4.570992
  H       5.349050     -7.785323      3.119496
  H       3.748389     -7.238968      1.302258
  H       1.896039     -2.512269     -0.684306
  H       0.024696     -1.038780     -0.016550
  H      -6.929785     -5.431973      5.941718
  H      -8.480636     -4.583134      5.713098
  H      -8.102080     -6.006078      4.725553
  H      -6.681836     -3.287397      4.688082
  H      -7.451726     -3.171789      2.310775
  H      -8.506724     -4.570370      2.603124
  H     -10.616213     -4.307773      3.793195
  H     -12.289098     -2.820558      4.844614
  H     -11.606155      0.823043      5.627288
  H     -12.897580     -0.057999      4.803195
  H     -14.543372     -1.114320      6.096591
  H     -15.354737     -2.017356      8.263675
  H     -13.822723     -2.116192     10.227584
  H     -11.476513     -1.304295     10.003510
  H     -10.667142     -0.417297      7.831549
  H      -9.490250      0.441337      4.700269
  H      -7.809826     -1.047032      3.651828
  H      -4.323659     -5.764915      6.957551
  H      -2.724706     -6.496361      7.227371
  H      -3.288359     -5.205139      8.299106
  H      -3.330791     -3.591568      6.449395
  H      -1.040051     -3.102120      6.178616
  H      -1.382635     -3.655582      7.824617
  H      -0.731361     -6.208383      8.345011
  H       1.125600     -7.811607      8.093624
  H       3.648929     -7.630920      5.299499
  H       2.807806     -8.805169      6.327162
  H       3.936906     -9.520543      8.242452
  H       5.615064     -9.173368     10.040751
  H       6.849151     -7.012953     10.197486
  H       6.383792     -5.204457      8.545822
  H       4.692817     -5.550009      6.764486
  H       2.656215     -5.535774      4.776381
  H       0.797417     -3.927134      5.032239
  N      -4.433516     -2.048867      4.669864
  H      -4.887029     -2.165762      5.582140
  H      -5.052091     -1.440098      4.123336
  H      -3.577717     -1.510585      4.841889
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487819461698
  N      -3.244385     -3.285616      1.901129
  C      -2.853012     -4.238639      0.854232
  C      -2.569182     -5.591305      1.481479
  N      -3.582133     -5.892763      2.534073
  C      -4.868442     -6.361785      1.944227
  C      -6.003637     -6.105905      2.921608
  N      -5.828704     -4.774196      3.503602
  Mo     -4.010008     -4.019343      3.570776
  N      -2.789743     -4.827556      4.896786
  C      -2.125969     -6.078692      4.500592
  C      -3.044309     -6.838765      3.554903
  H      -1.907110     -6.714300      5.370464
  H      -1.151122     -5.874049      4.026067
  H      -3.901016     -7.231454      4.119130
  H      -2.531323     -7.679532      3.057926
  H      -6.958265     -6.187299      2.374260
  H      -6.026855     -6.882696      3.708537
  H      -5.034023     -5.774691      1.030593
  H      -4.792406     -7.426063      1.665753
  H      -1.934881     -3.909940      0.342929
  H      -3.638886     -4.317569      0.079805
  H      -1.589037     -5.559232      1.973360
  H      -2.556526     -6.398634      0.730457
  C      -3.247641     -1.519918      0.110341
  C      -3.032848     -1.861197      1.587082
  C      -1.658819     -1.348123      2.116273
  C      -0.475608     -2.180285      1.708275
  C      -0.119786     -3.301504      2.472680
  C       0.942178     -4.121731      2.104012
  C       1.702827     -3.842385      0.960678
  C       2.858921     -4.737177      0.569481
  C       3.772417     -5.111838      1.719296
  C       4.286863     -4.128905      2.577995
  C       5.150815     -4.470063      3.619394
  C       5.517136     -5.803581      3.823266
  C       5.004966     -6.791725      2.980402
  C       4.138212     -6.446193      1.939591
  C       1.361558     -2.714307      0.204242
  C       0.287607     -1.896437      0.568564
  C      -7.652122     -5.107476      5.177975
  C      -7.018850     -4.187103      4.132467
  C      -8.042612     -3.701328      3.071355
  C      -9.094405     -2.801279      3.660837
  C     -10.363519     -3.283461      4.012544
  C     -11.307138     -2.452480      4.612978
  C     -11.019076     -1.105730      4.877489
  C     -12.051778     -0.209173      5.528468
  C     -12.534495     -0.738038      6.862057
  C     -13.844607     -1.204152      7.023352
  C     -14.278852     -1.711586      8.251398
  C     -13.404392     -1.757497      9.338039
  C     -12.094029     -1.292459      9.189037
  C     -11.664450     -0.789814      7.961137
  C      -9.755927     -0.619703      4.520222
  C      -8.809973     -1.454445      3.922379
  C      -3.308372     -5.489363      7.242334
  C      -2.699775     -4.433767      6.312249
  C      -1.288929     -3.949655      6.754923
  C      -0.152000     -4.936414      6.665420
  C      -0.029674     -6.018742      7.552650
  C       1.011969     -6.935878      7.424865
  C       1.974310     -6.803839      6.412842
  C       3.124402     -7.779575      6.307292
  C       4.162755     -7.573211      7.392488
  C       4.461574     -8.591007      8.305646
  C       5.417923     -8.397797      9.306753
  C       6.089946     -7.178806      9.406461
  C       5.796859     -6.153767      8.501402
  C       4.839526     -6.349655      7.506114
  C       1.873859     -5.708839      5.547258
  C       0.831331     -4.789495      5.679871
  H      -4.224771     -1.881066     -0.239920
  H      -2.468889     -1.950359     -0.533504
  H      -3.221365     -0.429123     -0.018553
  H      -3.795807     -1.294110      2.147334
  H      -1.532462     -0.305793      1.783654
  H      -1.710967     -1.332327      3.217168
  H      -0.698994     -3.531400      3.369456
  H       1.200650     -4.979640      2.728731
  H       3.442058     -4.234292     -0.219082
  H       2.468802     -5.665037      0.118976
  H       4.004102     -3.084225      2.429689
  H       5.541547     -3.690166      4.275835
  H       6.188649     -6.071405      4.640402
  H       5.281192     -7.836899      3.131251
  H       3.737872     -7.224841      1.285328
  H       1.952900     -2.463338     -0.679745
  H       0.053530     -1.015932     -0.034605
  H      -6.899834     -5.436897      5.909174
  H      -8.449629     -4.576987      5.715282
  H      -8.100884     -5.998415      4.715145
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  H      -7.477229     -3.165559      2.292499
  H      -8.516655     -4.573230      2.595006
  H     -10.614216     -4.328283      3.813156
  H     -12.285239     -2.854260      4.887326
  H     -11.619952      0.795163      5.659298
  H     -12.916507     -0.097904      4.854987
  H     -14.534880     -1.164381      6.177098
  H     -15.304850     -2.068350      8.358592
  H     -13.741663     -2.150083     10.298672
  H     -11.405894     -1.319295     10.036125
  H     -10.637799     -0.431469      7.849913
  H      -9.514267      0.429633      4.706505
  H      -7.835689     -1.045302      3.637562
  H      -4.344265     -5.700880      6.939971
  H      -2.749832     -6.434271      7.231648
  H      -3.316172     -5.124589      8.279392
  H      -3.335266     -3.537845      6.411889
  H      -1.037626     -3.069802      6.141715
  H      -1.391546     -3.595370      7.794696
  H      -0.750113     -6.140549      8.363973
  H       1.091430     -7.763871      8.133740
  H       3.597551     -7.663012      5.319597
  H       2.747251     -8.811783      6.368188
  H       3.940147     -9.548354      8.228858
  H       5.638426     -9.203720     10.009176
  H       6.838068     -7.025531     10.185912
  H       6.316689     -5.196471      8.573681
  H       4.606290     -5.540292      6.810681
  H       2.623146     -5.567992      4.763786
  H       0.786386     -3.931813      5.006123
  N      -4.446946     -2.020273      4.603412
  H      -4.898734     -2.122740      5.518259
  H      -5.068701     -1.423391      4.047501
  H      -3.592841     -1.475740      4.764427
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487890123542
  N      -3.240843     -3.295387      1.884868
  C      -2.843781     -4.254774      0.846320
  C      -2.564885     -5.603690      1.484058
  N      -3.584201     -5.897355      2.532446
  C      -4.867338     -6.370223      1.938665
  C      -6.007506     -6.109141      2.909070
  N      -5.834235     -4.775174      3.485671
  Mo     -4.016818     -4.017807      3.554510
  N      -2.800548     -4.815425      4.890307
  C      -2.138235     -6.071683      4.507070
  C      -3.054006     -6.836584      3.563250
  H      -1.925982     -6.701414      5.382765
  H      -1.160692     -5.873649      4.035734
  H      -3.914664     -7.221419      4.127025
  H      -2.541767     -7.683684      3.076226
  H      -6.959005     -6.192564      2.356382
  H      -6.035311     -6.881921      3.699653
  H      -5.028664     -5.789561      1.020143
  H      -4.789498     -7.436393      1.667894
  H      -1.922095     -3.930294      0.338562
  H      -3.624508     -4.338296      0.067079
  H      -1.587489     -5.568588      1.981114
  H      -2.547923     -6.416059      0.738611
  C      -3.221000     -1.537635      0.086140
  C      -3.023701     -1.872486      1.566778
  C      -1.655740     -1.358929      2.108884
  C      -0.464048     -2.181015      1.704955
  C      -0.108110     -3.306656      2.462044
  C       0.965713     -4.114110      2.097977
  C       1.738093     -3.816412      0.967525
  C       2.907320     -4.696991      0.579736
  C       3.792063     -5.107998      1.738995
  C       4.312979     -4.146962      2.618783
  C       5.154130     -4.518774      3.668237
  C       5.490138     -5.862285      3.859614
  C       4.969781     -6.828561      2.996889
  C       4.126598     -6.452162      1.947221
  C       1.395573     -2.683939      0.217463
  C       0.309992     -1.879897      0.576394
  C      -7.648582     -5.112868      5.168397
  C      -7.022674     -4.190296      4.119903
  C      -8.052236     -3.705615      3.064586
  C      -9.102691     -2.808191      3.660318
  C     -10.368182     -3.293439      4.021073
  C     -11.310257     -2.464087      4.626205
  C     -11.024010     -1.116248      4.887103
  C     -12.054727     -0.220813      5.542834
  C     -12.526427     -0.746779      6.881516
  C     -13.834664     -1.213962      7.054406
  C     -14.258816     -1.717906      8.287442
  C     -13.375954     -1.759252      9.367472
  C     -12.067240     -1.293269      9.206795
  C     -11.647785     -0.794094      7.973957
  C      -9.764455     -0.627289      4.521176
  C      -8.820238     -1.460228      3.917952
  C      -3.328938     -5.459193      7.239761
  C      -2.714389     -4.412226      6.303740
  C      -1.304099     -3.927717      6.748473
  C      -0.168540     -4.917108      6.664998
  C      -0.044359     -5.992837      7.560160
  C       0.995146     -6.912923      7.434680
  C       1.951823     -6.792072      6.415852
  C       3.097038     -7.773386      6.309992
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  C       5.457824     -8.406807      9.253650
  C       6.100021     -7.173596      9.373238
  C       5.763195     -6.133351      8.501299
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  C       1.850262     -5.703094      5.542995
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  H      -4.194637     -1.898650     -0.273833
  H      -2.435468     -1.972304     -0.546464
  H      -3.191525     -0.447440     -0.047194
  H      -3.791654     -1.301229      2.115985
  H      -1.531971     -0.313838      1.783717
  H      -1.716249     -1.350674      3.209577
  H      -0.694314     -3.548890      3.351008
  H       1.225108     -4.975541      2.717160
  H       3.510006     -4.168483     -0.176688
  H       2.530419     -5.609164      0.087427
  H       4.052799     -3.094943      2.480865
  H       5.550301     -3.755640      4.340919
  H       6.145133     -6.153854      4.681955
  H       5.221929     -7.881118      3.138736
  H       3.720474     -7.213838      1.276825
  H       1.996343     -2.418640     -0.655924
  H       0.075078     -0.995656     -0.020994
  H      -6.889311     -5.448046      5.889698
  H      -8.438069     -4.581528      5.716599
  H      -8.106159     -6.000283      4.707301
  H      -6.680059     -3.284982      4.647808
  H      -7.492973     -3.167496      2.282927
  H      -8.526206     -4.578375      2.589510
  H     -10.617341     -4.339025      3.823860
  H     -12.285728     -2.867908      4.906975
  H     -11.624262      0.784844      5.668068
  H     -12.924410     -0.113599      4.875140
  H     -14.531511     -1.177892      6.213363
  H     -15.283517     -2.075584      8.403657
  H     -13.705347     -2.149206     10.331913
  H     -11.372500     -1.316457     10.048602
  H     -10.622454     -0.434836      7.853769
  H      -9.524687      0.423111      4.703864
  H      -7.849160     -1.048413      3.626046
  H      -4.363010     -5.674236      6.933605
  H      -2.769641     -6.403747      7.242588
  H      -3.343661     -5.083796      8.273013
  H      -3.348410     -3.514136      6.395391
  H      -1.049809     -3.051263      6.131763
  H      -1.408805     -3.568521      7.786208
  H      -0.761240     -6.107291      8.375788
  H       1.076825     -7.734739      8.150494
  H       3.563779     -7.665401      5.318030
  H       2.716567     -8.803854      6.379618
  H       3.989244     -9.567002      8.172910
  H       5.711966     -9.224595      9.930547
  H       6.858525     -7.021143     10.142753
  H       6.259063     -5.164742      8.589747
  H       4.524681     -5.507356      6.849683
  H       2.597088     -5.569378      4.756219
  H       0.766753     -3.926382      4.995353
  N      -4.462812     -2.010286      4.566783
  H      -4.909531     -2.103703      5.485116
  H      -5.090870     -1.423743      4.006897
  H      -3.611404     -1.458290      4.716773
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487946318630
  N      -3.238322     -3.311584      1.867012
  C      -2.834092     -4.277702      0.838093
  C      -2.559221     -5.621873      1.488469
  N      -3.586252     -5.907952      2.530920
  C      -4.865716     -6.384649      1.931700
  C      -6.011014     -6.119120      2.895222
  N      -5.840757     -4.782366      3.465823
  Mo     -4.025269     -4.021542      3.536671
  N      -2.815299     -4.807421      4.884845
  C      -2.153289     -6.068823      4.515782
  C      -3.064757     -6.839895      3.572827
  H      -1.947571     -6.692033      5.397581
  H      -1.172986     -5.876800      4.048410
  H      -3.929426     -7.217833      4.135166
  H      -2.552071     -7.692917      3.096572
  H      -6.959903     -6.207000      2.338575
  H      -6.040949     -6.887530      3.689903
  H      -5.022726     -5.809873      1.008729
  H      -4.785858     -7.452485      1.668082
  H      -1.909160     -3.957316      0.333495
  H      -3.609236     -4.368258      0.053896
  H      -1.585645     -5.581400      1.992652
  H      -2.535150     -6.440188      0.749787
  C      -3.190487     -1.561433      0.060814
  C      -3.016307     -1.889661      1.545830
  C      -1.657117     -1.375614      2.105530
  C      -0.454676     -2.183677      1.704107
  C      -0.094808     -3.314818      2.450836
  C       0.994816     -4.103148      2.090042
  C       1.778479     -3.779647      0.974589
  C       2.968090     -4.636306      0.593510
  C       3.824925     -5.072120      1.763167
  C       4.364745     -4.122382      2.644525
  C       5.179949     -4.513716      3.706985
  C       5.469664     -5.866606      3.910108
  C       4.929834     -6.820793      3.046294
  C       4.112506     -6.424545      1.983280
  C       1.430272     -2.642547      0.233852
  C       0.329495     -1.858689      0.588770
  C      -7.640296     -5.124623      5.162716
  C      -7.027354     -4.200980      4.107161
  C      -8.065994     -3.723609      3.058264
  C      -9.113750     -2.825668      3.658347
  C     -10.374065     -3.312200      4.035374
  C     -11.313251     -2.480929      4.642350
  C     -11.028603     -1.130408      4.890467
  C     -12.055633     -0.232252      5.548216
  C     -12.511886     -0.746428      6.896819
  C     -13.816655     -1.216265      7.087608
  C     -14.226770     -1.708485      8.330112
  C     -13.333093     -1.735255      9.401635
  C     -12.027490     -1.266846      9.222916
  C     -11.622063     -0.779364      7.980725
  C      -9.773901     -0.640459      4.509336
  C      -8.833047     -1.474917      3.902723
  C      -3.360545     -5.429763      7.237357
  C      -2.735692     -4.393425      6.295904
  C      -1.326432     -3.911030      6.747272
  C      -0.194579     -4.905408      6.672457
  C      -0.072378     -5.972958      7.577640
  C       0.960523     -6.901153      7.455336
  C       1.911543     -6.797519      6.429397
  C       3.045245     -7.791662      6.322505
  C       4.116864     -7.579576      7.374332
  C       4.509670     -8.623064      8.220441
  C       5.506551     -8.430069      9.181391
  C       6.125053     -7.185400      9.307570
  C       5.737956     -6.135029      8.469375
  C       4.740911     -6.330667      7.513908
  C       1.813261     -5.715256      5.547774
  C       0.781894     -4.783310      5.676620
  H      -4.159176     -1.922356     -0.312341
  H      -2.395948     -2.000325     -0.557262
  H      -3.157225     -0.471871     -0.077131
  H      -3.791692     -1.314946      2.080624
  H      -1.537636     -0.325976      1.793324
  H      -1.727727     -1.381185      3.205819
  H      -0.686619     -3.574731      3.331017
  H       1.261049     -4.968700      2.700447
  H       3.586745     -4.080711     -0.129945
  H       2.613170     -5.535016      0.061442
  H       4.139063     -3.063587      2.496837
  H       5.591994     -3.759741      4.380377
  H       6.105911     -6.173687      4.741415
  H       5.146671     -7.879893      3.198119
  H       3.693500     -7.176688      1.310229
  H       2.039691     -2.357964     -0.627354
  H       0.089658     -0.970197     -0.000372
  H      -6.871635     -5.457651      5.874970
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  H      -8.100509     -6.013372      4.706803
  H      -6.685165     -3.293132      4.630805
  H      -7.515470     -3.186212      2.269950
  H      -8.541070     -4.599179      2.589274
  H     -10.621827     -4.359828      3.847556
  H     -12.285138     -2.885379      4.934513
  H     -11.626694      0.775715      5.659578
  H     -12.932328     -0.133686      4.888429
  H     -14.521743     -1.191873      6.253021
  H     -15.248978     -2.068448      8.460315
  H     -13.651612     -2.115934     10.373412
  H     -11.324257     -1.278824     10.057884
  H     -10.599211     -0.418130      7.846335
  H      -9.536007      0.412173      4.681250
  H      -7.866466     -1.061847      3.597853
  H      -4.391896     -5.647493      6.924157
  H      -2.801485     -6.374292      7.257260
  H      -3.385220     -5.041968      8.265886
  H      -3.366902     -3.491882      6.376502
  H      -1.065412     -3.037468      6.129600
  H      -1.436685     -3.548637      7.783149
  H      -0.785748     -6.075539      8.397951
  H       1.040270     -7.716515      8.178716
  H       3.496259     -7.705749      5.321026
  H       2.655657     -8.816966      6.415055
  H       4.029395     -9.599862      8.122559
  H       5.799476     -9.255797      9.832493
  H       6.903777     -7.032158     10.056457
  H       6.214975     -5.157496      8.563340
  H       4.434543     -5.503150      6.870026
  H       2.558987     -5.593111      4.758220
  H       0.739094     -3.937032      4.988388
  N      -4.483000     -2.004821      4.525398
  H      -4.915382     -2.087298      5.451695
  H      -5.126308     -1.435105      3.965278
  H      -3.637065     -1.438990      4.654022
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487986814352
  N      -3.237941     -3.315442      1.876103
  C      -2.830322     -4.282933      0.850013
  C      -2.555238     -5.625423      1.504367
  N      -3.584546     -5.910487      2.544555
  C      -4.863113     -6.387377      1.943075
  C      -6.009555     -6.121615      2.905208
  N      -5.840684     -4.784447      3.475717
  Mo     -4.025879     -4.022250      3.546300
  N      -2.816387     -4.803685      4.897380
  C      -2.154766     -6.066786      4.532233
  C      -3.065019     -6.840277      3.589661
  H      -1.950263     -6.687338      5.416259
  H      -1.173943     -5.876537      4.065695
  H      -3.930210     -7.217712      4.151376
  H      -2.551339     -7.694068      3.115861
  H      -6.958573     -6.211108      2.349110
  H      -6.038683     -6.889740      3.700304
  H      -5.019067     -5.812693      1.019863
  H      -4.782766     -7.455194      1.679600
  H      -1.904840     -3.962614      0.346422
  H      -3.603623     -4.376768      0.064307
  H      -1.583324     -5.582746      2.011570
  H      -2.528132     -6.445578      0.767848
  C      -3.182590     -1.564959      0.069912
  C      -3.014999     -1.893098      1.555606
  C      -1.657868     -1.380664      2.121062
  C      -0.452885     -2.182878      1.714612
  C      -0.089763     -3.318599      2.453400
  C       1.004331     -4.098867      2.088617
  C       1.788384     -3.763334      0.976459
  C       2.981554     -4.611503      0.587899
  C       3.821063     -5.085749      1.753929
  C       4.366547     -4.164541      2.661921
  C       5.164434     -4.592854      3.723133
  C       5.431683     -5.954653      3.897384
  C       4.886954     -6.880303      3.006238
  C       4.085022     -6.446979      1.945862
  C       1.436430     -2.622054      0.244285
  C       0.331811     -1.845934      0.603674
  C      -7.645964     -5.127803      5.166406
  C      -7.028718     -4.202930      4.114760
  C      -8.062088     -3.723671      3.061584
  C      -9.111719     -2.824538      3.657012
  C     -10.373656     -3.310099      4.029780
  C     -11.314578     -2.477985      4.632751
  C     -11.029792     -1.127732      4.882001
  C     -12.058663     -0.229065      5.535832
  C     -12.523989     -0.744866      6.880732
  C     -13.832153     -1.208323      7.063582
  C     -14.251184     -1.701819      8.302586
  C     -13.363097     -1.736315      9.378446
  C     -12.054041     -1.274580      9.207607
  C     -11.639705     -0.785757      7.968921
  C      -9.773292     -0.638796      4.505510
  C      -8.830937     -1.473938      3.902041
  C      -3.362013     -5.415582      7.252609
  C      -2.736264     -4.383814      6.306374
  C      -1.326888     -3.900112      6.756100
  C      -0.192952     -4.891444      6.679820
  C      -0.067423     -5.958091      7.585541
  C       0.966894     -6.884640      7.462413
  C       1.916528     -6.779616      6.435355
  C       3.049759     -7.773081      6.325184
  C       4.130884     -7.561166      7.367619
  C       4.570155     -8.619346      8.171723
  C       5.580920     -8.428632      9.118462
  C       6.166992     -7.171470      9.272550
  C       5.733751     -6.106621      8.476392
  C       4.723052     -6.300053      7.534981
  C       1.814563     -5.697987      5.553243
  C       0.782151     -4.767653      5.682614
  H      -4.149997     -1.924970     -0.307383
  H      -2.385621     -2.004150     -0.544693
  H      -3.147867     -0.475408     -0.068105
  H      -3.792743     -1.318362      2.086581
  H      -1.540403     -0.328190      1.817791
  H      -1.729246     -1.395764      3.221250
  H      -0.681174     -3.588169      3.330987
  H       1.275890     -4.966988      2.693161
  H       3.612517     -4.037307     -0.110124
  H       2.631470     -5.491491      0.022221
  H       4.159528     -3.099236      2.534726
  H       5.581762     -3.861270      4.417560
  H       6.054042     -6.290777      4.727879
  H       5.087102     -7.945802      3.135099
  H       3.664514     -7.176531      1.249294
  H       2.045724     -2.328343     -0.613910
  H       0.088761     -0.953851      0.021287
  H      -6.880252     -5.459775      5.882207
  H      -8.434857     -4.601130      5.719934
  H      -8.101627     -6.016982      4.706943
  H      -6.688386     -3.295888      4.640930
  H      -7.506952     -3.185815      2.276845
  H      -8.536319     -4.597538      2.588480
  H     -10.621392     -4.357641      3.841457
  H     -12.287849     -2.881730      4.921202
  H     -11.628839      0.778127      5.651064
  H     -12.931468     -0.127277      4.871320
  H     -14.532545     -1.178276      6.225256
  H     -15.275881     -2.056823      8.426584
  H     -13.688581     -2.117866     10.347562
  H     -11.355040     -1.293067     10.045984
  H     -10.614153     -0.430192      7.840381
  H      -9.535244      0.413599      4.678624
  H      -7.863041     -1.061544      3.600400
  H      -4.393500     -5.633442      6.940229
  H      -2.803784     -6.360548      7.276573
  H      -3.386054     -5.023437      8.279511
  H      -3.366244     -3.480972      6.382216
  H      -1.068139     -3.024728      6.140162
  H      -1.437635     -3.539578      7.792603
  H      -0.779465     -6.061476      8.406851
  H       1.048459     -7.699999      8.185574
  H       3.494355     -7.689976      5.320523
  H       2.660480     -8.798281      6.421365
  H       4.115158     -9.605781      8.052225
  H       5.909370     -9.265674      9.737344
  H       6.955696     -7.019696     10.011224
  H       6.185113     -5.119377      8.592656
  H       4.381289     -5.462135      6.923321
  H       2.560954     -5.573779      4.764580
  H       0.735488     -3.923838      4.991630
  N      -4.490052     -2.003636      4.528637
  H      -4.911991     -2.084370      5.459903
  H      -5.144750     -1.443495      3.972000
  H      -3.648783     -1.428420      4.645413
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488017308307
  N      -3.232955     -3.311742      1.883061
  C      -2.825260     -4.278193      0.856159
  C      -2.551321     -5.621414      1.509434
  N      -3.582374     -5.907223      2.547582
  C      -4.860827     -6.379885      1.942804
  C      -6.008209     -6.114785      2.903681
  N      -5.838396     -4.779454      3.478250
  Mo     -4.022628     -4.019847      3.552115
  N      -2.817322     -4.805488      4.904411
  C      -2.156252     -6.068277      4.537520
  C      -3.065436     -6.839473      3.591810
  H      -1.952794     -6.690214      5.420834
  H      -1.174768     -5.877403      4.072577
  H      -3.931658     -7.218464      4.150759
  H      -2.550749     -7.691923      3.116749
  H      -6.957031     -6.201446      2.346957
  H      -6.039372     -6.885318      3.696512
  H      -5.013868     -5.801514      1.021467
  H      -4.782224     -7.446853      1.675556
  H      -1.899522     -3.957775      0.353230
  H      -3.598234     -4.371158      0.070052
  H      -1.580375     -5.579892      2.018463
  H      -2.523565     -6.440754      0.771993
  C      -3.178221     -1.559510      0.078811
  C      -3.010090     -1.888951      1.564111
  C      -1.652201     -1.377621      2.129326
  C      -0.448635     -2.181162      1.720526
  C      -0.083431     -3.316325      2.459629
  C       1.008538     -4.097870      2.091551
  C       1.788031     -3.764867      0.975058
  C       2.977503     -4.615106      0.580125
  C       3.817864     -5.095831      1.742669
  C       4.380380     -4.179112      2.644765
  C       5.175392     -4.615401      3.704753
  C       5.423515     -5.980310      3.883045
  C       4.862961     -6.901402      2.997056
  C       4.063038     -6.460023      1.938478
  C       1.434025     -2.624449      0.243077
  C       0.331953     -1.846376      0.606505
  C      -7.646155     -5.123829      5.166468
  C      -7.027174     -4.198483      4.116584
  C      -8.059037     -3.718675      3.061819
  C      -9.109565     -2.819456      3.655894
  C     -10.372238     -3.305263      4.025576
  C     -11.314105     -2.473977      4.628144
  C     -11.029709     -1.124109      4.879792
  C     -12.059814     -0.226630      5.533201
  C     -12.530701     -0.746783      6.874436
  C     -13.839277     -1.212034      7.049703
  C     -14.263518     -1.710096      8.285064
  C     -13.380318     -1.747373      9.364808
  C     -12.070994     -1.283786      9.201598
  C     -11.651397     -0.790411      7.966526
  C      -9.772514     -0.634821      4.506107
  C      -8.829090     -1.469230      3.903362
  C      -3.367724     -5.420640      7.257135
  C      -2.740219     -4.387327      6.313706
  C      -1.331551     -3.905123      6.767394
  C      -0.197398     -4.895475      6.690107
  C      -0.073890     -5.963636      7.594079
  C       0.960405     -6.890303      7.471693
  C       1.912765     -6.783000      6.447548
  C       3.046841     -7.775010      6.338529
  C       4.136811     -7.553286      7.369811
  C       4.588886     -8.606993      8.172890
  C       5.609004     -8.409258      9.107821
  C       6.191905     -7.149330      9.251441
  C       5.746085     -6.088996      8.456448
  C       4.726051     -6.289538      7.526539
  C       1.812136     -5.699975      5.566739
  C       0.779552     -4.769810      5.694877
  H      -4.145845     -1.919191     -0.298153
  H      -2.381507     -1.998059     -0.536535
  H      -3.143454     -0.469871     -0.058586
  H      -3.788256     -1.315159      2.095399
  H      -1.533649     -0.324842      1.827716
  H      -1.722213     -1.394497      3.229501
  H      -0.671967     -3.585631      3.339120
  H       1.282253     -4.965803      2.695472
  H       3.608204     -4.040194     -0.117516
  H       2.623388     -5.492122      0.012524
  H       4.189741     -3.111384      2.512648
  H       5.606622     -3.887754      4.394781
  H       6.043151     -6.322439      4.713182
  H       5.049229     -7.969082      3.128343
  H       3.630937     -7.185726      1.244982
  H       2.038859     -2.333193     -0.619097
  H       0.087436     -0.954648      0.024211
  H      -6.882863     -5.451766      5.886689
  H      -8.439919     -4.599620      5.715285
  H      -8.095704     -6.015312      4.705569
  H      -6.687929     -3.291495      4.643473
  H      -7.502039     -3.180817      2.278391
  H      -8.533651     -4.591630      2.587607
  H     -10.619702     -4.352620      3.835856
  H     -12.287779     -2.878264      4.914351
  H     -11.629819      0.779944      5.653003
  H     -12.930196     -0.121599      4.865964
  H     -14.535725     -1.179672      6.208213
  H     -15.288436     -2.066408      8.403232
  H     -13.709889     -2.132322     10.331178
  H     -11.375897     -1.304533     10.043138
  H     -10.625635     -0.433497      7.843675
  H      -9.534588      0.417204      4.681566
  H      -7.860633     -1.056600      3.603910
  H      -4.398647     -5.637300      6.942194
  H      -2.809966     -6.365879      7.279580
  H      -3.393018     -5.030837      8.284849
  H      -3.369441     -3.484123      6.388715
  H      -1.072144     -3.026748      6.155989
  H      -1.444806     -3.549175      7.805295
  H      -0.787733     -6.068028      8.413661
  H       1.039534     -7.707624      8.192855
  H       3.484126     -7.700696      5.329961
  H       2.659305     -8.799696      6.446416
  H       4.136434     -9.595618      8.062283
  H       5.947113     -9.242828      9.726148
  H       6.987642     -6.991904      9.981319
  H       6.194828     -5.099646      8.564501
  H       4.375190     -5.455179      6.915288
  H       2.560558     -5.574615      4.780020
  H       0.733747     -3.925447      5.004583
  N      -4.487651     -2.002807      4.537003
  H      -4.904345     -2.084611      5.470531
  H      -5.147916     -1.445993      3.983590
  H      -3.648642     -1.423549      4.649522
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488050907867
  N      -3.223508     -3.305935      1.893999
  C      -2.813235     -4.271636      0.867655
  C      -2.539889     -5.614694      1.521345
  N      -3.574102     -5.901295      2.556169
  C      -4.851543     -6.369895      1.946720
  C      -6.000663     -6.106457      2.905524
  N      -5.832308     -4.772163      3.483041
  Mo     -4.015896     -4.014371      3.562114
  N      -2.817973     -4.804112      4.918705
  C      -2.155639     -6.065854      4.550897
  C      -3.060902     -6.835598      3.600211
  H      -1.954107     -6.689112      5.433677
  H      -1.172918     -5.873242      4.089241
  H      -3.928727     -7.217726      4.154393
  H      -2.542690     -7.685675      3.124781
  H      -6.949054     -6.192434      2.348172
  H      -6.032711     -6.878861      3.696664
  H      -5.000936     -5.786915      1.027761
  H      -4.774221     -7.435737      1.674810
  H      -1.887008     -3.950594      0.366155
  H      -3.584776     -4.365447      0.080271
  H      -1.570658     -5.572471      2.033650
  H      -2.509277     -6.433809      0.783727
  C      -3.172296     -1.553844      0.089652
  C      -3.003000     -1.882773      1.574990
  C      -1.645462     -1.369834      2.139707
  C      -0.442243     -2.172985      1.728194
  C      -0.070103     -3.304258      2.470182
  C       1.021496     -4.084562      2.099109
  C       1.793180     -3.755116      0.975826
  C       2.979864     -4.606016      0.573922
  C       3.810306     -5.110146      1.733618
  C       4.391459     -4.210310      2.641032
  C       5.174604     -4.669624      3.699892
  C       5.392627     -6.040481      3.871398
  C       4.814259     -6.944877      2.979702
  C       4.025781     -6.480280      1.922400
  C       1.432123     -2.619117      0.241030
  C       0.330864     -1.841439      0.608394
  C      -7.642851     -5.118203      5.168076
  C      -7.023585     -4.193125      4.118556
  C      -8.054491     -3.716307      3.060916
  C      -9.107194     -2.817252      3.651635
  C     -10.369020     -3.304982      4.021406
  C     -11.312949     -2.474705      4.622134
  C     -11.031828     -1.123629      4.870988
  C     -12.064525     -0.227345      5.521932
  C     -12.541145     -0.749996      6.860061
  C     -13.849454     -1.218887      7.027634
  C     -14.278967     -1.719876      8.259950
  C     -13.401415     -1.756349      9.344292
  C     -12.092583     -1.288924      9.188859
  C     -11.667639     -0.792687      7.956804
  C      -9.775677     -0.632289      4.496538
  C      -8.829940     -1.465865      3.896446
  C      -3.378848     -5.422794      7.267317
  C      -2.746775     -4.387924      6.328507
  C      -1.339385     -3.908743      6.790184
  C      -0.206238     -4.899377      6.712078
  C      -0.086785     -5.969250      7.614204
  C       0.945208     -6.898564      7.491929
  C       1.899792     -6.791315      6.470058
  C       3.032306     -7.784205      6.361755
  C       4.143277     -7.544363      7.366545
  C       4.631114     -8.592806      8.155826
  C       5.673613     -8.382838      9.062586
  C       6.243569     -7.115404      9.192409
  C       5.761790     -6.060284      8.411940
  C       4.719551     -6.273294      7.509592
  C       1.802436     -5.706590      5.590505
  C       0.771953     -4.774173      5.717950
  H      -4.139994     -1.914447     -0.286160
  H      -2.375694     -1.991875     -0.526140
  H      -3.138401     -0.464266     -0.048492
  H      -3.782984     -1.310909      2.105707
  H      -1.527479     -0.316647      1.839609
  H      -1.713699     -1.388720      3.239900
  H      -0.652662     -3.572763      3.353733
  H       1.302392     -4.949731      2.703696
  H       3.617202     -4.023661     -0.111328
  H       2.623484     -5.471873     -0.009198
  H       4.225667     -3.138137      2.511982
  H       5.621164     -3.955822      4.394611
  H       6.002335     -6.400083      4.701578
  H       4.977916     -8.016875      3.105141
  H       3.579911     -7.192739      1.223915
  H       2.030073     -2.330648     -0.626871
  H       0.081602     -0.951988      0.024678
  H      -6.883009     -5.434698      5.897037
  H      -8.446580     -4.598893      5.706850
  H      -8.078965     -6.016509      4.707641
  H      -6.687393     -3.284516      4.644513
  H      -7.495955     -3.179351      2.277955
  H      -8.528497     -4.589807      2.587385
  H     -10.614039     -4.353373      3.834287
  H     -12.285629     -2.880892      4.908859
  H     -11.635619      0.779312      5.644724
  H     -12.932224     -0.121152      4.851319
  H     -14.541372     -1.186810      6.182442
  H     -15.303548     -2.078990      8.372235
  H     -13.735103     -2.143406     10.308381
  H     -11.402091     -1.309036     10.034165
  H     -10.642302     -0.432681      7.839707
  H      -9.540201      0.420552      4.670285
  H      -7.862325     -1.051830      3.596304
  H      -4.409055     -5.636364      6.947980
  H      -2.822871     -6.369071      7.287253
  H      -3.406014     -5.036740      8.296302
  H      -3.374338     -3.483703      6.401527
  H      -1.077450     -3.026331      6.185726
  H      -1.457228     -3.559474      7.829907
  H      -0.802457     -6.072914      8.432273
  H       1.020191     -7.718313      8.210726
  H       3.451856     -7.731252      5.344138
  H       2.646462     -8.806148      6.497204
  H       4.188928     -9.587306      8.057210
  H       6.039286     -9.212505      9.670345
  H       7.056488     -6.948136      9.900814
  H       6.199554     -5.064975      8.509655
  H       4.341523     -5.442826      6.909545
  H       2.551735     -5.583375      4.804154
  H       0.728028     -3.928973      5.028600
  N      -4.487963     -1.999188      4.546659
  H      -4.895192     -2.081871      5.484304
  H      -5.160032     -1.452317      3.997523
  H      -3.655239     -1.409292      4.650049
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488068121669
  N      -3.218858     -3.302476      1.901446
  C      -2.806220     -4.266044      0.874152
  C      -2.533926     -5.610124      1.525936
  N      -3.570371     -5.898674      2.558095
  C      -4.847087     -6.364302      1.945160
  C      -5.997533     -6.103221      2.902844
  N      -5.830542     -4.769996      3.483375
  Mo     -4.013630     -4.013653      3.567570
  N      -2.820799     -4.808386      4.925903
  C      -2.157255     -6.068711      4.555707
  C      -3.059774     -6.835862      3.600597
  H      -1.957362     -6.694529      5.437054
  H      -1.173679     -5.874315      4.096624
  H      -3.928940     -7.220394      4.150979
  H      -2.539397     -7.684012      3.124088
  H      -6.945167     -6.188216      2.344094
  H      -6.030576     -6.877390      3.692222
  H      -4.994218     -5.777660      1.028185
  H      -4.770298     -7.429193      1.669374
  H      -1.879137     -3.943788      0.375040
  H      -3.576148     -4.358640      0.085047
  H      -1.565788     -5.568341      2.040408
  H      -2.501431     -6.427917      0.786931
  C      -3.169563     -1.547662      0.099859
  C      -2.999548     -1.878742      1.584684
  C      -1.642671     -1.365370      2.150449
  C      -0.438814     -2.167143      1.737978
  C      -0.062929     -3.296483      2.480769
  C       1.029048     -4.075658      2.108242
  C       1.797202     -3.747116      0.982376
  C       2.983505     -4.597210      0.576254
  C       3.805183     -5.120073      1.733829
  C       4.399388     -4.233908      2.646232
  C       5.173580     -4.710823      3.703820
  C       5.369606     -6.085673      3.869040
  C       4.778051     -6.976641      2.972451
  C       3.998865     -6.494383      1.916124
  C       1.432331     -2.612977      0.246486
  C       0.331015     -1.836257      0.615578
  C      -7.643258     -5.118049      5.165634
  C      -7.023651     -4.192557      4.116749
  C      -8.053826     -3.716733      3.057723
  C      -9.106873     -2.817093      3.646778
  C     -10.367955     -3.305222      4.018616
  C     -11.312235     -2.474526      4.618289
  C     -11.032427     -1.122456      4.863366
  C     -12.065646     -0.225396      5.512520
  C     -12.544544     -0.747163      6.850099
  C     -13.852777     -1.217077      7.015539
  C     -14.284225     -1.717396      8.247441
  C     -13.408738     -1.752128      9.333536
  C     -12.100094     -1.283543      9.180289
  C     -11.673208     -0.788008      7.948629
  C      -9.777204     -0.630693      4.486428
  C      -8.830982     -1.464782      3.887938
  C      -3.386577     -5.434868      7.270978
  C      -2.753472     -4.396301      6.337055
  C      -1.347682     -3.917226      6.804490
  C      -0.214041     -4.907248      6.726811
  C      -0.095510     -5.977474      7.628515
  C       0.936650     -6.906801      7.506908
  C       1.892004     -6.799218      6.485873
  C       3.025377     -7.790823      6.378690
  C       4.151006     -7.533758      7.362988
  C       4.672068     -8.577108      8.137905
  C       5.730339     -8.354125      9.022840
  C       6.283140     -7.078315      9.145477
  C       5.767720     -6.028187      8.380094
  C       4.709842     -6.254374      7.499256
  C       1.795096     -5.714300      5.606287
  C       0.764759     -4.781717      5.733297
  H      -4.137408     -1.908004     -0.275818
  H      -2.373251     -1.984725     -0.517002
  H      -3.135955     -0.457908     -0.036862
  H      -3.780441     -1.308851      2.116318
  H      -1.525051     -0.311709      1.851917
  H      -1.711157     -1.385967      3.250584
  H      -0.642591     -3.565146      3.366183
  H       1.312965     -4.939795      2.712716
  H       3.626299     -4.007413     -0.097341
  H       2.627257     -5.453925     -0.020302
  H       4.250876     -3.158664      2.521756
  H       5.630546     -4.007924      4.402904
  H       5.972353     -6.458354      4.698550
  H       4.924667     -8.051650      3.092766
  H       3.541923     -7.196337      1.214128
  H       2.027435     -2.324617     -0.623422
  H       0.079398     -0.947806      0.031377
  H      -6.885629     -5.428707      5.899417
  H      -8.452277     -4.601277      5.698890
  H      -8.072291     -6.019867      4.705448
  H      -6.689172     -3.283455      4.642895
  H      -7.494366     -3.180850      2.274699
  H      -8.527850     -4.590648      2.585028
  H     -10.612073     -4.354321      3.834355
  H     -12.284127     -2.881164      4.906976
  H     -11.636463      0.781113      5.635469
  H     -12.932267     -0.118995      4.840515
  H     -14.543137     -1.186110      6.169040
  H     -15.308701     -2.077300      8.358093
  H     -13.743907     -2.138689     10.297304
  H     -11.411321     -1.302162     10.027024
  H     -10.648067     -0.426893      7.833223
  H      -9.542798      0.422863      4.657237
  H      -7.864080     -1.050501      3.585868
  H      -4.415971     -5.648151      6.948792
  H      -2.829780     -6.380738      7.287781
  H      -3.415732     -5.052955      8.301399
  H      -3.381779     -3.492739      6.411130
  H      -1.084747     -3.032695      6.203562
  H      -1.468859     -3.571280      7.844910
  H      -0.812379     -6.081431      8.445527
  H       1.010694     -7.727186      8.225064
  H       3.431136     -7.753982      5.354556
  H       2.644201     -8.811272      6.536055
  H       4.243389     -9.578107      8.045485
  H       6.121774     -9.180107      9.619460
  H       7.108379     -6.900762      9.836917
  H       6.191251     -5.026253      8.472651
  H       4.306157     -5.427363      6.911355
  H       2.544173     -5.592196      4.819547
  H       0.721540     -3.935616      5.044979
  N      -4.490807     -2.001060      4.554315
  H      -4.895305     -2.085732      5.492982
  H      -5.167807     -1.458806      4.006629
  H      -3.661825     -1.405554      4.655618
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488092209568
  N      -3.214219     -3.297628      1.914957
  C      -2.796746     -4.256152      0.884970
  C      -2.525441     -5.602613      1.531967
  N      -3.565086     -5.896266      2.559643
  C      -4.840298     -6.358282      1.940946
  C      -5.993063     -6.102738      2.897279
  N      -5.829747     -4.771148      3.483099
  Mo     -4.012616     -4.015856      3.576586
  N      -2.826743     -4.818976      4.936318
  C      -2.159878     -6.076100      4.561416
  C      -3.057556     -6.838847      3.598580
  H      -1.962288     -6.706885      5.439746
  H      -1.175062     -5.877821      4.106636
  H      -3.928503     -7.228025      4.142834
  H      -2.533518     -7.683385      3.119627
  H      -6.939156     -6.187073      2.335788
  H      -6.026784     -6.879868      3.683627
  H      -4.984899     -5.765870      1.027282
  H      -4.763058     -7.421511      1.658794
  H      -1.868193     -3.930547      0.390762
  H      -3.563635     -4.345860      0.092563
  H      -1.558947     -5.561567      2.049763
  H      -2.489460     -6.417367      0.789791
  C      -3.169135     -1.536201      0.120064
  C      -2.997391     -1.872579      1.603529
  C      -1.641736     -1.358717      2.171449
  C      -0.436310     -2.157285      1.757589
  C      -0.055677     -3.284908      2.499834
  C       1.037915     -4.061493      2.125520
  C       1.802752     -3.731663      0.998231
  C       2.991086     -4.577599      0.586658
  C       3.795257     -5.134907      1.740133
  C       4.404633     -4.274904      2.667375
  C       5.162494     -4.783645      3.721964
  C       5.326925     -6.164517      3.869275
  C       4.719614     -7.029742      2.958048
  C       3.957246     -6.515690      1.904407
  C       1.432844     -2.598899      0.262081
  C       0.330387     -1.825060      0.632903
  C      -7.647577     -5.124215      5.158561
  C      -7.026366     -4.196818      4.112288
  C      -8.054091     -3.721164      3.050636
  C      -9.106854     -2.819462      3.636534
  C     -10.367064     -3.306639      4.012867
  C     -11.310905     -2.473612      4.610122
  C     -11.031720     -1.120009      4.847628
  C     -12.064506     -0.219749      5.493255
  C     -12.546180     -0.737218      6.831413
  C     -13.855034     -1.205629      6.996356
  C     -14.288696     -1.701864      8.229137
  C     -13.414874     -1.733960      9.316713
  C     -12.105678     -1.266770      9.164012
  C     -11.676616     -0.775336      7.931453
  C      -9.777617     -0.629223      4.465801
  C      -8.831749     -1.465699      3.870193
  C      -3.396003     -5.458674      7.276972
  C      -2.763970     -4.413666      6.349738
  C      -1.360832     -3.932524      6.823526
  C      -0.226112     -4.921718      6.748837
  C      -0.107014     -5.989480      7.653277
  C       0.926308     -6.918084      7.534472
  C       1.881205     -6.812757      6.512870
  C       3.016434     -7.801986      6.408855
  C       4.166253     -7.514318      7.356871
  C       4.751447     -8.549248      8.096955
  C       5.836068     -8.302606      8.942619
  C       6.351566     -7.010769      9.061240
  C       5.771475     -5.968984      8.331846
  C       4.687550     -6.219081      7.489757
  C       1.782718     -5.730967      5.629348
  C       0.752145     -4.798486      5.754462
  H      -4.137393     -1.895570     -0.255555
  H      -2.373668     -1.971212     -0.499395
  H      -3.135892     -0.445992     -0.012896
  H      -3.779186     -1.306473      2.138023
  H      -1.525184     -0.304113      1.875707
  H      -1.711349     -1.382137      3.271462
  H      -0.632154     -3.555034      3.386956
  H       1.324899     -4.924977      2.729246
  H       3.644516     -3.972474     -0.062506
  H       2.638413     -5.416615     -0.036599
  H       4.280675     -3.194954      2.557273
  H       5.631429     -4.101259      4.433381
  H       5.917442     -6.560746      4.696660
  H       4.841446     -8.109342      3.064021
  H       3.486887     -7.197546      1.191493
  H       2.025584     -2.308260     -0.608709
  H       0.075742     -0.937440      0.048766
  H      -6.893774     -5.428284      5.899024
  H      -8.463836     -4.611092      5.684322
  H      -8.067203     -6.030035      4.697558
  H      -6.694904     -3.287777      4.640404
  H      -7.492222     -3.187293      2.268005
  H      -8.528121     -4.595485      2.578620
  H     -10.610893     -4.356762      3.834181
  H     -12.281918     -2.879528      4.902746
  H     -11.633580      0.786197      5.614643
  H     -12.929839     -0.113389      4.819561
  H     -14.544262     -1.176540      6.148857
  H     -15.313620     -2.060626      8.339367
  H     -13.751726     -2.117467     10.281115
  H     -11.418250     -1.283150     10.011892
  H     -10.651100     -0.415056      7.816628
  H      -9.543817      0.425448      4.630481
  H      -7.865647     -1.052295      3.564345
  H      -4.424262     -5.673380      6.952063
  H      -2.836418     -6.403043      7.288982
  H      -3.427694     -5.082768      8.309474
  H      -3.395167     -3.512257      6.426715
  H      -1.097063     -3.047199      6.224113
  H      -1.486067     -3.587646      7.863723
  H      -0.824667     -6.092033      8.469823
  H       1.000983     -7.736681      8.254595
  H       3.398190     -7.794211      5.374538
  H       2.645081     -8.819196      6.604924
  H       4.351950     -9.562647      8.008378
  H       6.277025     -9.122590      9.512362
  H       7.197323     -6.814578      9.722178
  H       6.164505     -4.954480      8.422094
  H       4.234744     -5.397661      6.930683
  H       2.530084     -5.612428      4.840511
  H       0.708366     -3.953288      5.064998
  N      -4.498986     -2.008561      4.569244
  H      -4.904985     -2.098383      5.506805
  H      -5.178961     -1.470415      4.021132
  H      -3.674968     -1.406741      4.673624
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488107012542
  N      -3.210423     -3.292797      1.927108
  C      -2.788478     -4.245178      0.893235
  C      -2.518781     -5.594996      1.533655
  N      -3.561892     -5.894849      2.556013
  C      -4.835312     -6.352633      1.930308
  C      -5.991156     -6.103156      2.884549
  N      -5.831127     -4.774257      3.477794
  Mo     -4.013806     -4.020405      3.582335
  N      -2.834932     -4.833392      4.942297
  C      -2.164742     -6.087020      4.561837
  C      -3.057801     -6.844119      3.590442
  H      -1.969821     -6.723696      5.436525
  H      -1.178557     -5.884687      4.111830
  H      -3.930756     -7.237761      4.128224
  H      -2.530896     -7.685021      3.108205
  H      -6.935016     -6.185167      2.318881
  H      -6.027040     -6.884247      3.666765
  H      -4.976749     -5.754245      1.020065
  H      -4.757342     -7.414073      1.641535
  H      -1.858223     -3.915898      0.404683
  H      -3.552229     -4.330363      0.097311
  H      -1.554063     -5.556085      2.055047
  H      -2.479595     -6.405685      0.787197
  C      -3.169067     -1.522837      0.141074
  C      -2.995263     -1.866139      1.622698
  C      -1.640087     -1.353141      2.192520
  C      -0.433785     -2.149914      1.778336
  C      -0.051563     -3.276831      2.519909
  C       1.042782     -4.052858      2.145116
  C       1.806535     -3.722626      1.017814
  C       2.997017     -4.565171      0.603069
  C       3.784204     -5.151929      1.753200
  C       4.405121     -4.314778      2.693483
  C       5.145776     -4.850346      3.747090
  C       5.281220     -6.235700      3.880349
  C       4.662388     -7.078359      2.955822
  C       3.917536     -6.537533      1.903023
  C       1.434720     -2.590026      0.281450
  C       0.332067     -1.817206      0.652597
  C      -7.653364     -5.134820      5.146660
  C      -7.030660     -4.203710      4.104441
  C      -8.056253     -3.726568      3.041377
  C      -9.107295     -2.822121      3.625715
  C     -10.367074     -3.306903      4.006856
  C     -11.309039     -2.470758      4.602780
  C     -11.028469     -1.116332      4.833929
  C     -12.059203     -0.211995      5.477325
  C     -12.542250     -0.724615      6.816785
  C     -13.851674     -1.190985      6.982984
  C     -14.286220     -1.682592      8.217316
  C     -13.412762     -1.712086      9.305296
  C     -12.102977     -1.246906      9.151368
  C     -11.673093     -0.760079      7.917251
  C      -9.774908     -0.627961      4.447238
  C      -8.830910     -1.467560      3.853046
  C      -3.406438     -5.489833      7.278015
  C      -2.777536     -4.436462      6.358452
  C      -1.378130     -3.950735      6.838362
  C      -0.240541     -4.937292      6.768023
  C      -0.118816     -6.001685      7.675998
  C       0.918073     -6.927077      7.561184
  C       1.872954     -6.822342      6.539661
  C       3.011686     -7.807247      6.438760
  C       4.184096     -7.489157      7.349922
  C       4.832367     -8.514758      8.049839
  C       5.940882     -8.244791      8.856228
  C       6.417814     -6.938209      8.976167
  C       5.774652     -5.905867      8.287741
  C       4.666967     -6.179480      7.484417
  C       1.770982     -5.744488      5.651571
  C       0.737802     -4.814685      5.773554
  H      -4.137872     -1.880637     -0.234726
  H      -2.374716     -1.955293     -0.481669
  H      -3.135976     -0.432036      0.013127
  H      -3.776837     -1.303513      2.161214
  H      -1.523690     -0.297907      1.898735
  H      -1.711304     -1.378263      3.292413
  H      -0.626967     -3.547402      3.407667
  H       1.329406     -4.916251      2.748997
  H       3.660603     -3.946913     -0.022879
  H       2.648913     -5.387851     -0.044073
  H       4.303542     -3.231288      2.595444
  H       5.623537     -4.185723      4.469367
  H       5.858436     -6.651574      4.707467
  H       4.761670     -8.161373      3.050250
  H       3.437448     -7.201732      1.179954
  H       2.026861     -2.298097     -0.589343
  H       0.076446     -0.930136      0.068048
  H      -6.902255     -5.437097      5.890579
  H      -8.473818     -4.624776      5.668991
  H      -8.067768     -6.041720      4.683058
  H      -6.701962     -3.295798      4.636195
  H      -7.492425     -3.194566      2.258931
  H      -8.531217     -4.600658      2.569740
  H     -10.612215     -4.357481      3.832686
  H     -12.279688     -2.874778      4.899264
  H     -11.625350      0.792939      5.596644
  H     -12.924006     -0.104977      4.803050
  H     -14.540816     -1.163956      6.135329
  H     -15.311605     -2.039784      8.328448
  H     -13.750309     -2.092073     10.270856
  H     -11.415789     -1.261092      9.999494
  H     -10.647142     -0.401222      7.801704
  H      -9.540102      0.427304      4.606671
  H      -7.865202     -1.056054      3.543363
  H      -4.432587     -5.708986      6.949446
  H      -2.841397     -6.431049      7.286720
  H      -3.443152     -5.119668      8.312422
  H      -3.414023     -3.538927      6.439315
  H      -1.114686     -3.065132      6.239172
  H      -1.507989     -3.605712      7.877857
  H      -0.837333     -6.104151      8.491817
  H       0.994919     -7.743176      8.283903
  H       3.369639     -7.827655      5.395854
  H       2.652576     -8.820889      6.672092
  H       4.462948     -9.539529      7.960795
  H       6.430317     -9.058132      9.395090
  H       7.282119     -6.723718      9.606738
  H       6.136420     -4.879934      8.379743
  H       4.166521     -5.364425      6.957943
  H       2.517414     -5.627291      4.861763
  H       0.692001     -3.971274      5.082053
  N      -4.507088     -2.019068      4.583680
  H      -4.920238     -2.115051      5.517493
  H      -5.184052     -1.479921      4.032789
  H      -3.685457     -1.415684      4.697351
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488117257634
  N      -3.211988     -3.289954      1.929497
  C      -2.790555     -4.240421      0.893498
  C      -2.519914     -5.591352      1.531232
  N      -3.562282     -5.893781      2.553551
  C      -4.835438     -6.352189      1.927439
  C      -5.991520     -6.104489      2.881972
  N      -5.832361     -4.776031      3.476492
  Mo     -4.015493     -4.021361      3.582749
  N      -2.835665     -4.835720      4.940860
  C      -2.164148     -6.088098      4.558690
  C      -3.056870     -6.844477      3.586215
  H      -1.968562     -6.726044      5.432326
  H      -1.178189     -5.884275      4.108835
  H      -3.929318     -7.239482      4.123842
  H      -2.529887     -7.684348      3.102281
  H      -6.935083     -6.186556      2.315768
  H      -6.026947     -6.886247      3.663506
  H      -4.977610     -5.753519      1.017501
  H      -4.756404     -7.413430      1.638185
  H      -1.860661     -3.909896      0.405089
  H      -3.554841     -4.324088      0.097949
  H      -1.554901     -5.553030      2.052109
  H      -2.480743     -6.400577      0.783169
  C      -3.172364     -1.516677      0.146823
  C      -2.996518     -1.862851      1.627529
  C      -1.640063     -1.351493      2.196216
  C      -0.435114     -2.149893      1.781612
  C      -0.055185     -3.277971      2.522499
  C       1.037381     -4.056493      2.147175
  C       1.801512     -3.727429      1.019937
  C       2.990884     -4.571400      0.605164
  C       3.781074     -5.154319      1.755115
  C       4.398891     -4.313932      2.694463
  C       5.143150     -4.845437      3.747678
  C       5.284824     -6.230151      3.881691
  C       4.668906     -7.075990      2.958185
  C       3.920617     -6.539246      1.905742
  C       1.432210     -2.593298      0.284411
  C       0.331407     -1.818205      0.655951
  C      -7.654951     -5.138633      5.144447
  C      -7.032202     -4.206316      4.103209
  C      -8.057636     -3.729098      3.040117
  C      -9.108319     -2.824165      3.624348
  C     -10.368458     -3.308037      4.005469
  C     -11.310107     -2.471033      4.600650
  C     -11.028729     -1.116757      4.831495
  C     -12.059105     -0.211469      5.474144
  C     -12.541475     -0.722264      6.814581
  C     -13.850649     -1.188828      6.982074
  C     -14.284486     -1.678717      8.217353
  C     -13.410563     -1.706296      9.305003
  C     -12.100950     -1.240976      9.149757
  C     -11.671795     -0.755848      7.914704
  C      -9.774645     -0.629322      4.445214
  C      -8.831068     -1.469705      3.851344
  C      -3.402949     -5.495237      7.276980
  C      -2.777520     -4.439924      6.357395
  C      -1.378630     -3.951341      6.835077
  C      -0.240222     -4.937311      6.767404
  C      -0.117164     -5.998976      7.678353
  C       0.920326     -6.923941      7.565389
  C       1.874371     -6.821647      6.542921
  C       3.011958     -7.807914      6.442429
  C       4.186879     -7.488964      7.350321
  C       4.834241     -8.514290      8.051566
  C       5.943885     -8.244559      8.856463
  C       6.423134     -6.938521      8.973346
  C       5.781428     -5.906596      8.283021
  C       4.672359     -6.179900      7.481340
  C       1.771474     -5.746219      5.651990
  C       0.737732     -4.816848      5.772184
  H      -4.141773     -1.873522     -0.228394
  H      -2.379062     -1.948260     -0.477900
  H      -3.139118     -0.425631      0.020989
  H      -3.776402     -1.300465      2.168623
  H      -1.522858     -0.296544      1.901664
  H      -1.710864     -1.375674      3.296172
  H      -0.631363     -3.547210      3.410190
  H       1.321304     -4.920614      2.751398
  H       3.653247     -3.955095     -0.024051
  H       2.641546     -5.396013     -0.038785
  H       4.292608     -3.230866      2.596384
  H       5.618648     -4.178083      4.468911
  H       5.864802     -6.642835      4.708432
  H       4.772902     -8.158557      3.053189
  H       3.443284     -7.205932      1.183136
  H       2.024949     -2.302442     -0.586338
  H       0.077332     -0.930659      0.071423
  H      -6.903235     -5.443665      5.886626
  H      -8.473858     -4.628355      5.669032
  H      -8.071613     -6.043904      4.679659
  H      -6.704145     -3.298691      4.635901
  H      -7.493913     -3.197221      2.257516
  H      -8.532480     -4.603315      2.568532
  H     -10.614311     -4.358466      3.831324
  H     -12.281232     -2.874224      4.896787
  H     -11.624906      0.793482      5.592115
  H     -12.924178     -0.105289      4.800109
  H     -14.540212     -1.163498      6.134691
  H     -15.309715     -2.036093      8.329433
  H     -13.747609     -2.084919     10.271286
  H     -11.413310     -1.253683      9.997555
  H     -10.645944     -0.396965      7.798244
  H      -9.539163      0.425859      4.604281
  H      -7.865018     -1.058892      3.541771
  H      -4.428709     -5.717250      6.949150
  H      -2.835312     -6.434909      7.286055
  H      -3.440381     -5.124907      8.311351
  H      -3.416595     -3.544281      6.439928
  H      -1.116125     -3.067815      6.232387
  H      -1.508003     -3.602767      7.873446
  H      -0.835154     -6.099948      8.494832
  H       0.998071     -7.738050      8.290272
  H       3.367552     -7.831654      5.398863
  H       2.652231     -8.820548      6.679462
  H       4.462952     -9.538562      7.964621
  H       6.432463     -9.057722      9.396404
  H       7.288450     -6.724292      9.602635
  H       6.145312     -4.881152      8.372235
  H       4.173730     -5.365068      6.952837
  H       2.517426     -5.630248      4.861551
  H       0.690893     -3.975686      5.078020
  N      -4.507311     -2.021632      4.588715
  H      -4.927621     -2.119959      5.519063
  H      -5.177284     -1.476457      4.035233
  H      -3.683091     -1.423425      4.710686
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488126160831
  N      -3.213788     -3.288926      1.938482
  C      -2.793011     -4.235830      0.898814
  C      -2.521516     -5.588864      1.531790
  N      -3.563929     -5.895912      2.552560
  C      -4.836231     -6.354074      1.924052
  C      -5.993521     -6.109444      2.878070
  N      -5.835723     -4.782255      3.475714
  Mo     -4.019457     -4.027223      3.587148
  N      -2.840092     -4.845191      4.943098
  C      -2.166441     -6.095383      4.557790
  C      -3.057762     -6.849762      3.582136
  H      -1.970706     -6.735941      5.429495
  H      -1.180407     -5.889001      4.109293
  H      -3.929873     -7.247540      4.118262
  H      -2.530220     -7.687466      3.095128
  H      -6.936338     -6.191031      2.310570
  H      -6.028859     -6.892921      3.657901
  H      -4.978269     -5.753904      1.015123
  H      -4.755773     -7.414722      1.633034
  H      -1.863576     -3.903396      0.410863
  H      -3.557968     -4.316907      0.103683
  H      -1.556678     -5.551793      2.053063
  H      -2.481464     -6.395306      0.780727
  C      -3.175663     -1.509678      0.161999
  C      -2.998097     -1.860805      1.641327
  C      -1.640506     -1.351728      2.209857
  C      -0.436377     -2.149599      1.792328
  C      -0.057968     -3.280688      2.529383
  C       1.033910     -4.059301      2.151875
  C       1.798549     -3.727208      1.025989
  C       2.987477     -4.570322      0.609161
  C       3.778033     -5.155270      1.757525
  C       4.396883     -4.315969      2.697186
  C       5.141371     -4.848598      3.749680
  C       5.281813     -6.233709      3.882687
  C       4.664840     -7.078280      2.958927
  C       3.916212     -6.540324      1.907298
  C       1.430820     -2.589894      0.294397
  C       0.330839     -1.814890      0.668072
  C      -7.660438     -5.147036      5.140923
  C      -7.036421     -4.213402      4.101521
  C      -8.060436     -3.736113      3.037211
  C      -9.110002     -2.828549      3.619624
  C     -10.371210     -3.309274      4.001076
  C     -11.311723     -2.469226      4.593697
  C     -11.027970     -1.115089      4.822054
  C     -12.057175     -0.206507      5.461885
  C     -12.539188     -0.711813      6.804576
  C     -13.848295     -1.177655      6.974323
  C     -14.281843     -1.662368      8.211762
  C     -13.407701     -1.685397      9.299299
  C     -12.098045     -1.220861      9.141752
  C     -11.669182     -0.740898      7.904580
  C      -9.772564     -0.630824      4.435932
  C      -8.830197     -1.474179      3.844203
  C      -3.403483     -5.512474      7.278284
  C      -2.782735     -4.452784      6.360646
  C      -1.385497     -3.959828      6.837517
  C      -0.244448     -4.942968      6.771608
  C      -0.118009     -6.002349      7.684615
  C       0.922134     -6.924622      7.573027
  C       1.875633     -6.821789      6.550294
  C       3.013952     -7.806818      6.449618
  C       4.195748     -7.482009      7.346828
  C       4.859359     -8.506842      8.033764
  C       5.975572     -8.233567      8.828162
  C       6.445292     -6.924360      8.949015
  C       5.787931     -5.893245      8.272588
  C       4.672197     -6.170066      7.481166
  C       1.769767     -5.748081      5.657500
  C       0.733437     -4.821586      5.776205
  H      -4.145351     -1.865493     -0.213523
  H      -2.382945     -1.939030     -0.465017
  H      -3.142731     -0.418192      0.039813
  H      -3.776341     -1.299438      2.185596
  H      -1.523718     -0.296119      1.917464
  H      -1.710504     -1.378245      3.309822
  H      -0.635112     -3.551732      3.415870
  H       1.316177     -4.925381      2.754227
  H       3.650341     -3.953249     -0.018894
  H       2.638050     -5.393165     -0.036994
  H       4.292017     -3.232647      2.600078
  H       5.618002     -4.181992      4.470823
  H       5.861619     -6.647337      4.709048
  H       4.767621     -8.161062      3.053399
  H       3.438996     -7.206008      1.183696
  H       2.024200     -2.297385     -0.575360
  H       0.077519     -0.925352      0.086208
  H      -6.908524     -5.455661      5.881420
  H      -8.477848     -4.636630      5.667749
  H      -8.079468     -6.050103      4.673973
  H      -6.709742     -3.306012      4.635499
  H      -7.495807     -3.205588      2.254347
  H      -8.535988     -4.610130      2.565962
  H     -10.619002     -4.359548      3.828653
  H     -12.283983     -2.869877      4.889636
  H     -11.621874      0.798430      5.575929
  H     -12.922512     -0.102062      4.787941
  H     -14.538056     -1.156108      6.126986
  H     -15.307074     -2.019232      8.325535
  H     -13.744639     -2.059803     10.267272
  H     -11.410103     -1.230101      9.989361
  H     -10.643263     -0.382759      7.786408
  H      -9.535113      0.424219      4.593031
  H      -7.863223     -1.065784      3.534306
  H      -4.427920     -5.739083      6.949558
  H      -2.831209     -6.449281      7.288096
  H      -3.443969     -5.142805      8.312851
  H      -3.426190     -3.560471      6.445914
  H      -1.125113     -3.076823      6.233110
  H      -1.515770     -3.609812      7.875321
  H      -0.835109     -6.103909      8.501795
  H       1.002236     -7.737119      8.299474
  H       3.362641     -7.837523      5.403892
  H       2.656625     -8.818152      6.695819
  H       4.495328     -9.533419      7.943565
  H       6.476577     -9.046437      9.357074
  H       7.315445     -6.707362      9.570658
  H       6.144478     -4.865478      8.364768
  H       4.162461     -5.355838      6.962443
  H       2.516137     -5.630274      4.867652
  H       0.684326     -3.982286      5.080005
  N      -4.509612     -2.030640      4.601374
  H      -4.937962     -2.132952      5.527573
  H      -5.171476     -1.477549      4.046027
  H      -3.682305     -1.438951      4.733704
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488131360822
  N      -3.215440     -3.288361      1.945856
  C      -2.795845     -4.232609      0.903141
  C      -2.523561     -5.587347      1.532041
  N      -3.565755     -5.898080      2.551930
  C      -4.837689     -6.355592      1.922010
  C      -5.995470     -6.113036      2.876008
  N      -5.838175     -4.786825      3.475894
  Mo     -4.022066     -4.032308      3.591302
  N      -2.843199     -4.853846      4.945341
  C      -2.168057     -6.102075      4.556581
  C      -3.058608     -6.854587      3.578609
  H      -1.971689     -6.744931      5.426429
  H      -1.182162     -5.893344      4.108788
  H      -3.930228     -7.254970      4.113596
  H      -2.530491     -7.690159      3.088622
  H      -6.938115     -6.194031      2.308217
  H      -6.030543     -6.897888      3.654505
  H      -4.979582     -5.753883      1.014107
  H      -4.756604     -7.415710      1.629288
  H      -1.867107     -3.898799      0.414858
  H      -3.561930     -4.311707      0.108934
  H      -1.558719     -5.551561      2.053353
  H      -2.483203     -6.391372      0.778383
  C      -3.180685     -1.505093      0.173484
  C      -3.000371     -1.859528      1.651715
  C      -1.641573     -1.351362      2.218642
  C      -0.438526     -2.149739      1.799093
  C      -0.060752     -3.281875      2.535067
  C       1.029958     -4.061336      2.156220
  C       1.794090     -3.729150      1.029912
  C       2.981378     -4.573706      0.612210
  C       3.774770     -5.154956      1.760577
  C       4.391910     -4.312505      2.698619
  C       5.138219     -4.841482      3.751636
  C       5.282322     -6.226094      3.886669
  C       4.667437     -7.073693      2.964397
  C       3.916819     -6.539329      1.912303
  C       1.427019     -2.590953      0.299496
  C       0.328139     -1.814978      0.674616
  C      -7.665685     -5.151192      5.138186
  C      -7.039626     -4.217682      4.099888
  C      -8.062050     -3.740222      3.034089
  C      -9.110561     -2.830195      3.614824
  C     -10.372974     -3.308110      3.995654
  C     -11.312337     -2.465704      4.586751
  C     -11.026166     -1.111951      4.814188
  C     -12.054109     -0.200997      5.452620
  C     -12.535561     -0.702827      6.796836
  C     -13.844453     -1.168693      6.968107
  C     -14.277535     -1.650272      8.206942
  C     -13.403147     -1.670049      9.294319
  C     -12.093687     -1.205477      9.135230
  C     -11.665268     -0.728662      7.896693
  C      -9.769468     -0.630471      4.428717
  C      -8.828223     -1.476176      3.838533
  C      -3.404492     -5.529180      7.278909
  C      -2.786753     -4.465335      6.364020
  C      -1.390771     -3.969865      6.841496
  C      -0.247528     -4.950338      6.774985
  C      -0.118836     -6.010032      7.687183
  C       0.923622     -6.929756      7.575297
  C       1.877527     -6.823773      6.553369
  C       3.017683     -7.806360      6.451966
  C       4.203025     -7.477273      7.342961
  C       4.876992     -8.501367      8.021119
  C       5.996973     -8.225284      8.809038
  C       6.460115     -6.913902      8.932454
  C       5.792531     -5.883732      8.264880
  C       4.673037     -6.163394      7.479613
  C       1.769477     -5.749416      5.661485
  C       0.730715     -4.825760      5.780232
  H      -4.150539     -1.861087     -0.201422
  H      -2.388447     -1.932029     -0.455801
  H      -3.149109     -0.413284      0.053776
  H      -3.777433     -1.299264      2.198739
  H      -1.525125     -0.295642      1.926589
  H      -1.710116     -1.378430      3.318667
  H      -0.637922     -3.552828      3.421545
  H       1.311742     -4.927971      2.758016
  H       3.643101     -3.959363     -0.019785
  H       2.630110     -5.398453     -0.030560
  H       4.284429     -3.229608      2.599841
  H       5.613507     -4.172491      4.471435
  H       5.863393     -6.637012      4.713499
  H       4.773148     -8.156047      3.060522
  H       3.441613     -7.207353      1.189541
  H       2.020076     -2.298972     -0.570651
  H       0.075265     -0.924645      0.093772
  H      -6.914629     -5.461364      5.878912
  H      -8.482907     -4.640364      5.664878
  H      -8.085397     -6.053283      4.669948
  H      -6.713762     -3.310188      4.634190
  H      -7.496201     -3.211217      2.251077
  H      -8.538813     -4.613826      2.563371
  H     -10.622637     -4.358083      3.824061
  H     -12.285630     -2.864237      4.882162
  H     -11.617956      0.803874      5.563932
  H     -12.919868     -0.097421      4.779088
  H     -14.534406     -1.149688      6.120870
  H     -15.302618     -2.007176      8.321893
  H     -13.739788     -2.041861     10.263393
  H     -11.405522     -1.212218      9.982677
  H     -10.639497     -0.370518      7.777308
  H      -9.530011      0.424205      4.585234
  H      -7.860182     -1.070014      3.529050
  H      -4.427908     -5.758278      6.948789
  H      -2.829172     -6.464063      7.288025
  H      -3.447288     -5.161342      8.314069
  H      -3.433108     -3.575439      6.452033
  H      -1.132181     -3.085693      6.238004
  H      -1.522022     -3.621204      7.879677
  H      -0.835671     -6.113943      8.504280
  H       1.005152     -7.742719      8.301063
  H       3.362540     -7.839982      5.404997
  H       2.662843     -8.817439      6.702791
  H       4.518047     -9.529546      7.928874
  H       6.506100     -9.037596      9.331002
  H       7.333021     -6.694682      9.549437
  H       6.143884     -4.854363      8.359115
  H       4.155873     -5.349943      6.967119
  H       2.516315     -5.628590      4.872511
  H       0.679949     -3.986291      5.084393
  N      -4.509251     -2.038845      4.613429
  H      -4.943089     -2.144619      5.536654
  H      -5.164941     -1.478665      4.057917
  H      -3.679118     -1.453027      4.753713
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488137486543
  N      -3.216241     -3.287009      1.956741
  C      -2.797174     -4.227889      0.910569
  C      -2.524186     -5.584690      1.534505
  N      -3.567071     -5.900318      2.552359
  C      -4.837973     -6.356880      1.919558
  C      -5.997062     -6.117082      2.872700
  N      -5.840863     -4.792132      3.475594
  Mo     -4.025066     -4.038299      3.597618
  N      -2.847965     -4.864444      4.950257
  C      -2.170784     -6.110194      4.557411
  C      -3.059532     -6.860193      3.575758
  H      -1.974249     -6.755996      5.425031
  H      -1.184763     -5.898488      4.111208
  H      -3.930998     -7.264087      4.108361
  H      -2.529992     -7.692882      3.082452
  H      -6.939211     -6.197286      2.304072
  H      -6.032305     -6.903792      3.649367
  H      -4.978800     -5.752840      1.013065
  H      -4.755932     -7.416215      1.624354
  H      -1.869087     -3.892215      0.422397
  H      -3.564142     -4.304785      0.117022
  H      -1.559815     -5.550350      2.056773
  H      -2.482516     -6.385529      0.777514
  C      -3.185677     -1.499067      0.189083
  C      -3.002637     -1.857337      1.666101
  C      -1.643014     -1.349554      2.231775
  C      -0.440862     -2.148043      1.809879
  C      -0.063413     -3.281475      2.544355
  C       1.026121     -4.061405      2.163638
  C       1.789598     -3.728545      1.036867
  C       2.974603     -4.575004      0.617192
  C       3.768995     -5.156855      1.764705
  C       4.386752     -4.314856      2.702865
  C       5.133160     -4.844510      3.755402
  C       5.277057     -6.229266      3.889656
  C       4.662005     -7.076341      2.967094
  C       3.910998     -6.541233      1.915569
  C       1.422991     -2.589247      0.308228
  C       0.325125     -1.812595      0.685337
  C      -7.672984     -5.155799      5.132964
  C      -7.043757     -4.222653      4.096242
  C      -8.063620     -3.744876      3.028037
  C      -9.110904     -2.831725      3.606402
  C     -10.375131     -3.306073      3.985479
  C     -11.313149     -2.460864      4.574760
  C     -11.023747     -1.107770      4.801988
  C     -12.050123     -0.194122      5.439011
  C     -12.530492     -0.692058      6.785078
  C     -13.838839     -1.158784      6.958236
  C     -14.270965     -1.636978      8.198724
  C     -13.396170     -1.652393      9.285834
  C     -12.087281     -1.186898      9.124850
  C     -11.659777     -0.713496      7.884691
  C      -9.765200     -0.629828      4.418113
  C      -8.825268     -1.478325      3.829885
  C      -3.407480     -5.549679      7.281558
  C      -2.793128     -4.480699      6.370331
  C      -1.398769     -3.982466      6.849392
  C      -0.253352     -4.960226      6.783054
  C      -0.122172     -6.018771      7.696042
  C       0.922581     -6.936132      7.585125
  C       1.876397     -6.828875      6.563348
  C       3.018613     -7.808734      6.462758
  C       4.211908     -7.469712      7.339394
  C       4.910568     -8.491047      7.996776
  C       6.039798     -8.207493      8.768407
  C       6.487622     -6.891138      8.896654
  C       5.795343     -5.863944      8.250313
  C       4.666632     -6.151156      7.480877
  C       1.765422     -5.755641      5.670258
  C       0.724537     -4.834350      5.788048
  H      -4.155224     -1.856064     -0.185638
  H      -2.393253     -1.922410     -0.442428
  H      -3.156567     -0.406866      0.072324
  H      -3.779094     -1.298964      2.215912
  H      -1.527230     -0.293588      1.940484
  H      -1.710108     -1.377641      3.331838
  H      -0.640422     -3.552929      3.430753
  H       1.307993     -4.928954      2.764042
  H       3.636390     -3.962821     -0.016888
  H       2.620791     -5.399629     -0.024394
  H       4.279593     -3.231910      2.604418
  H       5.608729     -4.176052      4.475502
  H       5.857755     -6.640795      4.716443
  H       4.767735     -8.158731      3.062601
  H       3.435634     -7.208825      1.192511
  H       2.015625     -2.297316     -0.562221
  H       0.072613     -0.921091      0.106132
  H      -6.923792     -5.466890      5.875197
  H      -8.491003     -4.644644      5.658061
  H      -8.092229     -6.057288      4.663117
  H      -6.719154     -3.314874      4.630849
  H      -7.495718     -3.217898      2.245152
  H      -8.542079     -4.617822      2.557899
  H     -10.627306     -4.355507      3.814240
  H     -12.287916     -2.856757      4.868852
  H     -11.613153      0.810750      5.546982
  H     -12.916590     -0.091655      4.766217
  H     -14.529096     -1.143070      6.111187
  H     -15.295631     -1.994584      8.315153
  H     -13.732111     -2.021421     10.256210
  H     -11.398819     -1.190236      9.972074
  H     -10.634462     -0.354582      7.763767
  H      -9.523129      0.424260      4.574577
  H      -7.855643     -1.075046      3.521615
  H      -4.429430     -5.781839      6.949085
  H      -2.828314     -6.482143      7.289783
  H      -3.453553     -5.184236      8.317441
  H      -3.442700     -3.593577      6.461495
  H      -1.141804     -3.096946      6.247147
  H      -1.531700     -3.635351      7.887918
  H      -0.838508     -6.123694      8.513450
  H       1.005644     -7.748430      8.311465
  H       3.355128     -7.852029      5.413281
  H       2.667928     -8.818078      6.726084
  H       4.563507     -9.522975      7.900997
  H       6.568224     -9.017733      9.274142
  H       7.367566     -6.666041      9.501396
  H       6.134335     -4.830830      8.348754
  H       4.130706     -5.339965      6.984416
  H       2.511859     -5.633839      4.881027
  H       0.671802     -3.995849      5.091204
  N      -4.508939     -2.049169      4.629852
  H      -4.949231     -2.159390      5.549480
  H      -5.157221     -1.480064      4.074775
  H      -3.675391     -1.470704      4.779895
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488143105385
  N      -3.218449     -3.287139      1.965997
  C      -2.800061     -4.224721      0.916444
  C      -2.526284     -5.583541      1.535283
  N      -3.569398     -5.903920      2.551613
  C      -4.839703     -6.359284      1.916827
  C      -5.999352     -6.122144      2.869951
  N      -5.843690     -4.798432      3.475661
  Mo     -4.028027     -4.045624      3.603292
  N      -2.852287     -4.876843      4.954177
  C      -2.173412     -6.119995      4.556142
  C      -3.061013     -6.867149      3.571397
  H      -1.976020     -6.769109      5.421080
  H      -1.187648     -5.905162      4.110828
  H      -3.932168     -7.274486      4.101897
  H      -2.530156     -7.696970      3.074692
  H      -6.941397     -6.201245      2.301056
  H      -6.034571     -6.910682      3.644791
  H      -4.979918     -5.752708      1.011947
  H      -4.757118     -7.417789      1.618857
  H      -1.872690     -3.887205      0.428225
  H      -3.568019     -4.299369      0.123640
  H      -1.562159     -5.550718      2.058081
  H      -2.483713     -6.381185      0.774965
  C      -3.193650     -1.495213      0.202387
  C      -3.007222     -1.856643      1.678258
  C      -1.647069     -1.348044      2.242117
  C      -0.445463     -2.146905      1.819361
  C      -0.068026     -3.280131      2.554364
  C       1.020072     -4.061236      2.172731
  C       1.782436     -3.729979      1.044505
  C       2.965274     -4.579313      0.624827
  C       3.763748     -5.154261      1.773311
  C       4.378394     -4.306783      2.708652
  C       5.127749     -4.830132      3.762190
  C       5.278033     -6.213788      3.900236
  C       4.666355     -7.066320      2.980431
  C       3.912327     -6.537519      1.927815
  C       1.416132     -2.590950      0.315611
  C       0.319405     -1.812879      0.693757
  C      -7.679651     -5.159967      5.129186
  C      -7.047713     -4.228081      4.092951
  C      -8.065467     -3.750512      3.022588
  C      -9.110832     -2.833536      3.598561
  C     -10.377219     -3.303535      3.975744
  C     -11.313481     -2.454886      4.562965
  C     -11.020087     -1.102565      4.789746
  C     -12.044362     -0.185444      5.425098
  C     -12.522877     -0.678286      6.773702
  C     -13.830464     -1.146088      6.949880
  C     -14.260827     -1.619878      8.192661
  C     -13.385024     -1.629695      9.279044
  C     -12.076956     -1.163002      9.115054
  C     -11.651182     -0.694028      7.872615
  C      -9.759390     -0.628976      4.407547
  C      -8.821195     -1.480900      3.821611
  C      -3.410776     -5.575332      7.281861
  C      -2.799378     -4.499931      6.376200
  C      -1.406854     -3.999522      6.858681
  C      -0.258760     -4.973934      6.790192
  C      -0.124848     -6.033777      7.701170
  C       0.922723     -6.947866      7.589089
  C       1.876712     -6.835953      6.567989
  C       3.021982     -7.811887      6.466139
  C       4.220706     -7.464715      7.332174
  C       4.939760     -8.483496      7.971517
  C       6.075434     -8.193472      8.730973
  C       6.509473     -6.872997      8.865286
  C       5.796668     -5.848501      8.237503
  C       4.661481     -6.142261      7.479952
  C       1.762692     -5.761433      5.676738
  C       0.719024     -4.843480      5.795654
  H      -4.162809     -1.853881     -0.171714
  H      -2.401000     -1.914718     -0.431437
  H      -3.167703     -0.402659      0.088252
  H      -3.783472     -1.300609      2.230820
  H      -1.531889     -0.292239      1.950111
  H      -1.712841     -1.375588      3.342246
  H      -0.644388     -3.550483      3.441518
  H       1.302441     -4.928844      2.772770
  H       3.624698     -3.971835     -0.016210
  H       2.608467     -5.408135     -0.009672
  H       4.265817     -3.224690      2.607175
  H       5.600494     -4.157620      4.480376
  H       5.860952     -6.620484      4.727840
  H       4.777268     -8.147902      3.078890
  H       3.438963     -7.209391      1.207405
  H       2.008018     -2.300376     -0.555801
  H       0.066991     -0.921413      0.114462
  H      -6.932574     -5.470112      5.873941
  H      -8.499263     -4.648353      5.651329
  H      -8.097261     -6.062053      4.659001
  H      -6.723770     -3.319653      4.626910
  H      -7.495711     -3.226570      2.239032
  H      -8.546272     -4.623117      2.554254
  H     -10.632574     -4.352255      3.804843
  H     -12.289977     -2.847534      4.855655
  H     -11.606252      0.819378      5.528703
  H     -12.911895     -0.084454      4.753460
  H     -14.521496     -1.134522      6.103403
  H     -15.284904     -1.978373      8.311476
  H     -13.719585     -1.995239     10.251210
  H     -11.387800     -1.161876      9.961718
  H     -10.626548     -0.334007      7.749261
  H      -9.514226      0.424460      4.563612
  H      -7.849715     -1.081137      3.514622
  H      -4.431219     -5.809875      6.946453
  H      -2.827913     -6.505469      7.287125
  H      -3.460051     -5.214343      8.319142
  H      -3.451900     -3.615509      6.471622
  H      -1.151804     -3.110899      6.260168
  H      -1.541917     -3.656762      7.898378
  H      -0.841164     -6.142372      8.518121
  H       1.007604     -7.761408      8.313815
  H       3.352254     -7.860245      5.414781
  H       2.676130     -8.820886      6.737184
  H       4.603572     -9.518591      7.871205
  H       6.619974     -9.001778      9.222500
  H       7.394563     -6.642866      9.460546
  H       6.124524     -4.812290      8.341029
  H       4.109706     -5.333160      6.997786
  H       2.508715     -5.636444      4.887612
  H       0.664261     -4.003617      5.100661
  N      -4.507466     -2.061251      4.645965
  H      -4.953107     -2.175617      5.562513
  H      -5.148868     -1.483004      4.092383
  H      -3.670403     -1.490251      4.804771
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488150279138
  N      -3.221727     -3.288097      1.979078
  C      -2.802385     -4.221328      0.925906
  C      -2.527077     -5.582293      1.538951
  N      -3.570970     -5.909146      2.552698
  C      -4.839930     -6.363808      1.914805
  C      -6.000804     -6.130775      2.867510
  N      -5.846909     -4.808445      3.476723
  Mo     -4.032061     -4.055635      3.611987
  N      -2.857923     -4.892142      4.961408
  C      -2.176276     -6.131915      4.557408
  C      -3.061648     -6.876065      3.568550
  H      -1.977813     -6.784967      5.419136
  H      -1.190792     -5.912939      4.113473
  H      -3.932575     -7.287932      4.095938
  H      -2.528382     -7.702295      3.068414
  H      -6.942427     -6.209124      2.297851
  H      -6.035842     -6.921548      3.640083
  H      -4.979449     -5.754056      1.011959
  H      -4.755863     -7.421171      1.613242
  H      -1.875668     -3.880847      0.438502
  H      -3.570637     -4.293889      0.133170
  H      -1.563647     -5.550353      2.063127
  H      -2.482071     -6.376130      0.774789
  C      -3.205057     -1.491802      0.219867
  C      -3.015304     -1.856384      1.694574
  C      -1.655775     -1.344906      2.257330
  C      -0.453543     -2.142782      1.834479
  C      -0.075715     -3.275803      2.569724
  C       1.011738     -4.057109      2.187367
  C       1.773530     -3.726260      1.058444
  C       2.955102     -4.577437      0.638825
  C       3.755293     -5.149608      1.787740
  C       4.366681     -4.300229      2.723541
  C       5.117558     -4.821340      3.777063
  C       5.273068     -6.204391      3.914547
  C       4.664683     -7.058870      2.994265
  C       3.908900     -6.532377      1.941706
  C       1.407270     -2.587289      0.329706
  C       0.310725     -1.808993      0.708468
  C      -7.688641     -5.167411      5.124319
  C      -7.052916     -4.237205      4.088905
  C      -8.067273     -3.760228      3.015032
  C      -9.110286     -2.837892      3.586799
  C     -10.379986     -3.301659      3.960530
  C     -11.314187     -2.447978      4.543851
  C     -11.015279     -1.096722      4.769931
  C     -12.036948     -0.174504      5.402020
  C     -12.512610     -0.659193      6.754613
  C     -13.819191     -1.128006      6.935814
  C     -14.246793     -1.594628      8.182236
  C     -13.369230     -1.596094      9.267281
  C     -12.062233     -1.128238      9.098294
  C     -11.639188     -0.666456      7.852220
  C      -9.751269     -0.629402      4.391014
  C      -8.815164     -1.486323      3.809152
  C      -3.414213     -5.605471      7.285240
  C      -2.806943     -4.522785      6.385529
  C      -1.416540     -4.019524      6.871600
  C      -0.265796     -4.990664      6.801766
  C      -0.127990     -6.049433      7.713310
  C       0.922264     -6.960497      7.601053
  C       1.874628     -6.846920      6.578614
  C       3.022381     -7.819401      6.476031
  C       4.231854     -7.459565      7.322070
  C       4.989718     -8.474300      7.922083
  C       6.138070     -8.173912      8.657826
  C       6.546290     -6.846791      8.808028
  C       5.794565     -5.826536      8.220329
  C       4.646701     -6.130768      7.486097
  C       1.756065     -5.773833      5.686144
  C       0.710200     -4.858489      5.805695
  H      -4.173147     -1.853447     -0.154138
  H      -2.411295     -1.906197     -0.415980
  H      -3.183830     -0.398851      0.108633
  H      -3.792576     -1.304220      2.249670
  H      -1.542163     -0.289183      1.964490
  H      -1.720771     -1.371633      3.357500
  H      -0.651584     -3.545885      3.457296
  H       1.295164     -4.925141      2.786260
  H       3.613341     -3.972705     -0.005991
  H       2.596151     -5.408404      0.008331
  H       4.249435     -3.218609      2.622372
  H       5.587158     -4.147569      4.496147
  H       5.856931     -6.609336      4.742288
  H       4.779803     -8.140043      3.092245
  H       3.437308     -7.205851      1.221611
  H       1.998803     -2.296787     -0.541973
  H       0.058004     -0.917602      0.129191
  H      -6.945005     -5.474904      5.873594
  H      -8.511561     -4.655613      5.641085
  H      -8.102522     -6.071172      4.654018
  H      -6.730137     -3.327849      4.622077
  H      -7.494436     -3.240708      2.230808
  H      -8.550740     -4.632622      2.549065
  H     -10.639761     -4.349372      3.790082
  H     -12.293360     -2.835900      4.833906
  H     -11.597453      0.830386      5.498766
  H     -12.905987     -0.076419      4.731930
  H     -14.511574     -1.122715      6.090378
  H     -15.270094     -1.954007      8.304998
  H     -13.701610     -1.956034     10.242285
  H     -11.371827     -1.120476      9.943908
  H     -10.615433     -0.305318      7.724864
  H      -9.501880      0.423157      4.546350
  H      -7.840835     -1.091592      3.504664
  H      -4.432885     -5.843468      6.946898
  H      -2.826561     -6.532607      7.286852
  H      -3.466877     -5.249558      8.324074
  H      -3.462874     -3.641464      6.485769
  H      -1.163475     -3.128114      6.276351
  H      -1.553980     -3.680598      7.912208
  H      -0.843386     -6.159574      8.530897
  H       1.010128     -7.773271      8.326278
  H       3.340975     -7.879775      5.421502
  H       2.683032     -8.826379      6.762585
  H       4.673883     -9.514575      7.809769
  H       6.713007     -8.979232      9.118687
  H       7.441427     -6.608596      9.384807
  H       6.101640     -4.785352      8.336928
  H       4.064857     -5.324840      7.035123
  H       2.500212     -5.648343      4.895306
  H       0.652382     -4.018883      5.110669
  N      -4.507484     -2.077429      4.667178
  H      -4.959915     -2.196934      5.579761
  H      -5.140294     -1.487971      4.115552
  H      -3.666445     -1.515478      4.836983
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488178581774
  N      -3.229634     -3.291539      2.010655
  C      -2.807637     -4.214165      0.948967
  C      -2.528668     -5.580104      1.548320
  N      -3.574420     -5.922287      2.555619
  C      -4.840119     -6.375159      1.910126
  C      -6.004067     -6.152164      2.861642
  N      -5.854683     -4.833249      3.479420
  Mo     -4.041904     -4.080394      3.632820
  N      -2.871738     -4.929486      4.978700
  C      -2.183190     -6.160964      4.560871
  C      -3.062995     -6.897981      3.562051
  H      -1.982275     -6.823308      5.414910
  H      -1.198332     -5.932048      4.120541
  H      -3.933376     -7.320576      4.081838
  H      -2.523994     -7.715589      3.053883
  H      -6.944486     -6.228819      2.289857
  H      -6.038668     -6.948298      3.628717
  H      -4.978031     -5.757823      1.012224
  H      -4.752409     -7.429715      1.599945
  H      -1.882328     -3.866499      0.463962
  H      -3.576274     -4.281743      0.156120
  H      -1.566973     -5.550138      2.075869
  H      -2.477724     -6.364917      0.775232
  C      -3.231944     -1.484667      0.262383
  C      -3.034543     -1.856912      1.734246
  C      -1.676656     -1.338666      2.294841
  C      -0.472525     -2.133533      1.871754
  C      -0.093337     -3.266051      2.607272
  C       0.993360     -4.047050      2.223458
  C       1.753963     -3.716309      1.093347
  C       2.933781     -4.570145      0.673892
  C       3.736527     -5.138020      1.823591
  C       4.341163     -4.285811      2.761307
  C       5.094345     -4.803483      3.814792
  C       5.259784     -6.185427      3.950153
  C       4.658193     -7.042827      3.027944
  C       3.899630     -6.519924      1.975494
  C       1.387171     -2.577522      0.365080
  C       0.290466     -1.799546      0.745060
  C      -7.709856     -5.187008      5.112875
  C      -7.065358     -4.260290      4.079805
  C      -8.071667     -3.784665      2.997740
  C      -9.108800     -2.849405      3.559335
  C     -10.385941     -3.298136      3.925958
  C     -11.314894     -2.432144      4.499696
  C     -11.002957     -1.083293      4.722769
  C     -12.018147     -0.148464      5.346558
  C     -12.487314     -0.612945      6.708548
  C     -13.791774     -1.083011      6.901972
  C     -14.213081     -1.531704      8.157047
  C     -13.331335     -1.513581      9.238622
  C     -12.026572     -1.044147      9.057456
  C     -11.609758     -0.600342      7.802753
  C      -9.731465     -0.631095      4.350670
  C      -8.800682     -1.500245      3.778727
  C      -3.422747     -5.677796      7.293113
  C      -2.825709     -4.577933      6.407590
  C      -1.440779     -4.067176      6.902276
  C      -0.283228     -5.029923      6.829732
  C      -0.135912     -6.086209      7.742412
  C       0.921156     -6.989533      7.629728
  C       1.869912     -6.871254      6.604509
  C       3.023674     -7.835211      6.499727
  C       4.257992     -7.445594      7.296171
  C       5.103482     -8.445792      7.795869
  C       6.280433     -8.120094      8.472639
  C       6.630456     -6.781485      8.664858
  C       5.791161     -5.776454      8.179170
  C       4.614644     -6.106198      7.502878
  C       1.740580     -5.801243      5.709633
  C       0.688996     -4.892785      5.830590
  H      -4.197557     -1.852949     -0.111554
  H      -2.435790     -1.887181     -0.378205
  H      -3.221451     -0.390874      0.158199
  H      -3.814140     -1.313994      2.295338
  H      -1.567083     -0.282987      2.000455
  H      -1.740130     -1.363869      3.395076
  H      -0.668211     -3.536065      3.495546
  H       1.279336     -4.915934      2.819823
  H       3.590023     -3.969763      0.023050
  H       2.571479     -5.404589      0.049896
  H       4.215040     -3.205073      2.661513
  H       5.557494     -4.127993      4.536464
  H       5.845003     -6.587601      4.778153
  H       4.781342     -8.123253      3.124175
  H       3.431863     -7.195869      1.255183
  H       1.977936     -2.286604     -0.506987
  H       0.036606     -0.908411      0.165889
  H      -6.974313     -5.488405      5.872521
  H      -8.540495     -4.675139      5.617167
  H      -8.114885     -6.094578      4.642129
  H      -6.745521     -3.348949      4.611542
  H      -7.491587     -3.275765      2.211942
  H      -8.561410     -4.656475      2.537302
  H     -10.656157     -4.343554      3.757591
  H     -12.300130     -2.808621      4.784282
  H     -11.574948      0.856231      5.426730
  H     -12.890622     -0.057088      4.680068
  H     -14.487387     -1.092515      6.059226
  H     -15.234761     -1.892280      8.289398
  H     -13.658765     -1.859469     10.220366
  H     -11.333145     -1.020848      9.900318
  H     -10.587847     -0.237526      7.665689
  H      -9.472046      0.419455      4.503258
  H      -7.819955     -1.117607      3.479330
  H      -4.436990     -5.924421      6.947751
  H      -2.823417     -6.597400      7.286609
  H      -3.483712     -5.333815      8.335440
  H      -3.490326     -3.704546      6.518848
  H      -1.192750     -3.169376      6.314453
  H      -1.584143     -3.737076      7.944843
  H      -0.849277     -6.200585      8.561261
  H       1.016266     -7.800646      8.355876
  H       3.313909     -7.924879      5.438680
  H       2.700989     -8.836539      6.823419
  H       4.833648     -9.495075      7.651595
  H       6.923905     -8.914467      8.855269
  H       7.548229     -6.523583      9.195766
  H       6.051502     -4.726979      8.330188
  H       3.965377     -5.311677      7.131018
  H       2.480845     -5.673562      4.915462
  H       0.623786     -4.053721      5.135651
  N      -4.509312     -2.117016      4.716988
  H      -4.977993     -2.248410      5.619727
  H      -5.121951     -1.502401      4.170112
  H      -3.660104     -1.576046      4.912524
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488192880473
  N      -3.230745     -3.299883      2.008457
  C      -2.807595     -4.225848      0.950323
  C      -2.530098     -5.589985      1.554551
  N      -3.576855     -5.928068      2.562076
  C      -4.842419     -6.382049      1.917225
  C      -6.006866     -6.155656      2.867405
  N      -5.856250     -4.835760      3.482589
  Mo     -4.043558     -4.082582      3.633398
  N      -2.873022     -4.927028      4.982113
  C      -2.186177     -6.160918      4.568373
  C      -3.066989     -6.900514      3.572398
  H      -1.985797     -6.820538      5.424626
  H      -1.201148     -5.934728      4.127078
  H      -3.938058     -7.319820      4.093744
  H      -2.528995     -7.721015      3.067800
  H      -6.946929     -6.232253      2.294998
  H      -6.043255     -6.950178      3.636068
  H      -4.979591     -5.767178      1.017507
  H      -4.755176     -7.437480      1.609937
  H      -1.881320     -3.880367      0.465505
  H      -3.574885     -4.295714      0.156352
  H      -1.568886     -5.558666      2.082863
  H      -2.478815     -6.377544      0.784294
  C      -3.228766     -1.498280      0.254442
  C      -3.036066     -1.865817      1.728059
  C      -1.680529     -1.345040      2.291500
  C      -0.473582     -2.136580      1.869893
  C      -0.093831     -3.270110      2.603617
  C       0.996422     -4.046955      2.221356
  C       1.759981     -3.710884      1.094757
  C       2.944021     -4.559604      0.676554
  C       3.746692     -5.127728      1.826081
  C       4.351922     -4.276009      2.763864
  C       5.107806     -4.794101      3.815217
  C       5.275221     -6.176038      3.948481
  C       4.672294     -7.032958      3.026686
  C       3.911092     -6.509676      1.976359
  C       1.392230     -2.571344      0.368171
  C       0.291987     -1.797616      0.746516
  C      -7.710720     -5.185242      5.117809
  C      -7.066073     -4.260707      4.083027
  C      -8.072325     -3.786050      3.000583
  C      -9.109883     -2.850608      3.561021
  C     -10.387619     -3.299038      3.925965
  C     -11.317200     -2.432777      4.498247
  C     -11.005297     -1.083961      4.721575
  C     -12.020981     -0.149011      5.344323
  C     -12.488050     -0.611465      6.707775
  C     -13.792148     -1.081439      6.903849
  C     -14.211506     -1.528251      8.160229
  C     -13.328128     -1.508351      9.240446
  C     -12.023699     -1.039020      9.056614
  C     -11.608840     -0.597063      7.800615
  C      -9.733174     -0.632077      4.351253
  C      -8.801790     -1.501507      3.780711
  C      -3.426046     -5.667656      7.298557
  C      -2.826795     -4.571448      6.409940
  C      -1.440932     -4.061982      6.903875
  C      -0.283379     -5.024391      6.827090
  C      -0.135184     -6.084120      7.735745
  C       0.921339     -6.987445      7.618178
  C       1.868556     -6.865590      6.591868
  C       3.021557     -7.829648      6.480459
  C       4.252304     -7.449859      7.286655
  C       5.102846     -8.454737      7.767850
  C       6.276076     -8.135276      8.453977
  C       6.617166     -6.798605      8.674028
  C       5.772092     -5.789165      8.207704
  C       4.599587     -6.112627      7.521577
  C       1.739147     -5.791570      5.701999
  C       0.688022     -4.883297      5.827713
  H      -4.193107     -1.867803     -0.121533
  H      -2.430369     -1.902575     -0.382172
  H      -3.218138     -0.404809      0.146936
  H      -3.818157     -1.321892      2.284692
  H      -1.572563     -0.288892      1.998174
  H      -1.745615     -1.371162      3.391628
  H      -0.670755     -3.544159      3.489329
  H       1.283302     -4.916724      2.816042
  H       3.599413     -3.955390      0.028432
  H       2.585875     -5.393882      0.049956
  H       4.224693     -3.195292      2.665063
  H       5.571943     -4.118876      4.536507
  H       5.862903     -6.578806      4.774426
  H       4.796741     -8.113371      3.121550
  H       3.442864     -7.185309      1.256073
  H       1.984863     -2.276250     -0.501216
  H       0.037388     -0.905783      0.168736
  H      -6.974927     -5.485901      5.877492
  H      -8.540739     -4.671925      5.621674
  H      -8.116658     -6.093328      4.648851
  H      -6.744994     -3.348877      4.613162
  H      -7.492139     -3.277705      2.214488
  H      -8.561581     -4.658375      2.540606
  H     -10.657742     -4.344448      3.757428
  H     -12.302901     -2.809027      4.781517
  H     -11.578838      0.856339      5.422123
  H     -12.894260     -0.059966      4.678607
  H     -14.488948     -1.092361      6.062105
  H     -15.232924     -1.888784      8.294690
  H     -13.654017     -1.852790     10.223211
  H     -11.329038     -1.014337      9.898418
  H     -10.587199     -0.234316      7.661403
  H      -9.473785      0.418448      4.504031
  H      -7.820618     -1.118996      3.482589
  H      -4.440867     -5.913377      6.954226
  H      -2.828491     -6.588413      7.293748
  H      -3.485872     -5.321137      8.340093
  H      -3.489254     -3.696063      6.518446
  H      -1.193559     -3.162780      6.317956
  H      -1.582929     -3.734419      7.947413
  H      -0.847698     -6.201272      8.554933
  H       1.017433     -7.801183      8.341237
  H       3.316615     -7.905675      5.419854
  H       2.696856     -8.835172      6.789136
  H       4.840447     -9.502654      7.601189
  H       6.923897     -8.933113      8.821771
  H       7.532415     -6.545706      9.211641
  H       6.025448     -4.741381      8.380608
  H       3.945489     -5.315152      7.164462
  H       2.479471     -5.660248      4.908451
  H       0.622726     -4.041206      5.136458
  N      -4.509494     -2.115191      4.710800
  H      -4.971434     -2.242714      5.617580
  H      -5.127169     -1.504328      4.165412
  H      -3.660164     -1.571372      4.897755
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488206159741
  N      -3.229653     -3.308425      1.997629
  C      -2.802814     -4.239466      0.945773
  C      -2.527277     -5.600321      1.558528
  N      -3.576078     -5.931894      2.565821
  C      -4.840905     -6.387855      1.921006
  C      -6.006795     -6.157227      2.868442
  N      -5.856125     -4.835565      3.479714
  Mo     -4.043898     -4.080769      3.626980
  N      -2.874803     -4.917767      4.981837
  C      -2.188986     -6.154901      4.575604
  C      -3.069402     -6.899115      3.582677
  H      -1.990154     -6.810159      5.435504
  H      -1.203294     -5.932179      4.134165
  H      -3.941986     -7.313720      4.105245
  H      -2.531823     -7.723798      3.084423
  H      -6.945675     -6.234765      2.294161
  H      -6.045639     -6.949112      3.639659
  H      -4.976700     -5.776674      1.018555
  H      -4.753767     -7.444542      1.618000
  H      -1.874566     -3.896655      0.462708
  H      -3.566817     -4.313317      0.148974
  H      -1.567114     -5.565953      2.088565
  H      -2.474682     -6.392670      0.793325
  C      -3.220567     -1.514879      0.235062
  C      -3.034639     -1.875423      1.711215
  C      -1.682099     -1.351722      2.278633
  C      -0.471630     -2.140596      1.861795
  C      -0.090582     -3.272412      2.597267
  C       1.004832     -4.044872      2.220120
  C       1.771946     -3.705897      1.097047
  C       2.963388     -4.547181      0.684040
  C       3.760395     -5.117907      1.835957
  C       4.362702     -4.268254      2.777427
  C       5.115126     -4.788462      3.830282
  C       5.281661     -6.170700      3.961568
  C       4.681059     -7.025604      3.036377
  C       3.923510     -6.500261      1.984498
  C       1.402058     -2.568449      0.367934
  C       0.297068     -1.799261      0.741106
  C      -7.705797     -5.184388      5.120535
  C      -7.064935     -4.260680      4.082796
  C      -8.074418     -3.788411      3.002379
  C      -9.112137     -2.854060      3.564028
  C     -10.388427     -3.304022      3.932234
  C     -11.318110     -2.438566      4.505508
  C     -11.007735     -1.089100      4.726867
  C     -12.023223     -0.154967      5.351193
  C     -12.485286     -0.616446      6.716719
  C     -13.788176     -1.087603      6.917805
  C     -14.202700     -1.533430      8.176121
  C     -13.315624     -1.511389      9.253262
  C     -12.012314     -1.040905      9.064400
  C     -11.602310     -0.599905      7.806477
  C      -9.737075     -0.635656      4.353393
  C      -8.805662     -1.504273      3.781612
  C      -3.435260     -5.646383      7.300416
  C      -2.831452     -4.555711      6.408076
  C      -1.445605     -4.047116      6.903347
  C      -0.288701     -5.010217      6.825462
  C      -0.142791     -6.073773      7.730122
  C       0.911336     -6.979370      7.608403
  C       1.858347     -6.855558      6.582141
  C       3.008177     -7.822478      6.463621
  C       4.238133     -7.454978      7.276786
  C       5.093689     -8.466635      7.734350
  C       6.265901     -8.157305      8.426713
  C       6.600946     -6.824403      8.677039
  C       5.750783     -5.808565      8.234478
  C       4.579347     -6.121861      7.541737
  C       1.732481     -5.776791      5.697652
  C       0.683519     -4.866658      5.827241
  H      -4.183907     -1.884723     -0.143144
  H      -2.420151     -1.923567     -0.396130
  H      -3.207813     -0.421956      0.122399
  H      -3.819643     -1.329337      2.261613
  H      -1.574965     -0.295636      1.984658
  H      -1.750644     -1.376651      3.378613
  H      -0.669707     -3.548561      3.480887
  H       1.292576     -4.913048      2.816670
  H       3.620665     -3.935361      0.045127
  H       2.614182     -5.379367      0.049661
  H       4.236428     -3.187275      2.680156
  H       5.577566     -4.114632      4.553931
  H       5.867321     -6.575115      4.788162
  H       4.804658     -8.106278      3.129722
  H       3.457866     -7.174340      1.261125
  H       1.996922     -2.270736     -0.499024
  H       0.041269     -0.908935      0.161545
  H      -6.967921     -5.482296      5.879268
  H      -8.535582     -4.671311      5.625084
  H      -8.111350     -6.094152      4.654525
  H      -6.742952     -3.348186      4.611186
  H      -7.496786     -3.280114      2.214360
  H      -8.562892     -4.662184      2.544299
  H     -10.657245     -4.350034      3.765401
  H     -12.302630     -2.815986      4.791313
  H     -11.582218      0.851057      5.426660
  H     -12.898527     -0.068143      4.687893
  H     -14.487833     -1.100326      6.078463
  H     -15.223244     -1.894924      8.314542
  H     -13.637740     -1.855107     10.237518
  H     -11.314781     -1.014549      9.903768
  H     -10.581545     -0.236255      7.663327
  H      -9.478914      0.415393      4.504547
  H      -7.825760     -1.120396      3.481057
  H      -4.450281     -5.891312      6.956116
  H      -2.840134     -6.568767      7.299674
  H      -3.495349     -5.295798      8.340557
  H      -3.491855     -3.678007      6.510726
  H      -1.197220     -3.147803      6.318128
  H      -1.587920     -3.720337      7.947046
  H      -0.855898     -6.192482      8.548525
  H       1.005719     -7.796461      8.327871
  H       3.305842     -7.886999      5.403069
  H       2.680314     -8.830923      6.759157
  H       4.836525     -9.511773      7.543600
  H       6.917594     -8.960327      8.775917
  H       7.515534     -6.579549      9.219468
  H       5.999438     -4.763835      8.430964
  H       3.921120     -5.319644      7.203471
  H       2.474044     -5.643025      4.905736
  H       0.619872     -4.021617      5.139358
  N      -4.513251     -2.106616      4.690436
  H      -4.963828     -2.227708      5.603799
  H      -5.142140     -1.506813      4.145515
  H      -3.666800     -1.553214      4.861834
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488217125120
  N      -3.232894     -3.315853      1.983916
  C      -2.803159     -4.250363      0.936647
  C      -2.526842     -5.608180      1.556141
  N      -3.575334     -5.935428      2.564804
  C      -4.839962     -6.394625      1.921888
  C      -6.005996     -6.161794      2.868641
  N      -5.856267     -4.838224      3.475864
  Mo     -4.045141     -4.080157      3.618003
  N      -2.875220     -4.909931      4.976807
  C      -2.188944     -6.148695      4.576147
  C      -3.068882     -6.897790      3.586279
  H      -1.989815     -6.800220      5.438786
  H      -1.203313     -5.927461      4.133904
  H      -3.941561     -7.309676      4.110796
  H      -2.531244     -7.725106      3.092478
  H      -6.944563     -6.241869      2.294162
  H      -6.044389     -6.951107      3.642475
  H      -4.976825     -5.787022      1.017187
  H      -4.752036     -7.452339      1.622687
  H      -1.874133     -3.908555      0.454291
  H      -3.565173     -4.328155      0.138331
  H      -1.566764     -5.570065      2.086058
  H      -2.473524     -6.404570      0.795212
  C      -3.219023     -1.527537      0.215737
  C      -3.037868     -1.883500      1.693544
  C      -1.687475     -1.357564      2.264054
  C      -0.474406     -2.145332      1.852676
  C      -0.093304     -3.275137      2.590984
  C       1.005947     -4.045208      2.219322
  C       1.776687     -3.705466      1.099277
  C       2.974225     -4.541271      0.692872
  C       3.770802     -5.104412      1.848662
  C       4.363026     -4.248901      2.791109
  C       5.116072     -4.761550      3.847324
  C       5.293078     -6.142262      3.981127
  C       4.702245     -7.002988      3.055080
  C       3.944189     -6.485284      1.999874
  C       1.406103     -2.570259      0.366710
  C       0.297551     -1.803746      0.734171
  C      -7.701106     -5.188236      5.121997
  C      -7.064191     -4.264397      4.082037
  C      -8.077046     -3.793991      3.003971
  C      -9.113579     -2.859415      3.567187
  C     -10.388618     -3.309213      3.939881
  C     -11.316870     -2.443216      4.514555
  C     -11.006234     -1.093430      4.733234
  C     -12.019981     -0.158684      5.359503
  C     -12.476873     -0.618250      6.727457
  C     -13.778984     -1.088900      6.934362
  C     -14.188591     -1.532721      8.194985
  C     -13.297308     -1.509165      9.268578
  C     -11.994643     -1.039226      9.073856
  C     -11.589574     -0.600214      7.813664
  C      -9.736816     -0.640083      4.355400
  C      -8.806905     -1.509222      3.781902
  C      -3.441229     -5.629952      7.296530
  C      -2.834315     -4.543031      6.401799
  C      -1.448804     -4.034338      6.897881
  C      -0.292351     -4.998071      6.820758
  C      -0.149863     -6.065156      7.721840
  C       0.901951     -6.973075      7.597455
  C       1.850141     -6.847662      6.572605
  C       2.996590     -7.817894      6.448796
  C       4.224457     -7.464019      7.271106
  C       5.078244     -8.484033      7.713486
  C       6.248199     -8.187310      8.414884
  C       6.582655     -6.859128      8.690090
  C       5.734564     -5.835380      8.262288
  C       4.565254     -6.136040      7.560200
  C       1.729169     -5.764225      5.693160
  C       0.682171     -4.852208      5.825072
  H      -4.181919     -1.896990     -0.163958
  H      -2.417644     -1.939742     -0.411868
  H      -3.204093     -0.435005      0.099708
  H      -3.824815     -1.336097      2.239788
  H      -1.580433     -0.301914      1.968412
  H      -1.759409     -1.380160      3.363892
  H      -0.675024     -3.551686      3.472775
  H       1.292727     -4.911516      2.818993
  H       3.630488     -3.926322      0.055926
  H       2.632556     -5.376510      0.058444
  H       4.228912     -3.169016      2.692298
  H       5.570888     -4.082879      4.571231
  H       5.879640     -6.540880      4.809868
  H       4.833665     -8.082570      3.150485
  H       3.487075     -7.163899      1.275323
  H       2.003313     -2.271875     -0.498383
  H       0.041562     -0.915223      0.151959
  H      -6.961321     -5.483337      5.879964
  H      -8.531260     -4.676339      5.627163
  H      -8.105404     -6.099630      4.658134
  H      -6.741668     -3.351576      4.609471
  H      -7.501997     -3.286374      2.213609
  H      -8.565737     -4.668824      2.548148
  H     -10.657544     -4.355542      3.775292
  H     -12.300488     -2.820438      4.803703
  H     -11.578793      0.847457      5.432158
  H     -12.897552     -0.073135      4.699091
  H     -14.481923     -1.102970      6.097802
  H     -15.208619     -1.893855      8.337991
  H     -13.615640     -1.851283     10.254609
  H     -11.293778     -1.011740      9.910391
  H     -10.569310     -0.237033      7.665958
  H      -9.478449      0.411214      4.504337
  H      -7.828124     -1.125270      3.477831
  H      -4.456667     -5.873825      6.952728
  H      -2.848302     -6.553779      7.298295
  H      -3.500961     -5.276864      8.335849
  H      -3.494076     -3.664328      6.500072
  H      -1.199366     -3.135906      6.311850
  H      -1.591691     -3.706590      7.941199
  H      -0.864178     -6.184951      8.538961
  H       0.993625     -7.793359      8.313613
  H       3.298599     -7.871203      5.388883
  H       2.664314     -8.828708      6.730990
  H       4.821865     -9.525522      7.502873
  H       6.898470     -8.996661      8.751914
  H       7.495374     -6.624273      9.240018
  H       5.982963     -4.794377      8.477828
  H       3.908716     -5.327708      7.233469
  H       2.473140     -5.627806      4.903997
  H       0.620694     -4.004673      5.139983
  N      -4.518715     -2.100747      4.670154
  H      -4.959763     -2.217048      5.588744
  H      -5.157568     -1.511093      4.125670
  H      -3.675509     -1.538508      4.828505
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488193194047
  N      -3.246583     -3.350775      1.971239
  C      -2.809527     -4.294843      0.936104
  C      -2.532827     -5.645425      1.571018
  N      -3.584141     -5.964042      2.579533
  C      -4.846837     -6.430387      1.938524
  C      -6.014665     -6.189984      2.881455
  N      -5.864538     -4.862247      3.478825
  Mo     -4.056058     -4.098982      3.614573
  N      -2.883548     -4.911857      4.982838
  C      -2.199260     -6.155805      4.593745
  C      -3.079917     -6.914930      3.612618
  H      -1.998933     -6.798751      5.462480
  H      -1.214158     -5.939903      4.147865
  H      -3.953688     -7.319751      4.140940
  H      -2.542358     -7.748893      3.129867
  H      -6.952461     -6.273271      2.306077
  H      -6.055426     -6.973511      3.661018
  H      -4.982871     -5.830775      1.028353
  H      -4.757405     -7.490497      1.648475
  H      -1.879098     -3.956381      0.453795
  H      -3.567338     -4.383416      0.134817
  H      -1.574781     -5.599132      2.103953
  H      -2.474510     -6.449759      0.818880
  C      -3.229757     -1.585707      0.178974
  C      -3.064146     -1.920108      1.663509
  C      -1.727676     -1.371833      2.244236
  C      -0.499231     -2.146718      1.854035
  C      -0.117067     -3.270614      2.600816
  C       0.999544     -4.025386      2.250854
  C       1.787802     -3.674985      1.146250
  C       3.007377     -4.491810      0.767117
  C       3.795735     -5.031664      1.939599
  C       4.358394     -4.159303      2.884735
  C       5.108888     -4.650722      3.952823
  C       5.313244     -6.026600      4.096208
  C       4.750420     -6.904153      3.168277
  C       3.994468     -6.408012      2.101305
  C       1.414911     -2.546690      0.404449
  C       0.288039     -1.796266      0.749192
  C      -7.708061     -5.195247      5.130032
  C      -7.071164     -4.281655      4.081454
  C      -8.084440     -3.818775      3.000773
  C      -9.117097     -2.876071      3.557360
  C     -10.396469     -3.316389      3.926546
  C     -11.321413     -2.442354      4.494428
  C     -11.002826     -1.093893      4.709918
  C     -12.011773     -0.151583      5.332364
  C     -12.450326     -0.591817      6.712837
  C     -13.747923     -1.064455      6.942579
  C     -14.140272     -1.490902      8.214566
  C     -13.236006     -1.447718      9.276694
  C     -11.937769     -0.975583      9.059105
  C     -11.549920     -0.553904      7.787618
  C      -9.729044     -0.650054      4.335546
  C      -8.802624     -1.527173      3.768706
  C      -3.451716     -5.606388      7.310137
  C      -2.839451     -4.531813      6.404175
  C      -1.449587     -4.027902      6.895017
  C      -0.298350     -4.997471      6.812696
  C      -0.154642     -6.062331      7.716370
  C       0.888381     -6.979246      7.583883
  C       1.824259     -6.866576      6.546173
  C       2.958343     -7.848252      6.406726
  C       4.203687     -7.509578      7.208378
  C       5.115003     -8.525312      7.529635
  C       6.303249     -8.236485      8.202392
  C       6.599108     -6.921248      8.570187
  C       5.692723     -5.903541      8.265796
  C       4.505315     -6.196027      7.590703
  C       1.704142     -5.784042      5.665756
  C       0.667430     -4.861790      5.807082
  H      -4.184060     -1.969266     -0.208320
  H      -2.416013     -1.997956     -0.432413
  H      -3.224012     -0.494680      0.048888
  H      -3.864822     -1.374869      2.191818
  H      -1.629872     -0.317354      1.941255
  H      -1.810945     -1.385723      3.343429
  H      -0.710665     -3.554157      3.472434
  H       1.288854     -4.887584      2.855215
  H       3.661955     -3.870068      0.135127
  H       2.690659     -5.338864      0.135443
  H       4.202362     -3.083120      2.777614
  H       5.540266     -3.958913      4.678653
  H       5.897753     -6.409431      4.933647
  H       4.902738     -7.980264      3.271677
  H       3.558757     -7.100132      1.376345
  H       2.024398     -2.239387     -0.448873
  H       0.030536     -0.912222      0.160840
  H      -6.969482     -5.479987      5.893090
  H      -8.540824     -4.679605      5.627172
  H      -8.108756     -6.112975      4.675608
  H      -6.745702     -3.364692      4.599894
  H      -7.509025     -3.320290      2.204878
  H      -8.576396     -4.696406      2.553917
  H     -10.671539     -4.361530      3.764582
  H     -12.308590     -2.812354      4.780807
  H     -11.572295      0.856561      5.384576
  H     -12.897374     -0.078518      4.681408
  H     -14.460752     -1.093618      6.114825
  H     -15.156958     -1.853862      8.375585
  H     -13.540784     -1.776343     10.271559
  H     -11.227049     -0.932640      9.886633
  H     -10.533194     -0.188687      7.621714
  H      -9.464684      0.400180      4.481435
  H      -7.820280     -1.150481      3.466920
  H      -4.469163     -5.847912      6.970531
  H      -2.864088     -6.533580      7.317556
  H      -3.506912     -5.244276      8.346510
  H      -3.492196     -3.647103      6.494946
  H      -1.198398     -3.130953      6.307520
  H      -1.586958     -3.699103      7.938655
  H      -0.861893     -6.173331      8.540867
  H       0.981777     -7.797627      8.301957
  H       3.246319     -7.900901      5.342964
  H       2.620047     -8.858002      6.686946
  H       4.890211     -9.556785      7.245695
  H       6.999102     -9.041948      8.444335
  H       7.527152     -6.692700      9.096593
  H       5.910427     -4.873581      8.554836
  H       3.803138     -5.393029      7.358887
  H       2.441850     -5.656145      4.869194
  H       0.606396     -4.014694      5.121416
  N      -4.522408     -2.109892      4.650318
  H      -4.944270     -2.215455      5.579237
  H      -5.172327     -1.525221      4.113612
  H      -3.676572     -1.545439      4.785726
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487902924151
  N      -3.266477     -3.380695      2.023730
  C      -2.829150     -4.305235      0.970955
  C      -2.549675     -5.666500      1.582123
  N      -3.600156     -6.004487      2.583412
  C      -4.863903     -6.457090      1.932451
  C      -6.033695     -6.232657      2.877219
  N      -5.886566     -4.913906      3.495875
  Mo     -4.075891     -4.159355      3.651953
  N      -2.915931     -5.005734      5.009413
  C      -2.221682     -6.235571      4.597003
  C      -3.095699     -6.977381      3.595461
  H      -2.021209     -6.897055      5.451874
  H      -1.235895     -6.004412      4.159986
  H      -3.969042     -7.397003      4.112591
  H      -2.555230     -7.798027      3.093933
  H      -6.968997     -6.308184      2.296929
  H      -6.074637     -7.027717      3.645008
  H      -4.999253     -5.841948      1.032786
  H      -4.775224     -7.512317      1.624653
  H      -1.899312     -3.956012      0.495494
  H      -3.587606     -4.378944      0.169086
  H      -1.592035     -5.627926      2.116385
  H      -2.490561     -6.457821      0.816168
  C      -3.291005     -1.594007      0.256736
  C      -3.097890     -1.944211      1.734278
  C      -1.756037     -1.385740      2.298825
  C      -0.525584     -2.150354      1.896644
  C      -0.105540     -3.249124      2.659468
  C       1.016079     -3.994742      2.301015
  C       1.764590     -3.664607      1.163714
  C       2.982578     -4.471272      0.759590
  C       3.830943     -4.962738      1.910797
  C       4.402211     -4.052400      2.813723
  C       5.211531     -4.495169      3.860249
  C       5.466164     -5.860895      4.023754
  C       4.896275     -6.775699      3.137971
  C       4.081700     -6.327971      2.093030
  C       1.352248     -2.560925      0.404384
  C       0.227666     -1.815211      0.763363
  C      -7.746320     -5.252966      5.129538
  C      -7.097848     -4.335631      4.091209
  C      -8.101695     -3.869672      3.002155
  C      -9.116920     -2.899334      3.543729
  C     -10.402165     -3.308743      3.927190
  C     -11.309813     -2.406247      4.478093
  C     -10.967938     -1.059126      4.661555
  C     -11.959520     -0.083834      5.261176
  C     -12.406903     -0.481127      6.651774
  C     -13.710225     -0.932074      6.891127
  C     -14.110507     -1.317730      8.173752
  C     -13.208617     -1.254846      9.236668
  C     -11.904206     -0.804398      9.009288
  C     -11.508545     -0.423383      7.727482
  C      -9.687435     -0.645944      4.274272
  C      -8.778062     -1.551671      3.724560
  C      -3.488728     -5.779644      7.307711
  C      -2.894120     -4.664922      6.440216
  C      -1.520934     -4.144795      6.953986
  C      -0.348483     -5.086807      6.854700
  C      -0.197330     -6.184538      7.715992
  C       0.868304     -7.073169      7.564200
  C       1.825967     -6.890999      6.558095
  C       2.987488     -7.835228      6.399443
  C       4.232546     -7.481277      7.198007
  C       5.207385     -8.469485      7.404174
  C       6.397876     -8.175622      8.068784
  C       6.633038     -6.883891      8.548610
  C       5.664999     -5.896788      8.359880
  C       4.474835     -6.193634      7.689178
  C       1.699298     -5.773123      5.722686
  C       0.633766     -4.887842      5.874642
  H      -4.248661     -1.981156     -0.118750
  H      -2.485464     -1.993528     -0.373819
  H      -3.295389     -0.501490      0.139504
  H      -3.892623     -1.411026      2.282730
  H      -1.672681     -0.332162      1.988418
  H      -1.827776     -1.393183      3.398845
  H      -0.673327     -3.519264      3.552417
  H       1.329008     -4.832861      2.927344
  H       3.602039     -3.850928      0.091458
  H       2.661789     -5.336551      0.155199
  H       4.213586     -2.983183      2.691037
  H       5.652178     -3.773447      4.550326
  H       6.098572     -6.204129      4.843418
  H       5.087794     -7.844163      3.256199
  H       3.648772     -7.047931      1.393859
  H       1.930157     -2.270679     -0.476456
  H      -0.058987     -0.950694      0.159625
  H      -7.017410     -5.537878      5.901855
  H      -8.586970     -4.740840      5.617165
  H      -8.138715     -6.170193      4.667128
  H      -6.778298     -3.421084      4.617264
  H      -7.517352     -3.391168      2.200533
  H      -8.607404     -4.744525      2.565422
  H     -10.696137     -4.352204      3.788792
  H     -12.302728     -2.752282      4.774680
  H     -11.500333      0.916446      5.289961
  H     -12.842847     -0.009779      4.607226
  H     -14.421709     -0.977117      6.062889
  H     -15.131883     -1.663917      8.342107
  H     -13.520245     -1.550614     10.239721
  H     -11.194712     -0.746239      9.836973
  H     -10.487027     -0.075119      7.554559
  H      -9.403828      0.402384      4.395957
  H      -7.790892     -1.198640      3.410083
  H      -4.496797     -6.035299      6.951384
  H      -2.879582     -6.692963      7.299473
  H      -3.564058     -5.447235      8.353051
  H      -3.572018     -3.801450      6.550657
  H      -1.283874     -3.228718      6.390503
  H      -1.673442     -3.846273      8.004825
  H      -0.916663     -6.345683      8.521501
  H       0.965527     -7.920649      8.247194
  H       3.270127     -7.863729      5.332828
  H       2.681258     -8.858241      6.666771
  H       5.029986     -9.482215      7.032600
  H       7.142256     -8.959849      8.218804
  H       7.561581     -6.652513      9.072988
  H       5.834171     -4.886251      8.736857
  H       3.727837     -5.411314      7.547535
  H       2.454706     -5.586857      4.954978
  H       0.562952     -4.018033      5.218834
  N      -4.547223     -2.189873      4.724949
  H      -4.989570     -2.315876      5.641516
  H      -5.184553     -1.595262      4.184014
  H      -3.704186     -1.629413      4.889847
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.487996939059
  N      -3.267692     -3.343166      2.053633
  C      -2.835784     -4.244867      0.978544
  C      -2.550507     -5.618334      1.558713
  N      -3.595760     -5.981061      2.556515
  C      -4.860374     -6.424929      1.900368
  C      -6.028702     -6.220576      2.851447
  N      -5.885540     -4.911112      3.490835
  Mo     -4.074743     -4.159748      3.663602
  N      -2.914634     -5.034812      5.001537
  C      -2.211763     -6.249510      4.561861
  C      -3.082782     -6.974063      3.544570
  H      -2.006831     -6.928641      5.401848
  H      -1.227559     -6.002224      4.129763
  H      -3.952026     -7.411363      4.053815
  H      -2.538994     -7.778734      3.021484
  H      -6.965027     -6.290936      2.272338
  H      -6.063730     -7.027979      3.606617
  H      -4.999503     -5.794195      1.012233
  H      -4.769567     -7.474360      1.573930
  H      -1.909263     -3.883874      0.505685
  H      -3.599422     -4.301998      0.180407
  H      -1.590835     -5.589539      2.089945
  H      -2.492994     -6.392398      0.775097
  C      -3.293897     -1.514941      0.330803
  C      -3.088742     -1.901863      1.797630
  C      -1.734234     -1.370776      2.360523
  C      -0.521282     -2.155218      1.944956
  C      -0.122432     -3.270514      2.695131
  C       0.975800     -4.042471      2.320374
  C       1.721212     -3.723403      1.177871
  C       2.908344     -4.563242      0.752326
  C       3.760332     -5.080449      1.889706
  C       4.352905     -4.188711      2.797397
  C       5.161773     -4.655289      3.833899
  C       5.394365     -6.026890      3.982130
  C       4.804551     -6.923070      3.090760
  C       3.990443     -6.451229      2.056069
  C       1.332215     -2.601442      0.433067
  C       0.231196     -1.829155      0.808667
  C      -7.757462     -5.269732      5.106777
  C      -7.101078     -4.340298      4.084027
  C      -8.097404     -3.863022      2.992592
  C      -9.110338     -2.890523      3.535264
  C     -10.397823     -3.295825      3.915171
  C     -11.302941     -2.391256      4.466821
  C     -10.956407     -1.045953      4.654205
  C     -11.946235     -0.067857      5.252258
  C     -12.406554     -0.468692      6.637515
  C     -13.713650     -0.914890      6.864466
  C     -14.126169     -1.303471      8.142396
  C     -13.232920     -1.248264      9.212904
  C     -11.924724     -0.802676      8.997894
  C     -11.516839     -0.418745      7.720824
  C      -9.673409     -0.636789      4.270714
  C      -8.766351     -1.544663      3.720596
  C      -3.470925     -5.874197      7.279725
  C      -2.898489     -4.727388      6.439829
  C      -1.536454     -4.191517      6.964609
  C      -0.344937     -5.108121      6.854963
  C      -0.176663     -6.218364      7.696375
  C       0.912912     -7.077102      7.540730
  C       1.880151     -6.849716      6.553554
  C       3.070270     -7.758037      6.397919
  C       4.299335     -7.372726      7.207084
  C       5.283626     -8.345366      7.442459
  C       6.460000     -8.026998      8.120549
  C       6.671060     -6.725710      8.585627
  C       5.693970     -5.754040      8.367358
  C       4.517898     -6.075533      7.682977
  C       1.734323     -5.719858      5.737101
  C       0.643234     -4.866875      5.890116
  H      -4.257992     -1.886436     -0.044085
  H      -2.497922     -1.905116     -0.317600
  H      -3.291237     -0.419930      0.239511
  H      -3.871162     -1.373550      2.367801
  H      -1.635246     -0.315914      2.059373
  H      -1.801587     -1.387944      3.460635
  H      -0.691739     -3.534277      3.589076
  H       1.269550     -4.893432      2.938744
  H       3.535897     -3.960047      0.075788
  H       2.554612     -5.417079      0.150064
  H       4.182796     -3.115074      2.687271
  H       5.619373     -3.947866      4.527720
  H       6.025896     -6.388403      4.794586
  H       4.978933     -7.995736      3.196764
  H       3.542802     -7.156421      1.351051
  H       1.908926     -2.321207     -0.451800
  H      -0.038758     -0.952739      0.214448
  H      -7.033942     -5.565129      5.880267
  H      -8.600982     -4.763419      5.595454
  H      -8.147366     -6.180393      4.629556
  H      -6.787028     -3.431285      4.622790
  H      -7.507219     -3.381750      2.196947
  H      -8.605402     -4.732353      2.547656
  H     -10.695729     -4.337719      3.773231
  H     -12.297907     -2.734101      4.760268
  H     -11.481397      0.929558      5.288972
  H     -12.824318      0.014731      4.592202
  H     -14.418612     -0.954041      6.030366
  H     -15.150432     -1.645773      8.300948
  H     -13.554316     -1.545934     10.212313
  H     -11.221701     -0.750620      9.831495
  H     -10.492341     -0.074446      7.557799
  H      -9.385705      0.410013      4.396019
  H      -7.777241     -1.194879      3.408648
  H      -4.473053     -6.141037      6.915084
  H      -2.843646     -6.774774      7.254241
  H      -3.555600     -5.566463      8.332027
  H      -3.595281     -3.882096      6.570917
  H      -1.315351     -3.262065      6.416571
  H      -1.697338     -3.912738      8.019772
  H      -0.899782     -6.412637      8.491129
  H       1.022921     -7.934983      8.208685
  H       3.360056     -7.775334      5.332812
  H       2.791360     -8.789458      6.662383
  H       5.124191     -9.365250      7.082706
  H       7.211996     -8.799385      8.292447
  H       7.587884     -6.475352      9.121802
  H       5.844248     -4.736135      8.732451
  H       3.764753     -5.303914      7.517688
  H       2.494972     -5.497591      4.984244
  H       0.558426     -3.987333      5.249270
  N      -4.548382     -2.215531      4.781931
  H      -5.017630     -2.364777      5.681364
  H      -5.163810     -1.598511      4.240850
  H      -3.703738     -1.671009      4.986529
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488208990218
  N      -3.254434     -3.331578      2.001749
  C      -2.807344     -4.251624      0.949444
  C      -2.520088     -5.611403      1.559966
  N      -3.570755     -5.958309      2.558460
  C      -4.829601     -6.419045      1.904392
  C      -6.002422     -6.204063      2.847608
  N      -5.864166     -4.885970      3.469352
  Mo     -4.059907     -4.117823      3.628695
  N      -2.894020     -4.955733      4.987207
  C      -2.193033     -6.181859      4.574019
  C      -3.061755     -6.928075      3.571416
  H      -1.989159     -6.842788      5.428411
  H      -1.208359     -5.944877      4.137681
  H      -3.933481     -7.353052      4.087000
  H      -2.515293     -7.745570      3.071050
  H      -6.936681     -6.283811      2.266151
  H      -6.039881     -7.001274      3.613342
  H      -4.967284     -5.803156      1.005545
  H      -4.732907     -7.473035      1.594823
  H      -1.877997     -3.895896      0.477576
  H      -3.562112     -4.329727      0.144422
  H      -1.564161     -5.566155      2.097020
  H      -2.452484     -6.401203      0.793192
  C      -3.260288     -1.530852      0.246503
  C      -3.078545     -1.894190      1.722325
  C      -1.734644     -1.356533      2.298291
  C      -0.515637     -2.138140      1.894190
  C      -0.142005     -3.273683      2.626648
  C       0.960675     -4.042170      2.259827
  C       1.740436     -3.695856      1.148620
  C       2.940859     -4.526975      0.741663
  C       3.740859     -5.092369      1.893697
  C       4.314604     -4.239613      2.849718
  C       5.075038     -4.752397      3.900871
  C       5.278139     -6.131514      4.015730
  C       4.705691     -6.989503      3.076071
  C       3.939334     -6.471868      2.026917
  C       1.376161     -2.554719      0.421003
  C       0.265559     -1.789639      0.784112
  C      -7.719588     -5.245093      5.102832
  C      -7.078551     -4.318311      4.068428
  C      -8.087046     -3.852435      2.983883
  C      -9.110581     -2.896511      3.535211
  C     -10.393425     -3.320829      3.910527
  C     -11.308672     -2.432919      4.472532
  C     -10.976875     -1.086059      4.675914
  C     -11.975380     -0.128005      5.291395
  C     -12.406307     -0.543957      6.681824
  C     -13.701825     -1.013963      6.927235
  C     -14.086407     -1.417776      8.209039
  C     -13.176426     -1.354224      9.265096
  C     -11.879871     -0.884709      9.031681
  C     -11.499824     -0.485598      7.750627
  C      -9.699096     -0.657898      4.296081
  C      -8.782260     -1.548965      3.735089
  C      -3.473925     -5.728269      7.285579
  C      -2.875200     -4.615118      6.418616
  C      -1.503942     -4.094570      6.939850
  C      -0.332056     -5.039158      6.857415
  C      -0.187159     -6.126031      7.733560
  C       0.879982     -7.015858      7.601620
  C       1.842937     -6.848454      6.597704
  C       3.005865     -7.794038      6.459680
  C       4.248698     -7.421237      7.252346
  C       5.248189     -8.387971      7.440496
  C       6.437368     -8.071917      8.097262
  C       6.646819     -6.778919      8.585913
  C       5.654045     -5.813253      8.415080
  C       4.464939     -6.132472      7.753001
  C       1.722087     -5.741686      5.747104
  C       0.657402     -4.852278      5.882445
  H      -4.218590     -1.907428     -0.137913
  H      -2.453678     -1.931097     -0.382186
  H      -3.255871     -0.437437      0.138076
  H      -3.872398     -1.359730      2.271163
  H      -1.633617     -0.300803      2.000686
  H      -1.812011     -1.376405      3.397776
  H      -0.734291     -3.557577      3.499175
  H       1.237864     -4.911865      2.859141
  H       3.596743     -3.904067      0.111850
  H       2.605342     -5.358192      0.098728
  H       4.162958     -3.160720      2.766335
  H       5.516253     -4.075032      4.634234
  H       5.871142     -6.530190      4.839727
  H       4.856960     -8.067865      3.156369
  H       3.500103     -7.148160      1.289148
  H       1.978970     -2.251723     -0.438602
  H       0.014172     -0.898260      0.204186
  H      -6.988330     -5.528087      5.873615
  H      -8.563835     -4.741261      5.592909
  H      -8.105244     -6.163240      4.636500
  H      -6.763512     -3.404368      4.598310
  H      -7.507462     -3.362218      2.185901
  H      -8.585815     -4.728010      2.540642
  H     -10.679225     -4.364515      3.757582
  H     -12.299181     -2.790745      4.763108
  H     -11.528299      0.877561      5.325734
  H     -12.864859     -0.058957      4.645356
  H     -14.419466     -1.059447      6.104357
  H     -15.101806     -1.778807      8.382291
  H     -13.475661     -1.664497     10.267543
  H     -11.164386     -0.825877      9.854148
  H     -10.484397     -0.122383      7.572659
  H      -9.423590      0.390707      4.433037
  H      -7.797036     -1.184407      3.427682
  H      -4.480608     -5.984199      6.925387
  H      -2.864921     -6.641667      7.279697
  H      -3.552952     -5.394887      8.330237
  H      -3.551836     -3.750335      6.526085
  H      -1.260896     -3.181651      6.373837
  H      -1.664340     -3.790066      7.987707
  H      -0.912222     -6.276475      8.536014
  H       0.972982     -7.853768      8.296878
  H       3.292015     -7.841950      5.394815
  H       2.700359     -8.812964      6.744045
  H       5.091426     -9.401374      7.061500
  H       7.201790     -8.839259      8.233126
  H       7.575211     -6.529783      9.102348
  H       5.803273     -4.802113      8.798759
  H       3.697982     -5.367193      7.624173
  H       2.482875     -5.566392      4.981989
  H       0.593627     -3.988471      5.218264
  N      -4.540363     -2.153119      4.705318
  H      -4.976481     -2.282199      5.624508
  H      -5.183119     -1.558954      4.170365
  H      -3.698348     -1.589923      4.866595
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488321892584
  N      -3.239261     -3.320272      2.007284
  C      -2.802458     -4.244310      0.953475
  C      -2.525932     -5.607224      1.561078
  N      -3.579959     -5.948319      2.559514
  C      -4.840388     -6.402141      1.904532
  C      -6.012078     -6.178670      2.846773
  N      -5.865973     -4.860511      3.466520
  Mo     -4.056372     -4.104629      3.629478
  N      -2.894296     -4.948638      4.986830
  C      -2.203469     -6.181343      4.575573
  C      -3.077086     -6.921115      3.573089
  H      -2.006277     -6.842235      5.431529
  H      -1.216356     -5.953289      4.139920
  H      -3.951804     -7.340894      4.087911
  H      -2.535221     -7.741605      3.072490
  H      -6.947527     -6.253554      2.266644
  H      -6.054308     -6.975076      3.613135
  H      -4.972127     -5.785654      1.005150
  H      -4.749895     -7.456892      1.595790
  H      -1.872149     -3.896168      0.478054
  H      -3.560990     -4.316523      0.151338
  H      -1.569624     -5.571680      2.097996
  H      -2.464534     -6.395130      0.791886
  C      -3.234417     -1.520090      0.251003
  C      -3.053618     -1.884747      1.726754
  C      -1.707014     -1.353459      2.301932
  C      -0.491040     -2.138836      1.894801
  C      -0.114356     -3.270925      2.632116
  C       0.984262     -4.042482      2.262216
  C       1.759706     -3.701669      1.145622
  C       2.955583     -4.540396      0.741278
  C       3.751591     -5.102031      1.898346
  C       4.331797     -4.245762      2.847526
  C       5.083236     -4.756749      3.905655
  C       5.271449     -6.136478      4.034496
  C       4.693058     -6.998046      3.101379
  C       3.935728     -6.482109      2.044653
  C       1.394881     -2.563099      0.415521
  C       0.286233     -1.795310      0.780729
  C      -7.727072     -5.211749      5.093665
  C      -7.078355     -4.286256      4.062597
  C      -8.081524     -3.810800      2.977520
  C      -9.111221     -2.864645      3.534330
  C     -10.394079     -3.299475      3.897570
  C     -11.315534     -2.423240      4.467832
  C     -10.989949     -1.077840      4.691418
  C     -11.994817     -0.133461      5.317320
  C     -12.435901     -0.576804      6.695914
  C     -13.733411     -1.051391      6.921990
  C     -14.127673     -1.481558      8.192216
  C     -13.225471     -1.440171      9.256163
  C     -11.927347     -0.966062      9.042236
  C     -11.537572     -0.540694      7.772554
  C      -9.712692     -0.639192      4.322416
  C      -8.789652     -1.518543      3.753493
  C      -3.460422     -5.693303      7.299495
  C      -2.858331     -4.595122      6.415362
  C      -1.476473     -4.083020      6.917980
  C      -0.317278     -5.043744      6.846338
  C      -0.168576     -6.099764      7.758901
  C       0.887751     -7.004010      7.643411
  C       1.831766     -6.887928      6.613931
  C       2.983047     -7.851890      6.498557
  C       4.241809     -7.444556      7.246478
  C       5.197741     -8.420321      7.564119
  C       6.395768     -8.074352      8.190424
  C       6.657907     -6.740259      8.514340
  C       5.708896     -5.762180      8.211644
  C       4.510615     -6.112296      7.584131
  C       1.703856     -5.815402      5.721844
  C       0.654539     -4.905480      5.846473
  H      -4.192835     -1.895500     -0.134155
  H      -2.427382     -1.920093     -0.377347
  H      -3.229252     -0.426648      0.142888
  H      -3.844992     -1.345991      2.275358
  H      -1.602514     -0.297739      2.005800
  H      -1.782430     -1.375136      3.401525
  H      -0.700525     -3.548496      3.510766
  H       1.267361     -4.910761      2.860843
  H       3.612915     -3.928336      0.102505
  H       2.612757     -5.376649      0.108819
  H       4.188343     -3.166649      2.753118
  H       5.527284     -4.077581      4.635752
  H       5.856022     -6.533958      4.865262
  H       4.833167     -8.076906      3.192858
  H       3.487010     -7.161469      1.315499
  H       1.996328     -2.263534     -0.446241
  H       0.034038     -0.904771      0.199893
  H      -6.997022     -5.506590      5.861116
  H      -8.564730     -4.701677      5.588330
  H      -8.123385     -6.123259      4.623121
  H      -6.759030     -3.374948      4.594633
  H      -7.498429     -3.310896      2.188173
  H      -8.577224     -4.682242      2.522848
  H     -10.674617     -4.342252      3.729693
  H     -12.305382     -2.789426      4.749958
  H     -11.551018      0.872582      5.373353
  H     -12.879787     -0.054179      4.666164
  H     -14.444850     -1.079191      6.092988
  H     -15.144330     -1.845949      8.350302
  H     -13.531904     -1.771549     10.249626
  H     -11.218128     -0.924484      9.871142
  H     -10.520871     -0.174008      7.609603
  H      -9.442436      0.408584      4.475204
  H      -7.804151     -1.146302      3.456503
  H      -4.472007     -5.943013      6.948596
  H      -2.859684     -6.612060      7.298307
  H      -3.528463     -5.347647      8.340816
  H      -3.523343     -3.721265      6.520588
  H      -1.226993     -3.183445      6.333654
  H      -1.624754     -3.756635      7.960963
  H      -0.880676     -6.213114      8.578928
  H       0.984664     -7.815391      8.368969
  H       3.245982     -7.960625      5.432492
  H       2.672574     -8.849629      6.846186
  H       4.999096     -9.465749      7.313970
  H       7.126561     -8.849290      8.429035
  H       7.593875     -6.466827      9.004079
  H       5.900225     -4.717828      8.465858
  H       3.776762     -5.338656      7.351860
  H       2.446822     -5.684051      4.930844
  H       0.589125     -4.065254      5.152830
  N      -4.523443     -2.138544      4.708449
  H      -4.983670     -2.266127      5.616080
  H      -5.140772     -1.525582      4.164975
  H      -3.673001     -1.596069      4.894627
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488377324495
  N      -3.245632     -3.336078      1.996184
  C      -2.803506     -4.260651      0.945474
  C      -2.527489     -5.622144      1.557092
  N      -3.583289     -5.961004      2.553730
  C      -4.843021     -6.414100      1.896563
  C      -6.016706     -6.190620      2.836430
  N      -5.871069     -4.873303      3.457925
  Mo     -4.062170     -4.116254      3.620604
  N      -2.903358     -4.959052      4.981789
  C      -2.212069     -6.192342      4.573386
  C      -3.083805     -6.932931      3.569544
  H      -2.017109     -6.852721      5.430321
  H      -1.223876     -5.965086      4.139878
  H      -3.960086     -7.350760      4.083240
  H      -2.541929     -7.754960      3.071560
  H      -6.950435     -6.264204      2.253270
  H      -6.061496     -6.987479      3.602162
  H      -4.973368     -5.797745      0.996930
  H      -4.752472     -7.468919      1.587986
  H      -1.871339     -3.912166      0.473872
  H      -3.558185     -4.334609      0.139910
  H      -1.572370     -5.584221      2.095988
  H      -2.464052     -6.412354      0.790403
  C      -3.237058     -1.539587      0.236717
  C      -3.062723     -1.900308      1.714106
  C      -1.720337     -1.363120      2.294434
  C      -0.499116     -2.143360      1.893630
  C      -0.118911     -3.271907      2.634045
  C       0.985943     -4.038102      2.270139
  C       1.763039     -3.695705      1.155673
  C       2.965242     -4.526973      0.754750
  C       3.763762     -5.082268      1.913001
  C       4.334825     -4.221078      2.863168
  C       5.090057     -4.725056      3.922116
  C       5.291048     -6.103075      4.050916
  C       4.721605     -6.969499      3.116958
  C       3.960634     -6.460637      2.059470
  C       1.393961     -2.560550      0.421745
  C       0.280374     -1.797779      0.781513
  C      -7.730230     -5.228611      5.087316
  C      -7.082668     -4.300850      4.057566
  C      -8.087483     -3.823394      2.974707
  C      -9.111779     -2.872375      3.533131
  C     -10.395639     -3.300625      3.900512
  C     -11.311747     -2.419067      4.471162
  C     -10.979727     -1.074755      4.691176
  C     -11.978750     -0.124366      5.317436
  C     -12.410593     -0.557636      6.702233
  C     -13.706589     -1.030001      6.940815
  C     -14.092105     -1.450332      8.217032
  C     -13.182561     -1.401173      9.274324
  C     -11.885721     -0.929250      9.047796
  C     -11.504703     -0.513700      7.772239
  C      -9.701301     -0.642567      4.318374
  C      -8.783622     -1.527272      3.748965
  C      -3.480862     -5.711020      7.288271
  C      -2.876495     -4.608808      6.411101
  C      -1.499183     -4.094941      6.923470
  C      -0.336307     -5.051204      6.851178
  C      -0.191937     -6.117851      7.751805
  C       0.867869     -7.018005      7.633221
  C       1.821281     -6.884677      6.615015
  C       2.977370     -7.841658      6.495165
  C       4.235367     -7.436879      7.247038
  C       5.225543     -8.401204      7.487677
  C       6.424692     -8.057987      8.112392
  C       6.653858     -6.738753      8.514099
  C       5.671265     -5.773618      8.288826
  C       4.471595     -6.120832      7.661304
  C       1.698481     -5.800468      5.736084
  C       0.644010     -4.897102      5.861649
  H      -4.193456     -1.916701     -0.151820
  H      -2.427044     -1.940823     -0.386992
  H      -3.232067     -0.446391      0.126108
  H      -3.858111     -1.362571      2.257727
  H      -1.619088     -0.307466      1.996791
  H      -1.800361     -1.382743      3.393767
  H      -0.706967     -3.551125      3.510944
  H       1.269184     -4.902869      2.873707
  H       3.620182     -3.908938      0.119182
  H       2.630853     -5.364596      0.119581
  H       4.182651     -3.143087      2.769574
  H       5.526983     -4.041651      4.652507
  H       5.878640     -6.495033      4.882108
  H       4.871261     -8.047131      3.208341
  H       3.520601     -7.143677      1.328421
  H       1.995958     -2.259893     -0.439261
  H       0.025266     -0.910223      0.197380
  H      -7.000378     -5.522556      5.855335
  H      -8.569396     -4.720643      5.581656
  H      -8.124331     -6.140507      4.615762
  H      -6.762688     -3.391169      4.591907
  H      -7.505270     -3.326503      2.182790
  H      -8.586878     -4.694003      2.522459
  H     -10.681376     -4.342380      3.734945
  H     -12.302795     -2.780095      4.755824
  H     -11.532423      0.881039      5.364022
  H     -12.867949     -0.047872      4.671801
  H     -14.423866     -1.063870      6.117075
  H     -15.107794     -1.813035      8.384984
  H     -13.482346     -1.724679     10.272411
  H     -11.170709     -0.881568      9.871393
  H     -10.489070     -0.148542      7.599484
  H      -9.425920      0.404338      4.467999
  H      -7.797540     -1.159654      3.448080
  H      -4.490379     -5.961666      6.932186
  H      -2.878595     -6.628903      7.287289
  H      -3.554515     -5.369113      8.330505
  H      -3.544954     -3.737389      6.514832
  H      -1.249562     -3.191200      6.345677
  H      -1.654004     -3.775597      7.967717
  H      -0.910489     -6.243189      8.564456
  H       0.961223     -7.838550      8.348890
  H       3.242801     -7.940437      5.428453
  H       2.671892     -8.844165      6.833075
  H       5.053157     -9.434739      7.176174
  H       7.182132     -8.823744      8.289754
  H       7.590406     -6.467921      9.004204
  H       5.836399     -4.741523      8.604163
  H       3.712203     -5.356559      7.489163
  H       2.450099     -5.653874      4.956016
  H       0.581237     -4.048928      5.177518
  N      -4.534646     -2.147150      4.692775
  H      -4.980232     -2.272392      5.607975
  H      -5.167528     -1.547359      4.152380
  H      -3.689019     -1.591665      4.861788
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488422829367
  N      -3.247071     -3.344669      1.995472
  C      -2.798831     -4.267562      0.946108
  C      -2.525306     -5.629503      1.558194
  N      -3.585301     -5.968552      2.549912
  C      -4.843266     -6.418265      1.886739
  C      -6.020683     -6.196332      2.822415
  N      -5.875737     -4.881704      3.449628
  Mo     -4.067077     -4.125457      3.617717
  N      -2.913961     -4.971686      4.981587
  C      -2.222494     -6.205003      4.574229
  C      -3.091325     -6.942947      3.565834
  H      -2.032055     -6.866870      5.431087
  H      -1.232258     -5.978366      4.145123
  H      -3.970124     -7.359976      4.075824
  H      -2.549123     -7.765076      3.068455
  H      -6.951771     -6.266201      2.234511
  H      -6.070154     -6.995878      3.585067
  H      -4.969398     -5.799330      0.988329
  H      -4.752828     -7.472368      1.575648
  H      -1.864128     -3.918131      0.480234
  H      -3.548919     -4.340852      0.136260
  H      -1.572436     -5.591638      2.101225
  H      -2.458793     -6.419532      0.791553
  C      -3.231581     -1.546367      0.238280
  C      -3.063879     -1.908382      1.716089
  C      -1.723909     -1.370951      2.302027
  C      -0.501061     -2.149880      1.904241
  C      -0.122086     -3.278918      2.644292
  C       0.985224     -4.043420      2.283517
  C       1.765016     -3.699611      1.171688
  C       2.969954     -4.528035      0.773638
  C       3.769464     -5.077588      1.934042
  C       4.331654     -4.211699      2.885204
  C       5.087954     -4.709220      3.946501
  C       5.299125     -6.085614      4.076695
  C       4.738579     -6.956705      3.141803
  C       3.976368     -6.454342      2.082055
  C       1.396058     -2.564680      0.437024
  C       0.281041     -1.802990      0.794248
  C      -7.738561     -5.243843      5.074267
  C      -7.087757     -4.311511      4.050590
  C      -8.090295     -3.827689      2.968251
  C      -9.110827     -2.873536      3.528340
  C     -10.396720     -3.296511      3.894585
  C     -11.309181     -2.411595      4.465922
  C     -10.971489     -1.069026      4.687621
  C     -11.966662     -0.114921      5.314354
  C     -12.391987     -0.541766      6.703221
  C     -13.686700     -1.013183      6.950142
  C     -14.066162     -1.426966      8.230342
  C     -13.151775     -1.372078      9.283131
  C     -11.856072     -0.901069      9.048178
  C     -11.481091     -0.492080      7.768735
  C      -9.690920     -0.642025      4.316097
  C      -8.776836     -1.530156      3.746226
  C      -3.500180     -5.730433      7.283118
  C      -2.893485     -4.625050      6.411759
  C      -1.518704     -4.112180      6.930590
  C      -0.354773     -5.067106      6.857651
  C      -0.212350     -6.138509      7.752614
  C       0.850032     -7.035937      7.633446
  C       1.808482     -6.893960      6.621579
  C       2.969252     -7.844835      6.502684
  C       4.233853     -7.423865      7.235369
  C       5.255538     -8.367822      7.421256
  C       6.460743     -8.011044      8.025614
  C       6.665022     -6.698634      8.462530
  C       5.651859     -5.754673      8.291780
  C       4.445709     -6.115431      7.683793
  C       1.686977     -5.805212      5.747766
  C       0.629314     -4.905904      5.872735
  H      -4.186161     -1.923258     -0.154907
  H      -2.418744     -1.947067     -0.382071
  H      -3.226109     -0.453058      0.128766
  H      -3.861651     -1.371381      2.256848
  H      -1.622805     -0.314926      2.005605
  H      -1.807665     -1.391627      3.401081
  H      -0.712425     -3.559240      3.519348
  H       1.265889     -4.907440      2.889283
  H       3.624075     -3.908362      0.138687
  H       2.640023     -5.367254      0.138216
  H       4.172615     -3.134747      2.791162
  H       5.517442     -4.021951      4.677648
  H       5.887621     -6.472496      4.909602
  H       4.896053     -8.033173      3.234112
  H       3.544233     -7.140887      1.349538
  H       2.000060     -2.263225     -0.422309
  H       0.026699     -0.915383      0.209861
  H      -7.010967     -5.542196      5.842760
  H      -8.578483     -4.737609      5.569080
  H      -8.132349     -6.152937      4.597161
  H      -6.767970     -3.405327      4.590897
  H      -7.506096     -3.331167      2.177558
  H      -8.592498     -4.695491      2.513727
  H     -10.687081     -4.336701      3.727147
  H     -12.302165     -2.768508      4.749098
  H     -11.519044      0.890181      5.354626
  H     -12.858798     -0.040462      4.672596
  H     -14.407888     -1.051347      6.130009
  H     -15.081016     -1.788915      8.404887
  H     -13.446985     -1.690312     10.284279
  H     -11.137252     -0.848875      9.868188
  H     -10.466419     -0.127424      7.589392
  H      -9.410997      0.403540      4.466704
  H      -7.789293     -1.166220      3.445606
  H      -4.508172     -5.980772      6.922576
  H      -2.897328     -6.647983      7.282591
  H      -3.578275     -5.391434      8.326029
  H      -3.563614     -3.754899      6.515431
  H      -1.268004     -3.205941      6.357157
  H      -1.677254     -3.797345      7.975686
  H      -0.934028     -6.269821      8.561604
  H       0.942025     -7.860374      8.344829
  H       3.224994     -7.956667      5.434684
  H       2.673378     -8.844558      6.856905
  H       5.102935     -9.395449      7.081202
  H       7.242821     -8.760734      8.159368
  H       7.606363     -6.417535      8.937450
  H       5.797393     -4.728414      8.634661
  H       3.663489     -5.366619      7.552027
  H       2.443054     -5.650841      4.973545
  H       0.567556     -4.054493      5.192682
  N      -4.546130     -2.156067      4.687795
  H      -4.985094     -2.281561      5.606120
  H      -5.187955     -1.565069      4.148205
  H      -3.704914     -1.591706      4.849173
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488516043032
  N      -3.247609     -3.355992      1.988618
  C      -2.791323     -4.276681      0.941047
  C      -2.523346     -5.639859      1.553213
  N      -3.590641     -5.978472      2.536826
  C      -4.845887     -6.420868      1.863334
  C      -6.029276     -6.200289      2.791869
  N      -5.883685     -4.890822      3.429351
  Mo     -4.074611     -4.137881      3.606680
  N      -2.931271     -4.991015      4.974429
  C      -2.241568     -6.225594      4.568503
  C      -3.106736     -6.957723      3.552670
  H      -2.059629     -6.890150      5.425139
  H      -1.247712     -6.001570      4.146572
  H      -3.990137     -7.372652      4.056369
  H      -2.564889     -7.780467      3.055987
  H      -6.956053     -6.262041      2.196173
  H      -6.087981     -7.004819      3.548653
  H      -4.963682     -5.796916      0.967359
  H      -4.756827     -7.473691      1.547519
  H      -1.852682     -3.926948      0.483401
  H      -3.534827     -4.348086      0.125035
  H      -1.574179     -5.603631      2.102911
  H      -2.452679     -6.429138      0.786131
  C      -3.218396     -1.556103      0.233844
  C      -3.063789     -1.919075      1.712855
  C      -1.729077     -1.380264      2.309837
  C      -0.502835     -2.157624      1.920285
  C      -0.127534     -3.286394      2.662403
  C       0.982781     -4.050130      2.308684
  C       1.768562     -3.706599      1.201313
  C       2.975939     -4.534343      0.810112
  C       3.774366     -5.074994      1.975626
  C       4.327246     -4.201507      2.925308
  C       5.083370     -4.689324      3.991243
  C       5.303918     -6.063636      4.127859
  C       4.752221     -6.942265      3.194875
  C       3.990124     -6.449641      2.130364
  C       1.402690     -2.572153      0.464060
  C       0.285677     -1.810491      0.814806
  C      -7.752288     -5.264099      5.045997
  C      -7.095713     -4.323802      4.033181
  C      -8.094561     -3.827741      2.952704
  C      -9.109955     -2.870889      3.517710
  C     -10.398843     -3.287591      3.880417
  C     -11.306326     -2.399856      4.455396
  C     -10.960650     -1.060563      4.684199
  C     -11.950185     -0.103873      5.315742
  C     -12.358811     -0.523100      6.712048
  C     -13.648966     -0.997455      6.976220
  C     -14.012829     -1.403680      8.263397
  C     -13.087212     -1.338121      9.305690
  C     -11.795857     -0.864115      9.053357
  C     -11.436411     -0.462725      7.767081
  C      -9.676992     -0.639690      4.316251
  C      -8.767852     -1.530728      3.743067
  C      -3.532556     -5.757228      7.269375
  C      -2.919750     -4.649125      6.405876
  C      -1.548476     -4.139235      6.935807
  C      -0.384584     -5.094639      6.868521
  C      -0.248801     -6.168443      7.761024
  C       0.816658     -7.063772      7.648854
  C       1.785263     -6.915857      6.648201
  C       2.951767     -7.859986      6.539322
  C       4.230247     -7.404223      7.227271
  C       5.303928     -8.304641      7.314748
  C       6.521281     -7.917415      7.872989
  C       6.686911     -6.617821      8.362922
  C       5.623194     -5.718699      8.290614
  C       4.404075     -6.109946      7.727710
  C       1.669299     -5.824869      5.775842
  C       0.608033     -4.929293      5.892411
  H      -4.168563     -1.934389     -0.168558
  H      -2.398973     -1.954916     -0.378978
  H      -3.213743     -0.462682      0.125317
  H      -3.866733     -1.383208      2.246961
  H      -1.627771     -0.323946      2.014521
  H      -1.820695     -1.401648      3.408286
  H      -0.722976     -3.566753      3.534046
  H       1.258014     -4.913026      2.918452
  H       3.630693     -3.915807      0.174524
  H       2.650655     -5.376799      0.176554
  H       4.162305     -3.125825      2.826962
  H       5.505011     -3.995961      4.721177
  H       5.892369     -6.442918      4.964211
  H       4.916768     -8.017278      3.292055
  H       3.565735     -7.141937      1.398671
  H       2.011487     -2.271320     -0.392119
  H       0.034201     -0.923259      0.228619
  H      -7.028114     -5.572133      5.813938
  H      -8.592072     -4.760040      5.543228
  H      -8.147511     -6.167097      4.558707
  H      -6.775387     -3.424185      4.583946
  H      -7.507311     -3.329622      2.165286
  H      -8.600839     -4.690188      2.492563
  H     -10.695628     -4.324987      3.706937
  H     -12.302028     -2.751986      4.735109
  H     -11.503564      0.902039      5.345179
  H     -12.849477     -0.034791      4.683544
  H     -14.379072     -1.043654      6.164435
  H     -15.024430     -1.767929      8.451565
  H     -13.370438     -1.650291     10.312205
  H     -11.068320     -0.803520      9.865072
  H     -10.425216     -0.095423      7.574021
  H      -9.390696      0.403419      4.471882
  H      -7.778137     -1.171040      3.444381
  H      -4.537858     -6.006467      6.900697
  H      -2.929797     -6.674865      7.272000
  H      -3.618711     -5.420729      8.312518
  H      -3.590719     -3.779466      6.508332
  H      -1.293093     -3.231147      6.367351
  H      -1.714531     -3.828019      7.980849
  H      -0.977624     -6.303717      8.563021
  H       0.903337     -7.890496      8.358278
  H       3.187331     -8.010177      5.471137
  H       2.671813     -8.848259      6.936216
  H       5.182011     -9.321089      6.931345
  H       7.344095     -8.632613      7.928324
  H       7.638263     -6.313205      8.802050
  H       5.738260     -4.703406      8.675220
  H       3.583499     -5.393999      7.669154
  H       2.433787     -5.664740      5.011092
  H       0.551211     -4.076216      5.214209
  N      -4.561733     -2.167797      4.673976
  H      -4.988336     -2.293204      5.598083
  H      -5.218421     -1.590595      4.137297
  H      -3.727174     -1.590005      4.821622
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488547779876
  N      -3.252094     -3.371470      1.968468
  C      -2.791780     -4.288043      0.919214
  C      -2.530851     -5.654679      1.526949
  N      -3.604421     -5.993421      2.503269
  C      -4.859161     -6.423186      1.820292
  C      -6.046433     -6.204073      2.744364
  N      -5.896268     -4.902218      3.396005
  Mo     -4.084615     -4.157611      3.581490
  N      -2.951326     -5.024966      4.948464
  C      -2.266204     -6.260591      4.538849
  C      -3.130718     -6.981880      3.514671
  H      -2.092833     -6.930953      5.392728
  H      -1.269023     -6.039844      4.123281
  H      -4.018544     -7.394811      4.012206
  H      -2.591693     -7.804396      3.014656
  H      -6.970028     -6.253772      2.142496
  H      -6.114670     -7.015711      3.492770
  H      -4.968447     -5.790995      0.929150
  H      -4.774568     -7.473861      1.496176
  H      -1.849715     -3.938566      0.468573
  H      -3.530799     -4.353939      0.098754
  H      -1.584330     -5.623690      2.081659
  H      -2.459118     -6.441080      0.756952
  C      -3.210580     -1.569250      0.217553
  C      -3.069094     -1.933549      1.697567
  C      -1.741038     -1.390813      2.306498
  C      -0.509962     -2.165832      1.928921
  C      -0.138820     -3.292406      2.676103
  C       0.976458     -4.054470      2.334085
  C       1.771032     -3.711985      1.233068
  C       2.982870     -4.538313      0.853956
  C       3.774559     -5.070524      2.028261
  C       4.309532     -4.190210      2.981962
  C       5.060444     -4.668662      4.055842
  C       5.294250     -6.040371      4.196502
  C       4.759905     -6.925793      3.259988
  C       4.002610     -6.442599      2.187617
  C       1.408557     -2.580065      0.489943
  C       0.287486     -1.819392      0.829525
  C      -7.767882     -5.288979      5.007278
  C      -7.105723     -4.338350      4.007601
  C      -8.102373     -3.823724      2.933500
  C      -9.107235     -2.862142      3.509504
  C     -10.399431     -3.268715      3.871721
  C     -11.296533     -2.376617      4.456284
  C     -10.937005     -1.042794      4.695205
  C     -11.915280     -0.081731      5.337413
  C     -12.305018     -0.496322      6.740599
  C     -13.591211     -0.970351      7.023636
  C     -13.937614     -1.371573      8.317241
  C     -12.998290     -1.301185      9.346849
  C     -11.710659     -0.827482      9.075510
  C     -11.368609     -0.431133      7.782957
  C      -9.649920     -0.631895      4.327855
  C      -8.751078     -1.527433      3.745585
  C      -3.565478     -5.810324      7.233589
  C      -2.949345     -4.694382      6.382788
  C      -1.583286     -4.186331      6.926458
  C      -0.418217     -5.140930      6.867780
  C      -0.290845     -6.217353      7.757624
  C       0.782660     -7.105457      7.659973
  C       1.768877     -6.945476      6.679300
  C       2.950133     -7.872536      6.594492
  C       4.232684     -7.367934      7.241846
  C       5.355109     -8.212485      7.241445
  C       6.576294     -7.782874      7.757235
  C       6.698331     -6.496062      8.293084
  C       5.587943     -5.653319      8.307102
  C       4.364039     -6.087102      7.785738
  C       1.658121     -5.853917      5.806333
  C       0.588083     -4.967487      5.906670
  H      -4.155295     -1.950652     -0.194628
  H      -2.383601     -1.964411     -0.387418
  H      -3.208765     -0.475672      0.110337
  H      -3.878111     -1.400263      2.224845
  H      -1.640515     -0.334636      2.010403
  H      -1.842422     -1.410896      3.404130
  H      -0.741329     -3.571762      3.543200
  H       1.245153     -4.914709      2.950405
  H       3.641318     -3.920418      0.221302
  H       2.665730     -5.383520      0.219913
  H       4.136351     -3.116067      2.881029
  H       5.467067     -3.969918      4.789137
  H       5.879214     -6.412176      5.038563
  H       4.934939     -7.998930      3.359823
  H       3.593084     -7.139941      1.452185
  H       2.024307     -2.280704     -0.361788
  H       0.039495     -0.933748      0.239471
  H      -7.046228     -5.610954      5.771900
  H      -8.605564     -4.787460      5.510543
  H      -8.167177     -6.183081      4.507177
  H      -6.781898     -3.448257      4.571557
  H      -7.512849     -3.323942      2.148859
  H      -8.617321     -4.677631      2.467127
  H     -10.707202     -4.301486      3.689899
  H     -12.295343     -2.720972      4.734718
  H     -11.465815      0.923125      5.358054
  H     -12.823034     -0.012373      4.717561
  H     -14.332195     -1.019921      6.221970
  H     -14.946461     -1.735479      8.520316
  H     -13.268096     -1.609237     10.358319
  H     -10.972437     -0.763043      9.877236
  H     -10.360430     -0.063712      7.574921
  H      -9.352720      0.407057      4.490774
  H      -7.758810     -1.174935      3.446716
  H      -4.567137     -6.059573      6.855217
  H      -2.960335     -6.726385      7.236522
  H      -3.661292     -5.480524      8.278094
  H      -3.623658     -3.827580      6.487867
  H      -1.323079     -3.275735      6.364120
  H      -1.759474     -3.879435      7.971152
  H      -1.031508     -6.360172      8.547518
  H       0.863244     -7.933822      8.368234
  H       3.175088     -8.067324      5.530859
  H       2.692080     -8.846449      7.038894
  H       5.267015     -9.217901      6.821250
  H       7.436935     -8.454215      7.742967
  H       7.653087     -6.158802      8.699765
  H       5.668932     -4.648698      8.726846
  H       3.508192     -5.411773      7.788706
  H       2.435792     -5.683779      5.057142
  H       0.537908     -4.112065      5.231248
  N      -4.573747     -2.189097      4.653275
  H      -4.995312     -2.316742      5.579344
  H      -5.237856     -1.619155      4.117978
  H      -3.743498     -1.604037      4.796110
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488539324708
  N      -3.230173     -3.348697      2.081982
  C      -2.764730     -4.269630      1.037820
  C      -2.493167     -5.631146      1.651650
  N      -3.565564     -5.976478      2.628527
  C      -4.813209     -6.426999      1.946721
  C      -6.004251     -6.209944      2.865741
  N      -5.870218     -4.898212      3.501277
  Mo     -4.064889     -4.137305      3.692695
  N      -2.922583     -4.983512      5.064880
  C      -2.225383     -6.215839      4.665883
  C      -3.081842     -6.953351      3.647105
  H      -2.045926     -6.876475      5.526229
  H      -1.229706     -5.987748      4.249366
  H      -3.965591     -7.373309      4.146016
  H      -2.532879     -7.772637      3.152431
  H      -6.926003     -6.276663      2.263157
  H      -6.066341     -7.013997      3.622949
  H      -4.926320     -5.804952      1.048749
  H      -4.716169     -7.479898      1.633719
  H      -1.826635     -3.915633      0.582265
  H      -3.505579     -4.346781      0.219865
  H      -1.548456     -5.590810      2.208158
  H      -2.412943     -6.419150      0.884227
  C      -3.223228     -1.547841      0.324938
  C      -3.056841     -1.911235      1.803054
  C      -1.720635     -1.365854      2.389946
  C      -0.497017     -2.142407      1.989606
  C      -0.110270     -3.267065      2.733810
  C       0.994678     -4.032003      2.367900
  C       1.761920     -3.696122      1.243522
  C       2.960448     -4.530296      0.840136
  C       3.794270     -5.033658      1.997374
  C       4.365804     -4.129109      2.905754
  C       5.153839     -4.581074      3.963714
  C       5.387177     -5.949559      4.134971
  C       4.817451     -6.858756      3.242984
  C       4.024028     -6.401950      2.185020
  C       1.385444     -2.565999      0.506474
  C       0.274401     -1.801606      0.871088
  C      -7.766907     -5.266996      5.086016
  C      -7.094977     -4.331376      4.078882
  C      -8.073950     -3.850450      2.973315
  C      -9.108219     -2.892699      3.501329
  C     -10.401085     -3.314193      3.843818
  C     -11.329073     -2.423378      4.379996
  C     -11.000550     -1.076346      4.588469
  C     -12.012595     -0.116977      5.178116
  C     -12.437594     -0.504786      6.578599
  C     -13.725768     -0.988793      6.835049
  C     -14.104789     -1.366321      8.126546
  C     -13.196527     -1.262007      9.180994
  C     -11.907518     -0.778060      8.936388
  C     -11.532829     -0.405425      7.645815
  C      -9.712645     -0.651189      4.241181
  C      -8.783032     -1.545179      3.706963
  C      -3.519721     -5.736775      7.365101
  C      -2.904973     -4.634488      6.494204
  C      -1.525299     -4.131573      7.009977
  C      -0.370387     -5.097097      6.932037
  C      -0.227659     -6.166732      7.828636
  C       0.819685     -7.080957      7.693841
  C       1.759384     -6.959415      6.662279
  C       2.889637     -7.941283      6.506264
  C       4.223399     -7.495379      7.079926
  C       5.292827     -8.404301      7.090913
  C       6.556171     -8.020890      7.539323
  C       6.771663     -6.716964      7.996633
  C       5.709820     -5.812277      8.009438
  C       4.445662     -6.198971      7.554379
  C       1.643213     -5.865720      5.792943
  C       0.602871     -4.950534      5.933485
  H      -4.171182     -1.936053     -0.072930
  H      -2.402246     -1.936294     -0.292351
  H      -3.231425     -0.454382      0.217382
  H      -3.860296     -1.379951      2.341536
  H      -1.625866     -0.310049      2.091135
  H      -1.801767     -1.385916      3.489289
  H      -0.693802     -3.542402      3.615485
  H       1.284300     -4.889422      2.979018
  H       3.593921     -3.931578      0.165570
  H       2.619187     -5.393433      0.243916
  H       4.188777     -3.058202      2.779637
  H       5.591810     -3.863857      4.660215
  H       5.997224     -6.301893      4.967560
  H       4.991010     -7.929360      3.368870
  H       3.583918     -7.118396      1.486653
  H       1.981504     -2.271477     -0.360788
  H       0.014019     -0.917026      0.284818
  H      -7.053752     -5.573279      5.864914
  H      -8.612713     -4.759890      5.569613
  H      -8.156569     -6.171060      4.596062
  H      -6.789768     -3.425875      4.628314
  H      -7.472149     -3.357747      2.193516
  H      -8.565642     -4.720474      2.511743
  H     -10.685039     -4.357379      3.684448
  H     -12.327721     -2.778963      4.644268
  H     -11.580790      0.895755      5.187227
  H     -12.902806     -0.077660      4.530678
  H     -14.442335     -1.065161      6.013607
  H     -15.114626     -1.738600      8.308370
  H     -13.491585     -1.551734     10.190792
  H     -11.193738     -0.687237      9.757401
  H     -10.523386     -0.030322      7.458638
  H      -9.439463      0.397551      4.381476
  H      -7.790502     -1.182289      3.421728
  H      -4.526743     -5.982876      6.998796
  H      -2.920572     -6.656572      7.371191
  H      -3.602755     -5.393931      8.406468
  H      -3.570251     -3.760707      6.596695
  H      -1.269626     -3.228789      6.433684
  H      -1.677468     -3.813152      8.055004
  H      -0.937955     -6.288174      8.648861
  H       0.907053     -7.908478      8.402231
  H       3.042821     -8.136715      5.432107
  H       2.613450     -8.905918      6.961180
  H       5.134069     -9.422080      6.725553
  H       7.376894     -8.740635      7.530858
  H       7.759458     -6.413739      8.347372
  H       5.863018     -4.794869      8.374746
  H       3.625010     -5.478895      7.569427
  H       2.386681     -5.725137      5.004024
  H       0.541229     -4.103317      5.247901
  N      -4.573441     -2.166321      4.748782
  H      -5.030004     -2.292142      5.658343
  H      -5.210580     -1.586072      4.192304
  H      -3.741705     -1.592569      4.924786
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488654996872
  N      -3.255544     -3.349521      2.001542
  C      -2.802289     -4.264185      0.946730
  C      -2.526081     -5.629674      1.549106
  N      -3.589384     -5.979357      2.534004
  C      -4.845446     -6.420826      1.861426
  C      -6.026886     -6.207748      2.794040
  N      -5.882410     -4.901845      3.439175
  Mo     -4.073418     -4.147084      3.616260
  N      -2.921199     -5.007031      4.971362
  C      -2.230144     -6.237501      4.556333
  C      -3.097554     -6.965127      3.539728
  H      -2.044766     -6.905574      5.409414
  H      -1.237866     -6.008851      4.132751
  H      -3.977147     -7.387536      4.044010
  H      -2.555367     -7.781254      3.032645
  H      -6.955102     -6.267049      2.200474
  H      -6.083107     -7.017685      3.545390
  H      -4.965538     -5.791364      0.969661
  H      -4.754840     -7.471545      1.539296
  H      -1.868889     -3.908555      0.483137
  H      -3.552170     -4.335461      0.136579
  H      -1.575543     -5.593868      2.096340
  H      -2.454716     -6.412887      0.775861
  C      -3.256702     -1.551262      0.245399
  C      -3.089725     -1.911101      1.724158
  C      -1.757077     -1.356902      2.311527
  C      -0.531782     -2.140856      1.933323
  C      -0.152627     -3.251284      2.701798
  C       0.952986     -4.025394      2.359049
  C       1.728798     -3.713535      1.234360
  C       2.927504     -4.559338      0.858842
  C       3.755937     -5.027595      2.035072
  C       4.316137     -4.096335      2.923600
  C       5.099960     -4.515808      3.998071
  C       5.339676     -5.877840      4.206410
  C       4.779381     -6.813344      3.336033
  C       3.991263     -6.388987      2.260777
  C       1.359582     -2.597941      0.471661
  C       0.248224     -1.823354      0.813696
  C      -7.761527     -5.280539      5.042808
  C      -7.097915     -4.336965      4.037487
  C      -8.089661     -3.839979      2.950781
  C      -9.107253     -2.879454      3.505836
  C     -10.397520     -3.293885      3.866134
  C     -11.307752     -2.401912      4.430226
  C     -10.963574     -1.060585      4.649758
  C     -11.955949     -0.100508      5.270988
  C     -12.349147     -0.497416      6.678302
  C     -13.632350     -0.979775      6.961326
  C     -13.982105     -1.365626      8.258654
  C     -13.049159     -1.271322      9.292221
  C     -11.764808     -0.789057      9.020998
  C     -11.419338     -0.408088      7.724717
  C      -9.678488     -0.642216      4.284171
  C      -8.766491     -1.537494      3.722478
  C      -3.519638     -5.785591      7.263372
  C      -2.903779     -4.674346      6.405252
  C      -1.528032     -4.174927      6.934292
  C      -0.373205     -5.142136      6.874861
  C      -0.256511     -6.218620      7.766162
  C       0.801526     -7.124455      7.662960
  C       1.783511     -6.983025      6.674815
  C       2.938005     -7.943086      6.572725
  C       4.239817     -7.471670      7.201634
  C       5.331582     -8.353879      7.229873
  C       6.565649     -7.952566      7.739147
  C       6.730183     -6.656181      8.238373
  C       5.647465     -5.777086      8.229330
  C       4.411670     -6.182517      7.715197
  C       1.687707     -5.887207      5.805157
  C       0.632509     -4.983673      5.910436
  H      -4.201758     -1.946069     -0.153066
  H      -2.432557     -1.935844     -0.370218
  H      -3.271355     -0.458029      0.135969
  H      -3.895948     -1.383455      2.261496
  H      -1.660136     -0.305641      1.997675
  H      -1.846477     -1.360539      3.410301
  H      -0.742982     -3.507833      3.584317
  H       1.233650     -4.872061      2.989003
  H       3.564530     -3.981659      0.168987
  H       2.587844     -5.439183      0.286612
  H       4.135365     -3.029884      2.768641
  H       5.528081     -3.778217      4.679336
  H       5.948041     -6.204567      5.050391
  H       4.957609     -7.879302      3.491331
  H       3.559667     -7.125837      1.578438
  H       1.962538     -2.322615     -0.397139
  H      -0.006189     -0.949946      0.208349
  H      -7.040902     -5.596586      5.810841
  H      -8.600535     -4.776005      5.540768
  H      -8.159043     -6.178407      4.547931
  H      -6.782714     -3.438520      4.593001
  H      -7.496799     -3.344605      2.165883
  H      -8.595523     -4.702095      2.489652
  H     -10.693294     -4.332667      3.699496
  H     -12.304546     -2.752313      4.708172
  H     -11.518682      0.909894      5.277596
  H     -12.861221     -0.051511      4.645549
  H     -14.368199     -1.048213      6.156374
  H     -14.988483     -1.736446      8.461407
  H     -13.321449     -1.567423     10.306569
  H     -11.031752     -0.705979      9.825714
  H     -10.413553     -0.034161      7.516679
  H      -9.393319      0.402228      4.432668
  H      -7.775771     -1.179889      3.424644
  H      -4.524928     -6.029513      6.891080
  H      -2.919223     -6.704476      7.264309
  H      -3.607232     -5.452242      8.307454
  H      -3.571311     -3.802961      6.515700
  H      -1.263610     -3.271231      6.363040
  H      -1.692975     -3.857868      7.977807
  H      -0.994774     -6.350719      8.559922
  H       0.870262     -7.955039      8.369835
  H       3.140936     -8.145021      5.506983
  H       2.658216     -8.908534      7.023362
  H       5.211197     -9.366281      6.835408
  H       7.403608     -8.652109      7.745537
  H       7.695466     -6.339215      8.636374
  H       5.761426     -4.765196      8.623088
  H       3.576652     -5.480355      7.704589
  H       2.461480     -5.732303      5.048397
  H       0.592326     -4.129165      5.232927
  N      -4.565627     -2.183845      4.695441
  H      -5.027461     -2.317033      5.601320
  H      -5.194799     -1.591067      4.143328
  H      -3.729086     -1.620631      4.881903
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488722736890
  N      -3.244596     -3.346323      2.024325
  C      -2.786367     -4.262844      0.973681
  C      -2.517906     -5.628238      1.580028
  N      -3.587995     -5.974683      2.558876
  C      -4.839322     -6.418135      1.879245
  C      -6.026684     -6.201731      2.803394
  N      -5.885840     -4.893591      3.444656
  Mo     -4.078081     -4.139240      3.633609
  N      -2.935090     -4.994548      4.999570
  C      -2.242999     -6.227707      4.592509
  C      -3.104113     -6.957338      3.571840
  H      -2.063370     -6.893638      5.448333
  H      -1.248037     -6.001256      4.174602
  H      -3.987935     -7.376881      4.071095
  H      -2.558957     -7.776252      3.072328
  H      -6.951064     -6.262928      2.203982
  H      -6.088135     -7.008872      3.557233
  H      -4.953771     -5.791701      0.984545
  H      -4.746740     -7.469878      1.561000
  H      -1.848049     -3.910649      0.517399
  H      -3.529540     -4.332466      0.157109
  H      -1.571098     -5.593047      2.133574
  H      -2.442441     -6.412876      0.808686
  C      -3.212294     -1.536985      0.278357
  C      -3.059063     -1.908661      1.755572
  C      -1.723761     -1.375106      2.356733
  C      -0.500635     -2.157285      1.965848
  C      -0.128707     -3.287192      2.709245
  C       0.972098     -4.060304      2.348858
  C       1.753352     -3.725155      1.234739
  C       2.947518     -4.569352      0.839344
  C       3.764553     -5.085632      2.003530
  C       4.336214     -4.191680      2.922616
  C       5.109719     -4.657035      3.985898
  C       5.327974     -6.028414      4.151723
  C       4.757140     -6.926975      3.249690
  C       3.978920     -6.456957      2.186457
  C       1.394677     -2.587288      0.500475
  C       0.285519     -1.816206      0.857338
  C      -7.775187     -5.267951      5.036469
  C      -7.104557     -4.326244      4.034231
  C      -8.089157     -3.826787      2.942527
  C      -9.111569     -2.870481      3.495464
  C     -10.403406     -3.288928      3.845667
  C     -11.318099     -2.401767      4.410131
  C     -10.976620     -1.061607      4.640918
  C     -11.972694     -0.107439      5.265457
  C     -12.374042     -0.518561      6.666422
  C     -13.659643     -1.001439      6.937704
  C     -14.016525     -1.401403      8.228765
  C     -13.088403     -1.320971      9.267879
  C     -11.801774     -0.838260      9.008461
  C     -11.449222     -0.443153      7.718312
  C      -9.690196     -0.639127      4.284921
  C      -8.774018     -1.529432      3.722106
  C      -3.534946     -5.749629      7.299989
  C      -2.917467     -4.648246      6.430371
  C      -1.541774     -4.141187      6.954183
  C      -0.380037     -5.099472      6.888724
  C      -0.242979     -6.168151      7.786800
  C       0.818383     -7.068630      7.673954
  C       1.781111     -6.931803      6.666197
  C       2.936382     -7.888992      6.547901
  C       4.242310     -7.422846      7.173416
  C       5.336341     -8.302314      7.183652
  C       6.573657     -7.902875      7.686892
  C       6.739404     -6.611332      8.197914
  C       5.655173     -5.733949      8.204838
  C       4.416110     -6.137561      7.697327
  C       1.665383     -5.843885      5.789505
  C       0.609188     -4.942698      5.907432
  H      -4.160528     -1.915553     -0.128310
  H      -2.390012     -1.929025     -0.335071
  H      -3.211016     -0.442943      0.176440
  H      -3.862644     -1.375191      2.291170
  H      -1.618374     -0.318385      2.064576
  H      -1.816049     -1.399901      3.454962
  H      -0.721824     -3.562087      3.584281
  H       1.246868     -4.924808      2.956520
  H       3.592934     -3.974761      0.172218
  H       2.602810     -5.427314      0.237655
  H       4.170456     -3.118468      2.801209
  H       5.546628     -3.947999      4.691488
  H       5.928128     -6.391613      4.986757
  H       4.918678     -7.999827      3.371956
  H       3.537283     -7.165449      1.480954
  H       2.001776     -2.292882     -0.359131
  H       0.037809     -0.927013      0.272553
  H      -7.059649     -5.583800      5.809302
  H      -8.616652     -4.761602      5.528524
  H      -8.170758     -6.166238      4.540753
  H      -6.790378     -3.427973      4.590716
  H      -7.491365     -3.327572      2.163816
  H      -8.590792     -4.687768      2.474619
  H     -10.696673     -4.327130      3.671180
  H     -12.315780     -2.755369      4.680761
  H     -11.535062      0.902629      5.284990
  H     -12.874262     -0.051822      4.635257
  H     -14.391533     -1.059270      6.128311
  H     -15.024559     -1.772582      8.422399
  H     -13.366076     -1.628425     10.277380
  H     -11.072530     -0.765990      9.817678
  H     -10.441662     -0.069050      7.519403
  H      -9.407174      0.404589      4.442376
  H      -7.781682     -1.168913      3.433341
  H      -4.541414     -5.995020      6.931793
  H      -2.936735     -6.669960      7.306632
  H      -3.619552     -5.407239      8.341311
  H      -3.583264     -3.774259      6.531253
  H      -1.285679     -3.236851      6.380253
  H      -1.703343     -3.823131      7.997862
  H      -0.966673     -6.296375      8.594425
  H       0.904326     -7.892160      8.387161
  H       3.132039     -8.077541      5.478028
  H       2.661441     -8.860886      6.987300
  H       5.214949     -9.311961      6.782371
  H       7.412772     -8.601000      7.681199
  H       7.707199     -6.295935      8.591043
  H       5.770527     -4.725427      8.606698
  H       3.579368     -5.438091      7.701287
  H       2.424216     -5.693256      5.017040
  H       0.551755     -4.094641      5.222790
  N      -4.575804     -2.174185      4.705239
  H      -5.044040     -2.304180      5.608372
  H      -5.199440     -1.579781      4.148489
  H      -3.738977     -1.612817      4.896532
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.488862715613
  N      -3.245610     -3.357965      2.044167
  C      -2.784494     -4.277490      0.997332
  C      -2.513342     -5.640178      1.608605
  N      -3.584750     -5.985628      2.586171
  C      -4.833875     -6.432402      1.904538
  C      -6.024033     -6.214954      2.824781
  N      -5.885325     -4.906044      3.464780
  Mo     -4.078937     -4.148265      3.654946
  N      -2.935614     -4.998117      5.024275
  C      -2.243586     -6.233140      4.623149
  C      -3.102313     -6.965272      3.602466
  H      -2.068134     -6.896325      5.482165
  H      -1.246916     -6.009182      4.208063
  H      -3.987141     -7.383848      4.100792
  H      -2.556067     -7.785215      3.105947
  H      -6.946429     -6.276596      2.222334
  H      -6.088448     -7.021385      3.579233
  H      -4.946276     -5.808232      1.008036
  H      -4.739173     -7.484824      1.589209
  H      -1.847232     -3.924890      0.539243
  H      -3.527586     -4.352400      0.181150
  H      -1.567830     -5.601241      2.163935
  H      -2.434741     -6.426995      0.839751
  C      -3.221805     -1.560290      0.287611
  C      -3.066359     -1.920939      1.767297
  C      -1.733314     -1.376836      2.363468
  C      -0.507493     -2.155643      1.975235
  C      -0.131657     -3.279228      2.725916
  C       0.971366     -4.050880      2.370485
  C       1.750400     -3.721513      1.253079
  C       2.948136     -4.564615      0.868070
  C       3.778723     -5.039740      2.040264
  C       4.348354     -4.113332      2.927894
  C       5.130563     -4.539467      4.000968
  C       5.358842     -5.903371      4.209406
  C       4.789698     -6.833893      3.339300
  C       4.003662     -6.403127      2.265055
  C       1.387436     -2.590320      0.510776
  C       0.276144     -1.819920      0.863440
  C      -7.787905     -5.272262      5.043366
  C      -7.107569     -4.335000      4.043456
  C      -8.082660     -3.838854      2.941660
  C      -9.110330     -2.880856      3.481964
  C     -10.404467     -3.298464      3.824524
  C     -11.324625     -2.408549      4.375651
  C     -10.986565     -1.066462      4.600149
  C     -11.987839     -0.110351      5.212960
  C     -12.376931     -0.501156      6.623318
  C     -13.656825     -0.989690      6.910858
  C     -14.002045     -1.371275      8.210630
  C     -13.067806     -1.266587      9.242084
  C     -11.786814     -0.778002      8.966339
  C     -11.445856     -0.401276      7.667610
  C      -9.697851     -0.644810      4.251558
  C      -8.776229     -1.537842      3.702154
  C      -3.546049     -5.746139      7.321992
  C      -2.919636     -4.648320      6.454354
  C      -1.544599     -4.149382      6.988248
  C      -0.384898     -5.110198      6.922424
  C      -0.261916     -6.192443      7.805611
  C       0.792763     -7.100525      7.685438
  C       1.762591     -6.956954      6.685808
  C       2.902326     -7.929581      6.548040
  C       4.234368     -7.470222      7.120556
  C       5.344374     -8.322024      7.004226
  C       6.603444     -7.925169      7.451377
  C       6.775995     -6.664690      8.033709
  C       5.675782     -5.819185      8.172500
  C       4.414503     -6.219652      7.719402
  C       1.665908     -5.850098      5.830380
  C       0.615783     -4.943322      5.954160
  H      -4.166989     -1.948771     -0.116734
  H      -2.396141     -1.950229     -0.322600
  H      -3.228704     -0.466959      0.178256
  H      -3.872111     -1.387352      2.299341
  H      -1.634192     -0.321017      2.065896
  H      -1.823468     -1.396989      3.462004
  H      -0.724050     -3.549798      3.602738
  H       1.250573     -4.909202      2.985056
  H       3.582347     -3.983371      0.178804
  H       2.606006     -5.442292      0.293915
  H       4.173401     -3.045728      2.774095
  H       5.566545     -3.805367      4.681025
  H       5.963937     -6.236452      5.053298
  H       4.958090     -7.901269      3.496073
  H       3.562843     -7.136675      1.585028
  H       1.993662     -2.300105     -0.350859
  H       0.025415     -0.935086      0.273342
  H      -7.077876     -5.591236      5.820000
  H      -8.629077     -4.761076      5.530854
  H      -8.185689     -6.168756      4.546226
  H      -6.796859     -3.435252      4.599465
  H      -7.478122     -3.341639      2.166879
  H      -8.579636     -4.701401      2.471690
  H     -10.695288     -4.338088      3.654432
  H     -12.324123     -2.761520      4.640376
  H     -11.559391      0.903834      5.212664
  H     -12.893474     -0.074039      4.587293
  H     -14.393477     -1.066427      6.107392
  H     -15.005812     -1.747161      8.416979
  H     -13.336457     -1.559680     10.258280
  H     -11.052944     -0.686735      9.769435
  H     -10.442697     -0.022500      7.455724
  H      -9.417369      0.400359      4.403848
  H      -7.782357     -1.177870      3.417980
  H      -4.551248     -5.987987      6.948157
  H      -2.951256     -6.668796      7.333696
  H      -3.635367     -5.401550      8.362216
  H      -3.581338     -3.770886      6.551675
  H      -1.282837     -3.239857      6.425098
  H      -1.712213     -3.841358      8.033985
  H      -0.993669     -6.328969      8.604738
  H       0.864866     -7.937757      8.384071
  H       3.062340     -8.138858      5.476245
  H       2.629471     -8.890893      7.011990
  H       5.218970     -9.304507      6.541345
  H       7.455260     -8.599162      7.343171
  H       7.761511     -6.350046      8.380691
  H       5.795915     -4.836773      8.633326
  H       3.564785     -5.544483      7.827987
  H       2.434551     -5.690171      5.069400
  H       0.572292     -4.082672      5.284895
  N      -4.585870     -2.179906      4.717149
  H      -5.043017     -2.307726      5.626243
  H      -5.222622     -1.598332      4.161710
  H      -3.754077     -1.606792      4.894861
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489003300328
  N      -3.258427     -3.360164      2.046663
  C      -2.794726     -4.272540      0.994483
  C      -2.517058     -5.637306      1.598067
  N      -3.586655     -5.992922      2.574130
  C      -4.834847     -6.440266      1.890788
  C      -6.025616     -6.231357      2.812520
  N      -5.890828     -4.925500      3.459729
  Mo     -4.086511     -4.163530      3.653331
  N      -2.938814     -5.017984      5.015796
  C      -2.242766     -6.248259      4.608376
  C      -3.099346     -6.977193      3.583659
  H      -2.066021     -6.915468      5.464075
  H      -1.246435     -6.018881      4.194874
  H      -3.982103     -7.402716      4.079835
  H      -2.550359     -7.791567      3.081089
  H      -6.947820     -6.292384      2.209760
  H      -6.087676     -7.042136      3.562521
  H      -4.949414     -5.811757      0.997651
  H      -4.736726     -7.490727      1.570022
  H      -1.859759     -3.913712      0.536638
  H      -3.538838     -4.346493      0.179183
  H      -1.571358     -5.597060      2.153247
  H      -2.435187     -6.419361      0.824677
  C      -3.245138     -1.554475      0.298458
  C      -3.085984     -1.921258      1.776401
  C      -1.754357     -1.374817      2.373118
  C      -0.529286     -2.156243      1.988829
  C      -0.152098     -3.273183      2.749232
  C       0.948683     -4.049164      2.397216
  C       1.722977     -3.732066      1.272859
  C       2.919651     -4.580016      0.897385
  C       3.769067     -5.004747      2.075496
  C       4.331796     -4.040749      2.926565
  C       5.127945     -4.418864      4.007241
  C       5.376381     -5.771532      4.260684
  C       4.814728     -6.738931      3.426743
  C       4.015263     -6.356365      2.344283
  C       1.358218     -2.608470      0.520332
  C       0.249877     -1.832607      0.870463
  C      -7.801708     -5.299330      5.026628
  C      -7.115970     -4.357384      4.034770
  C      -8.085134     -3.855899      2.930083
  C      -9.108712     -2.891698      3.467210
  C     -10.404962     -3.301827      3.810808
  C     -11.320593     -2.405657      4.359358
  C     -10.975930     -1.064549      4.579669
  C     -11.971895     -0.102249      5.191165
  C     -12.339807     -0.473802      6.612521
  C     -13.613600     -0.962840      6.925034
  C     -13.939290     -1.325946      8.235099
  C     -12.991390     -1.201957      9.251839
  C     -11.716323     -0.712700      8.951051
  C     -11.394823     -0.354510      7.642171
  C      -9.685257     -0.650291      4.229592
  C      -8.767999     -1.549687      3.683350
  C      -3.549485     -5.773344      7.310934
  C      -2.920472     -4.673860      6.446746
  C      -1.543161     -4.182507      6.980431
  C      -0.389951     -5.151294      6.917317
  C      -0.280920     -6.237130      7.797336
  C       0.771350     -7.149117      7.685028
  C       1.755111     -7.003937      6.699843
  C       2.896370     -7.977360      6.578897
  C       4.234923     -7.494873      7.115836
  C       5.364140     -8.308711      6.931032
  C       6.624559     -7.894612      7.357624
  C       6.779961     -6.653470      7.985361
  C       5.662071     -5.845187      8.188414
  C       4.398747     -6.264078      7.757650
  C       1.670919     -5.894570      5.845339
  C       0.620388     -4.986677      5.958057
  H      -4.188356     -1.946718     -0.106814
  H      -2.417763     -1.936606     -0.314322
  H      -3.258615     -0.460706      0.194149
  H      -3.892796     -1.393160      2.312276
  H      -1.655335     -0.319955      2.072167
  H      -1.846117     -1.391742      3.471568
  H      -0.741024     -3.533688      3.631553
  H       1.229814     -4.901485      3.019410
  H       3.539644     -4.020377      0.178028
  H       2.575078     -5.480587      0.361459
  H       4.140626     -2.981556      2.737854
  H       5.558932     -3.655715      4.657878
  H       5.992376     -6.068039      5.110043
  H       4.999513     -7.797714      3.618990
  H       3.580999     -7.118704      1.692289
  H       1.961288     -2.328301     -0.346799
  H      -0.002424     -0.953522      0.272521
  H      -7.095290     -5.624274      5.804069
  H      -8.643819     -4.789605      5.513937
  H      -8.199056     -6.192121      4.522456
  H      -6.808265     -3.460292      4.596621
  H      -7.475560     -3.361674      2.157374
  H      -8.585165     -4.715669      2.458317
  H     -10.701122     -4.340375      3.643484
  H     -12.322019     -2.752749      4.624573
  H     -11.546659      0.913058      5.170439
  H     -12.886135     -0.078083      4.577708
  H     -14.361005     -1.054402      6.133167
  H     -14.938629     -1.702370      8.460985
  H     -13.244909     -1.480466     10.275984
  H     -10.971887     -0.606291      9.742462
  H     -10.396310      0.025046      7.410670
  H      -9.399787      0.394085      4.377911
  H      -7.772507     -1.195482      3.397610
  H      -4.555502     -6.010919      6.936604
  H      -2.957354     -6.697657      7.319185
  H      -3.637471     -5.432282      8.352460
  H      -3.579219     -3.794665      6.547930
  H      -1.275147     -3.274754      6.417405
  H      -1.710417     -3.873259      8.025888
  H      -1.020007     -6.372526      8.589744
  H       0.833466     -7.987835      8.382842
  H       3.042010     -8.227220      5.513918
  H       2.631825     -8.921059      7.082581
  H       5.251449     -9.275175      6.432535
  H       7.491080     -8.538629      7.196604
  H       7.766734     -6.324398      8.314854
  H       5.769247     -4.877883      8.683037
  H       3.534953     -5.616551      7.914007
  H       2.449758     -5.733065      5.095036
  H       0.586177     -4.124135      5.290310
  N      -4.601545     -2.202998      4.726847
  H      -5.063201     -2.338438      5.632512
  H      -5.237353     -1.620466      4.171391
  H      -3.772559     -1.628400      4.912363
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489084885760
  N      -3.273620     -3.371278      2.049317
  C      -2.806333     -4.278169      0.993848
  C      -2.523247     -5.644164      1.592187
  N      -3.591752     -6.007864      2.566605
  C      -4.838808     -6.456450      1.881820
  C      -6.030298     -6.254533      2.804467
  N      -5.898910     -4.951148      3.457406
  Mo     -4.096770     -4.184619      3.653233
  N      -2.943969     -5.040833      5.010228
  C      -2.245995     -6.268503      4.599112
  C      -3.101013     -6.995098      3.571547
  H      -2.069293     -6.938288      5.452897
  H      -1.249535     -6.036210      4.187181
  H      -3.982423     -7.425420      4.066036
  H      -2.550005     -7.805687      3.065107
  H      -6.952157     -6.315093      2.201140
  H      -6.090746     -7.068753      3.550877
  H      -4.955337     -5.824911      0.991098
  H      -4.737426     -7.505381      1.557097
  H      -1.873004     -3.914185      0.536775
  H      -3.550424     -4.352269      0.178537
  H      -1.577835     -5.602008      2.147861
  H      -2.437822     -6.422783      0.815703
  C      -3.268864     -1.560124      0.306572
  C      -3.108997     -1.930688      1.783581
  C      -1.781266     -1.378981      2.383734
  C      -0.553312     -2.157258      2.003026
  C      -0.172650     -3.269441      2.769114
  C       0.929624     -4.044010      2.419793
  C       1.701869     -3.730466      1.292892
  C       2.903329     -4.575675      0.928340
  C       3.766605     -4.951522      2.113078
  C       4.313730     -3.952914      2.933612
  C       5.116394     -4.284551      4.024612
  C       5.386237     -5.624558      4.319646
  C       4.841401     -6.625916      3.515211
  C       4.036036     -6.290104      2.421803
  C       1.333649     -2.612109      0.534691
  C       0.223564     -1.837337      0.882134
  C      -7.819311     -5.329125      5.011811
  C      -7.126827     -4.384233      4.027467
  C      -8.088814     -3.877592      2.918809
  C      -9.107740     -2.905809      3.451078
  C     -10.406469     -3.307103      3.795785
  C     -11.317196     -2.403283      4.339965
  C     -10.965162     -1.063085      4.554180
  C     -11.955152     -0.093214      5.163135
  C     -12.298127     -0.440931      6.596900
  C     -13.564596     -0.929062      6.939051
  C     -13.867256     -1.269550      8.260653
  C     -12.903376     -1.123480      9.259289
  C     -11.635443     -0.634916      8.928792
  C     -11.336895     -0.299400      7.608527
  C      -9.672214     -0.657550      4.202402
  C      -8.759713     -1.564700      3.661105
  C      -3.555663     -5.797872      7.304091
  C      -2.922016     -4.699527      6.441361
  C      -1.541677     -4.216011      6.974290
  C      -0.393984     -5.191688      6.913674
  C      -0.296584     -6.280458      7.791011
  C       0.753367     -7.195982      7.684907
  C       1.748169     -7.049964      6.711400
  C       2.889071     -8.025736      6.602570
  C       4.234788     -7.524860      7.102829
  C       5.379136     -8.292459      6.832485
  C       6.641631     -7.865886      7.239742
  C       6.784331     -6.657404      7.931590
  C       5.652510     -5.894384      8.215942
  C       4.386777     -6.326627      7.805509
  C       1.675312     -5.937781      5.858727
  C       0.624998     -5.028488      5.962759
  H      -4.208868     -1.957441     -0.101175
  H      -2.438110     -1.934607     -0.306322
  H      -3.289635     -0.466138      0.205760
  H      -3.919108     -1.408589      2.320401
  H      -1.685270     -0.323910      2.082527
  H      -1.875893     -1.395887      3.481942
  H      -0.759449     -3.526298      3.654070
  H       1.214690     -4.892135      3.046059
  H       3.509758     -4.032207      0.185532
  H       2.563727     -5.497105      0.425817
  H       4.104015     -2.903376      2.713258
  H       5.535025     -3.494655      4.650969
  H       6.006555     -5.886072      5.177178
  H       5.043269     -7.674926      3.740718
  H       3.614422     -7.079038      1.793585
  H       1.935442     -2.334875     -0.334244
  H      -0.031793     -0.962073      0.279927
  H      -7.117321     -5.659633      5.790912
  H      -8.662333     -4.819587      5.497693
  H      -8.216514     -6.218534      4.501528
  H      -6.821518     -3.489552      4.594360
  H      -7.473180     -3.387712      2.148163
  H      -8.592227     -4.734628      2.445677
  H     -10.708570     -4.344583      3.632622
  H     -12.320854     -2.743447      4.605748
  H     -11.534118      0.923025      5.117871
  H     -12.879203     -0.083643      4.564357
  H     -14.324544     -1.037589      6.161425
  H     -14.861255     -1.645460      8.509737
  H     -13.139004     -1.384208     10.292341
  H     -10.878658     -0.511205      9.705838
  H     -10.343943      0.079850      7.353765
  H      -9.381234      0.386072      4.345135
  H      -7.762376     -1.217251      3.373463
  H      -4.563477     -6.029117      6.930641
  H      -2.968578     -6.725376      7.308636
  H      -3.640191     -5.459231      8.346706
  H      -3.576004     -3.817090      6.544636
  H      -1.267979     -3.310143      6.411056
  H      -1.708052     -3.905062      8.019406
  H      -1.041438     -6.414586      8.578071
  H       0.806880     -8.036241      8.381600
  H       3.018262     -8.312663      5.545084
  H       2.632359     -8.951905      7.142220
  H       5.275717     -9.232321      6.283703
  H       7.519785     -8.473038      7.012288
  H       7.772726     -6.317488      8.244741
  H       5.750198     -4.952472      8.759058
  H       3.511236     -5.713634      8.024239
  H       2.462628     -5.775089      5.117529
  H       0.598543     -4.164244      5.296581
  N      -4.620055     -2.230003      4.733974
  H      -5.081892     -2.370851      5.638697
  H      -5.258563     -1.649384      4.179608
  H      -3.794303     -1.651559      4.921819
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489164537122
  N      -3.288136     -3.378824      2.053770
  C      -2.820529     -4.278934      0.992609
  C      -2.533116     -5.647635      1.582828
  N      -3.598617     -6.020100      2.557439
  C      -4.845659     -6.470119      1.873777
  C      -6.035610     -6.275599      2.800198
  N      -5.907074     -4.973827      3.457079
  Mo     -4.106780     -4.203493      3.654122
  N      -2.947058     -5.062051      5.003745
  C      -2.247193     -6.286302      4.586072
  C      -3.102092     -7.010432      3.556671
  H      -2.067301     -6.959582      5.436526
  H      -1.251899     -6.049777      4.173377
  H      -3.981059     -7.446552      4.050446
  H      -2.548981     -7.816665      3.045530
  H      -6.958715     -6.337247      2.198895
  H      -6.091496     -7.092447      3.544008
  H      -4.966663     -5.835457      0.985833
  H      -4.741487     -7.517368      1.544531
  H      -1.888708     -3.910515      0.535938
  H      -3.565689     -4.350195      0.177976
  H      -1.586905     -5.605702      2.137109
  H      -2.446476     -6.421603      0.801859
  C      -3.288895     -1.555251      0.322797
  C      -3.128484     -1.936053      1.797069
  C      -1.804028     -1.383871      2.404086
  C      -0.571325     -2.151725      2.017181
  C      -0.186627     -3.272019      2.769741
  C       0.919234     -4.037046      2.410982
  C       1.693090     -3.703355      1.290700
  C       2.902876     -4.535350      0.922077
  C       3.760583     -4.915939      2.109429
  C       4.288178     -3.922154      2.948186
  C       5.077565     -4.259633      4.047198
  C       5.353869     -5.600671      4.331046
  C       4.831509     -6.597094      3.505776
  C       4.039066     -6.255625      2.405086
  C       1.321581     -2.576593      0.547188
  C       0.205847     -1.813333      0.901971
  C      -7.830476     -5.353665      5.006551
  C      -7.136977     -4.408010      4.023792
  C      -8.096584     -3.901741      2.912905
  C      -9.110412     -2.922543      3.441014
  C     -10.409325     -3.316945      3.793068
  C     -11.315119     -2.406078      4.333712
  C     -10.957926     -1.065445      4.536527
  C     -11.942275     -0.087805      5.142184
  C     -12.267197     -0.414672      6.585148
  C     -13.528301     -0.900460      6.949789
  C     -13.814575     -1.221163      8.279920
  C     -12.839517     -1.057250      9.264860
  C     -11.576871     -0.570765      8.911939
  C     -11.294656     -0.255114      7.583187
  C      -9.665003     -0.666756      4.176923
  C      -8.757271     -1.581044      3.639634
  C      -3.546708     -5.823164      7.299679
  C      -2.917969     -4.723507      6.434949
  C      -1.534123     -4.239174      6.958492
  C      -0.387508     -5.216433      6.899446
  C      -0.287928     -6.299278      7.784017
  C       0.764330     -7.212457      7.684556
  C       1.759701     -7.070291      6.710874
  C       2.904656     -8.043870      6.615589
  C       4.246636     -7.528250      7.109324
  C       5.402149     -8.274390      6.828396
  C       6.657048     -7.839532      7.251034
  C       6.780292     -6.642954      7.966333
  C       5.637423     -5.898064      8.256504
  C       4.379705     -6.339378      7.832228
  C       1.683208     -5.965833      5.848530
  C       0.630048     -5.058607      5.946065
  H      -4.227571     -1.952397     -0.088145
  H      -2.456899     -1.922842     -0.292617
  H      -3.312924     -0.460636      0.229930
  H      -3.941165     -1.421300      2.337234
  H      -1.712056     -0.325360      2.113830
  H      -1.900607     -1.412181      3.501870
  H      -0.772507     -3.543185      3.651186
  H       1.208618     -4.893346      3.024126
  H       3.508054     -3.979790      0.187474
  H       2.572795     -5.455405      0.411013
  H       4.070958     -2.872261      2.737015
  H       5.480031     -3.473545      4.688800
  H       5.963536     -5.867810      5.194734
  H       5.039422     -7.646628      3.722510
  H       3.633344     -7.040804      1.761933
  H       1.923854     -2.283641     -0.316215
  H      -0.052853     -0.931632      0.310713
  H      -7.130350     -5.681937      5.788251
  H      -8.676328     -4.845618      5.489130
  H      -8.223800     -6.244660      4.495981
  H      -6.833465     -3.512904      4.590947
  H      -7.478349     -3.418335      2.140291
  H      -8.604058     -4.758509      2.443588
  H     -10.715654     -4.354421      3.638125
  H     -12.319134     -2.740798      4.604982
  H     -11.523406      0.928223      5.077022
  H     -12.873524     -0.088924      4.554792
  H     -14.297094     -1.022685      6.182975
  H     -14.804652     -1.595403      8.546500
  H     -13.062329     -1.302438     10.304529
  H     -10.811447     -0.433049      9.678083
  H     -10.305697      0.122607      7.311150
  H      -9.370502      0.377152      4.309923
  H      -7.759922     -1.239032      3.345507
  H      -4.557777     -6.052083      6.933648
  H      -2.960972     -6.751532      7.294935
  H      -3.622009     -5.488497      8.344229
  H      -3.570498     -3.840527      6.542575
  H      -1.261960     -3.337810      6.387387
  H      -1.694697     -3.920227      8.002092
  H      -1.031599     -6.428824      8.572817
  H       0.820407     -8.047136      8.387746
  H       3.033225     -8.351373      5.564182
  H       2.650587     -8.960470      7.173051
  H       5.313334     -9.206269      6.263787
  H       7.544230     -8.431079      7.017583
  H       7.762459     -6.296602      8.291780
  H       5.720531     -4.964426      8.816017
  H       3.494398     -5.741770      8.055950
  H       2.468816     -5.807967      5.104702
  H       0.599798     -4.199590      5.273019
  N      -4.631877     -2.257653      4.748434
  H      -5.097871     -2.405154      5.649979
  H      -5.266537     -1.670040      4.196992
  H      -3.805345     -1.683075      4.944592
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489200746341
  N      -3.294280     -3.377437      2.065779
  C      -2.822743     -4.272137      1.002004
  C      -2.534672     -5.642867      1.586982
  N      -3.602052     -6.022144      2.556823
  C      -4.846136     -6.472585      1.868543
  C      -6.038091     -6.284451      2.793654
  N      -5.914660     -4.984031      3.454483
  Mo     -4.116516     -4.210793      3.659872
  N      -2.955697     -5.071147      5.007498
  C      -2.254167     -6.293627      4.587238
  C      -3.105690     -7.015258      3.553370
  H      -2.075157     -6.969839      5.435516
  H      -1.258196     -6.055048      4.177327
  H      -3.984960     -7.455400      4.043023
  H      -2.549439     -7.818331      3.040611
  H      -6.960087     -6.347256      2.190824
  H      -6.092444     -7.103549      3.535004
  H      -4.967318     -5.834791      0.982807
  H      -4.738566     -7.518290      1.535453
  H      -1.889975     -3.900681      0.549482
  H      -3.565501     -4.340672      0.184905
  H      -1.590396     -5.601414      2.144598
  H      -2.443700     -6.413011      0.802765
  C      -3.290527     -1.545144      0.344446
  C      -3.134533     -1.933381      1.816930
  C      -1.811613     -1.385344      2.431051
  C      -0.577760     -2.150542      2.041813
  C      -0.195089     -3.277968      2.784914
  C       0.911767     -4.039363      2.421201
  C       1.688998     -3.694606      1.306210
  C       2.900331     -4.523195      0.931720
  C       3.758548     -4.910864      2.116993
  C       4.284280     -3.923311      2.964118
  C       5.073788     -4.268833      4.060724
  C       5.352280     -5.611729      4.333172
  C       4.832899     -6.602031      3.498569
  C       4.040377     -6.252592      2.400591
  C       1.319248     -2.561198      0.572494
  C       0.202210     -1.801786      0.931813
  C      -7.845482     -5.368390      4.992011
  C      -7.148930     -4.420467      4.013841
  C      -8.103938     -3.915395      2.898302
  C      -9.117626     -2.933718      3.421626
  C     -10.414878     -3.328138      3.779839
  C     -11.320326     -2.415813      4.318528
  C     -10.964392     -1.073711      4.513406
  C     -11.947137     -0.095213      5.120275
  C     -12.249112     -0.406569      6.571803
  C     -13.500751     -0.898766      6.959892
  C     -13.765863     -1.205992      8.297536
  C     -12.778906     -1.021871      9.266933
  C     -11.525656     -0.528668      8.890696
  C     -11.264533     -0.226554      7.554449
  C      -9.673440     -0.674732      4.146724
  C      -8.765991     -1.590480      3.611298
  C      -3.547486     -5.830453      7.306507
  C      -2.921940     -4.731801      6.438618
  C      -1.535747     -4.244934      6.954625
  C      -0.388249     -5.221573      6.899767
  C      -0.284256     -6.297623      7.792411
  C       0.769256     -7.209516      7.696316
  C       1.760161     -7.074158      6.716739
  C       2.904281     -8.050194      6.625489
  C       4.248984     -7.524939      7.099729
  C       5.410195     -8.251206      6.793885
  C       6.664522     -7.806794      7.209620
  C       6.780586     -6.620293      7.941767
  C       5.631787     -5.893251      8.255094
  C       4.375397     -6.344161      7.838421
  C       1.679354     -5.976661      5.846499
  C       0.626270     -5.069256      5.942558
  H      -4.228744     -1.938967     -0.070747
  H      -2.457529     -1.910947     -0.270844
  H      -3.312761     -0.450066      0.256927
  H      -3.948906     -1.421703      2.357652
  H      -1.717798     -0.324884      2.148513
  H      -1.911750     -1.421037      3.528303
  H      -0.782413     -3.558062      3.662673
  H       1.200832     -4.902681      3.024476
  H       3.503593     -3.961804      0.200123
  H       2.571493     -5.441222      0.416468
  H       4.065101     -2.872234      2.761108
  H       5.474789     -3.487541      4.709086
  H       5.960997     -5.885934      5.195474
  H       5.042958     -7.652840      3.706731
  H       3.637116     -7.032951      1.750104
  H       1.922585     -2.259752     -0.287210
  H      -0.055462     -0.915013      0.347695
  H      -7.149913     -5.692719      5.779395
  H      -8.697524     -4.863885      5.467588
  H      -8.230435     -6.261896      4.479434
  H      -6.850448     -3.524884      4.582843
  H      -7.482364     -3.434963      2.126567
  H      -8.611623     -4.772519      2.429804
  H     -10.720114     -4.366875      3.631415
  H     -12.322873     -2.750740      4.594976
  H     -11.536680      0.922873      5.036901
  H     -12.886730     -0.111059      4.546791
  H     -14.279001     -1.036981      6.205421
  H     -14.748864     -1.585509      8.582264
  H     -12.985160     -1.256508     10.312438
  H     -10.751015     -0.375114      9.644479
  H     -10.282520      0.156135      7.264666
  H      -9.380301      0.370365      4.273195
  H      -7.770101     -1.248626      3.311934
  H      -4.561795     -6.056365      6.947641
  H      -2.964252     -6.760356      7.294300
  H      -3.613785     -5.498109      8.352353
  H      -3.573206     -3.848077      6.547635
  H      -1.265632     -3.348790      6.374350
  H      -1.691830     -3.916329      7.995922
  H      -1.025631     -6.422727      8.584058
  H       0.828483     -8.039681      8.404591
  H       3.020806     -8.379710      5.579529
  H       2.654381     -8.955283      7.203686
  H       5.326830     -9.174723      6.214941
  H       7.556552     -8.382849      6.956751
  H       7.761807     -6.266731      8.262350
  H       5.710052     -4.966384      8.826443
  H       3.484862     -5.761066      8.079104
  H       2.460644     -5.824757      5.097231
  H       0.591622     -4.215493      5.263178
  N      -4.646960     -2.273013      4.764122
  H      -5.121413     -2.426345      5.660313
  H      -5.274604     -1.677888      4.212625
  H      -3.820058     -1.703220      4.972398
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489215850542
  N      -3.301115     -3.381154      2.063364
  C      -2.825288     -4.276497      1.002318
  C      -2.533524     -5.644903      1.590791
  N      -3.600342     -6.025397      2.560609
  C      -4.842669     -6.481151      1.873191
  C      -6.034651     -6.295614      2.798709
  N      -5.915539     -4.993357      3.456819
  Mo     -4.120312     -4.213009      3.659965
  N      -2.953845     -5.065052      5.008591
  C      -2.251377     -6.288223      4.591307
  C      -3.101901     -7.014474      3.559999
  H      -2.070382     -6.961902      5.441096
  H      -1.256025     -6.049757      4.179977
  H      -3.980233     -7.455048      4.050916
  H      -2.543818     -7.818033      3.049909
  H      -6.956842     -6.363055      2.196740
  H      -6.085359     -7.113368      3.541729
  H      -4.966765     -5.845182      0.986502
  H      -4.731616     -7.526993      1.541639
  H      -1.892866     -3.903357      0.550254
  H      -3.566504     -4.349192      0.184150
  H      -1.590057     -5.599069      2.149308
  H      -2.439163     -6.416583      0.808515
  C      -3.304356     -1.553870      0.336569
  C      -3.149558     -1.936646      1.810395
  C      -1.830828     -1.379401      2.425463
  C      -0.591673     -2.138260      2.040224
  C      -0.203274     -3.262249      2.785451
  C       0.908076     -4.017732      2.423252
  C       1.684939     -3.669695      1.308987
  C       2.901638     -4.491683      0.936211
  C       3.759842     -4.875063      2.122979
  C       4.280060     -3.885511      2.971047
  C       5.068691     -4.227938      4.069300
  C       5.351223     -5.569724      4.342736
  C       4.837305     -6.562179      3.507169
  C       4.046122     -6.215844      2.407294
  C       1.310422     -2.538673      0.574194
  C       0.188288     -1.785595      0.931430
  C      -7.845237     -5.378723      4.994715
  C      -7.152323     -4.431949      4.013048
  C      -8.109087     -3.935081      2.895135
  C      -9.123833     -2.952230      3.413783
  C     -10.418046     -3.348521      3.780911
  C     -11.324623     -2.435196      4.315970
  C     -10.972789     -1.090324      4.498496
  C     -11.955650     -0.111172      5.104073
  C     -12.236541     -0.405053      6.563570
  C     -13.478708     -0.903288      6.973910
  C     -13.724407     -1.195221      8.318634
  C     -12.727249     -0.989551      9.273151
  C     -11.483382     -0.490064      8.874731
  C     -11.241642     -0.203222      7.531447
  C      -9.685063     -0.689395      4.122418
  C      -8.776501     -1.606068      3.590397
  C      -3.542881     -5.812383      7.312239
  C      -2.915085     -4.719951      6.438632
  C      -1.525287     -4.235295      6.948647
  C      -0.379981     -5.214993      6.896156
  C      -0.278403     -6.290239      7.790463
  C       0.770409     -7.207170      7.692328
  C       1.758441     -7.078338      6.708571
  C       2.893183     -8.065511      6.611297
  C       4.240766     -7.558746      7.096257
  C       5.399180     -8.284514      6.780827
  C       6.654285     -7.854770      7.210575
  C       6.773265     -6.684289      7.966829
  C       5.626677     -5.957852      8.291035
  C       4.370140     -6.393472      7.860062
  C       1.682299     -5.980091      5.839514
  C       0.634288     -5.067082      5.938268
  H      -4.240353     -1.952581     -0.079006
  H      -2.468879     -1.918362     -0.276141
  H      -3.330655     -0.459188      0.245534
  H      -3.968379     -1.428194      2.347584
  H      -1.741698     -0.319214      2.140447
  H      -1.932613     -1.412457      3.522665
  H      -0.789522     -3.545497      3.663015
  H       1.202402     -4.879291      3.026383
  H       3.502303     -3.926256      0.205633
  H       2.578795     -5.411887      0.421149
  H       4.056401     -2.835460      2.767577
  H       5.465267     -3.445016      4.718419
  H       5.957627     -5.841920      5.207319
  H       5.050065     -7.612156      3.716749
  H       3.645765     -6.997900      1.757072
  H       1.912659     -2.233887     -0.285094
  H      -0.073997     -0.901162      0.345792
  H      -7.150010     -5.692938      5.786497
  H      -8.702708     -4.877607      5.464228
  H      -8.221608     -6.278383      4.486600
  H      -6.857492     -3.532830      4.578356
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  H      -8.616033     -4.795804      2.432440
  H     -10.720038     -4.389531      3.642126
  H     -12.324664     -2.771661      4.599574
  H     -11.554732      0.908943      5.001677
  H     -12.902453     -0.143128      4.543397
  H     -14.265043     -1.058555      6.231221
  H     -14.700296     -1.579745      8.620605
  H     -12.918290     -1.212248     10.324142
  H     -10.700887     -0.319558      9.616673
  H     -10.266662      0.184288      7.224795
  H      -9.395444      0.357809      4.239109
  H      -7.783281     -1.262988      3.283607
  H      -4.560998     -6.032096      6.960293
  H      -2.966142     -6.746286      7.296543
  H      -3.599918     -5.478758      8.358186
  H      -3.562105     -3.832961      6.545903
  H      -1.254144     -3.343798      6.361720
  H      -1.676677     -3.899303      7.988285
  H      -1.019186     -6.411585      8.583234
  H       0.826918     -8.037969      8.400066
  H       3.008171     -8.388274      5.563170
  H       2.631431     -8.972817      7.181021
  H       5.313845     -9.195070      6.181991
  H       7.544498     -8.429827      6.949201
  H       7.754844     -6.342261      8.298708
  H       5.707735     -5.043194      8.881377
  H       3.481128     -5.812284      8.110423
  H       2.462182     -5.832947      5.087897
  H       0.601817     -4.213619      5.258454
  N      -4.655302     -2.275774      4.761356
  H      -5.120488     -2.428739      5.662492
  H      -5.291270     -1.685106      4.214527
  H      -3.829685     -1.700778      4.960524
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489234278844
  N      -3.304461     -3.382125      2.079071
  C      -2.825124     -4.272606      1.015553
  C      -2.529696     -5.641838      1.600150
  N      -3.596640     -6.028799      2.567098
  C      -4.836888     -6.485281      1.876372
  C      -6.030696     -6.306202      2.800844
  N      -5.916365     -5.005500      3.463056
  Mo     -4.123286     -4.221595      3.671869
  N      -2.956387     -5.075530      5.019047
  C      -2.249677     -6.294927      4.598526
  C      -3.096611     -7.020036      3.563484
  H      -2.067801     -6.971195      5.446111
  H      -1.254400     -6.052277      4.189422
  H      -3.974195     -7.465142      4.051609
  H      -2.535498     -7.819910      3.050967
  H      -6.951829     -6.374469      2.197397
  H      -6.079877     -7.126375      3.541292
  H      -4.961401     -5.846282      0.991977
  H      -4.722737     -7.529625      1.541127
  H      -1.893457     -3.895392      0.565404
  H      -3.565553     -4.344974      0.196701
  H      -1.587292     -5.594750      2.160282
  H      -2.431732     -6.410699      0.815491
  C      -3.318714     -1.550956      0.356609
  C      -3.159576     -1.936234      1.829365
  C      -1.842061     -1.373658      2.443021
  C      -0.600379     -2.126857      2.055184
  C      -0.206628     -3.250259      2.798155
  C       0.906366     -4.001771      2.432690
  C       1.679890     -3.650047      1.317501
  C       2.897835     -4.467870      0.940341
  C       3.756018     -4.857756      2.124954
  C       4.273481     -3.873235      2.980521
  C       5.061705     -4.221876      4.077122
  C       5.346415     -5.565020      4.341459
  C       4.835039     -6.552597      3.498656
  C       4.044354     -6.199963      2.400382
  C       1.300729     -2.518675      0.585403
  C       0.176729     -1.769794      0.945691
  C      -7.849234     -5.394487      4.996313
  C      -7.156461     -4.447231      4.014903
  C      -8.111766     -3.955731      2.893081
  C      -9.126316     -2.969357      3.405515
  C     -10.419737     -3.363410      3.777828
  C     -11.326356     -2.446101      4.306034
  C     -10.975507     -1.099345      4.475805
  C     -11.958451     -0.115524      5.073563
  C     -12.228873     -0.389616      6.538904
  C     -13.465528     -0.889463      6.963722
  C     -13.701816     -1.163061      8.313974
  C     -12.700623     -0.937199      9.259640
  C     -11.462217     -0.435864      8.846736
  C     -11.229869     -0.167332      7.498001
  C      -9.688583     -0.700722      4.094454
  C      -8.779831     -1.621382      3.569729
  C      -3.542533     -5.831133      7.320456
  C      -2.917967     -4.734386      6.450324
  C      -1.529305     -4.248458      6.961270
  C      -0.381821     -5.225574      6.906753
  C      -0.279485     -6.304987      7.795883
  C       0.771041     -7.219770      7.694226
  C       1.760160     -7.084253      6.712455
  C       2.894946     -8.070658      6.609658
  C       4.246265     -7.564312      7.085709
  C       5.402310     -8.286519      6.754070
  C       6.661468     -7.857282      7.172353
  C       6.787066     -6.691005      7.933779
  C       5.642984     -5.968368      8.274909
  C       4.382482     -6.403086      7.854825
  C       1.683332     -5.981678      5.849097
  C       0.633430     -5.071378      5.950903
  H      -4.253570     -1.953130     -0.058263
  H      -2.482690     -1.910206     -0.258397
  H      -3.350177     -0.456204      0.267940
  H      -3.979691     -1.432688      2.369040
  H      -1.757995     -0.312946      2.158530
  H      -1.942123     -1.407725      3.540348
  H      -0.790405     -3.536977      3.676231
  H       1.204230     -4.862843      3.034771
  H       3.498216     -3.896590      0.214014
  H       2.576990     -5.384981      0.418583
  H       4.048240     -2.822080      2.784622
  H       5.456082     -3.442805      4.732173
  H       5.952172     -5.841830      5.205023
  H       5.049368     -7.603634      3.701118
  H       3.645635     -6.978130      1.744485
  H       1.900600     -2.210435     -0.274313
  H      -0.089346     -0.885200      0.362022
  H      -7.156287     -5.702478      5.792535
  H      -8.711694     -4.896670      5.460128
  H      -8.218062     -6.297671      4.489000
  H      -6.866402     -3.545996      4.579371
  H      -7.490540     -3.483324      2.116175
  H      -8.618887     -4.818448      2.434319
  H     -10.721307     -4.405690      3.647899
  H     -12.325934     -2.780771      4.593385
  H     -11.562635      0.904703      4.953941
  H     -12.908724     -0.159810      4.519673
  H     -14.255232     -1.060463      6.228084
  H     -14.673592     -1.549048      8.627125
  H     -12.884368     -1.145462     10.314881
  H     -10.676644     -0.249370      9.581550
  H     -10.259093      0.221912      7.180423
  H      -9.399883      0.347830      4.200874
  H      -7.787497     -1.280262      3.258019
  H      -4.560999     -6.050779      6.969536
  H      -2.964516     -6.764203      7.300509
  H      -3.598210     -5.501704      8.367833
  H      -3.567365     -3.849561      6.560905
  H      -1.260006     -3.355245      6.375968
  H      -1.681150     -3.914876      8.001635
  H      -1.021475     -6.432005      8.586697
  H       0.827823     -8.054467      8.397325
  H       3.003063     -8.395373      5.561347
  H       2.636497     -8.976955      7.182513
  H       5.311696     -9.193573      6.150625
  H       7.549474     -8.429622      6.897843
  H       7.771675     -6.349405      8.257030
  H       5.729282     -5.057048      8.869669
  H       3.495733     -5.824382      8.118042
  H       2.464036     -5.829147      5.099276
  H       0.600680     -4.214597      5.275462
  N      -4.665551     -2.290590      4.780244
  H      -5.132327     -2.448986      5.679610
  H      -5.301839     -1.699194      4.234595
  H      -3.841855     -1.714471      4.983931
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489249979247
  N      -3.312813     -3.381987      2.089103
  C      -2.824228     -4.267233      1.025722
  C      -2.520455     -5.634646      1.610212
  N      -3.587771     -6.030201      2.573036
  C      -4.823008     -6.493118      1.877717
  C      -6.020502     -6.324306      2.799348
  N      -5.917208     -5.023826      3.464055
  Mo     -4.129990     -4.228322      3.679113
  N      -2.959922     -5.076007      5.027985
  C      -2.245398     -6.290743      4.608105
  C      -3.084854     -7.019542      3.569655
  H      -2.061955     -6.967285      5.455287
  H      -1.250171     -6.042274      4.202231
  H      -3.961228     -7.470547      4.054532
  H      -2.517457     -7.815382      3.057813
  H      -6.939562     -6.398061      2.193481
  H      -6.065529     -7.146078      3.538282
  H      -4.949451     -5.852493      0.994823
  H      -4.701167     -7.535829      1.540034
  H      -1.893819     -3.883317      0.578584
  H      -3.561736     -4.343972      0.204683
  H      -1.580493     -5.580519      2.173777
  H      -2.413865     -6.402182      0.825326
  C      -3.337696     -1.548807      0.369132
  C      -3.178549     -1.934637      1.841765
  C      -1.866120     -1.362590      2.458181
  C      -0.618696     -2.107617      2.073247
  C      -0.218605     -3.228133      2.816928
  C       0.899750     -3.972575      2.453014
  C       1.672057     -3.617012      1.338532
  C       2.894292     -4.427711      0.960599
  C       3.750095     -4.823989      2.144609
  C       4.263117     -3.844721      3.008797
  C       5.050230     -4.199595      4.104227
  C       5.338575     -5.543885      4.358519
  C       4.831472     -6.526358      3.507283
  C       4.041649     -6.167455      2.410425
  C       1.286576     -2.488054      0.605625
  C       0.157740     -1.745930      0.964599
  C      -7.850231     -5.424339      4.993801
  C      -7.163489     -4.474408      4.010692
  C      -8.120589     -3.995536      2.884508
  C      -9.136230     -3.006067      3.388792
  C     -10.425653     -3.400147      3.774757
  C     -11.332933     -2.479092      4.295359
  C     -10.986920     -1.128588      4.443136
  C     -11.969713     -0.140820      5.034373
  C     -12.205080     -0.378222      6.512261
  C     -13.424127     -0.886493      6.976304
  C     -13.628234     -1.126615      8.338101
  C     -12.612038     -0.858326      9.256257
  C     -11.391110     -0.348003      8.804100
  C     -11.190856     -0.112919      7.443972
  C      -9.704257     -0.729941      4.047519
  C      -8.794636     -1.654286      3.530891
  C      -3.544025     -5.831272      7.329170
  C      -2.920556     -4.733995      6.459270
  C      -1.531893     -4.248385      6.969417
  C      -0.384748     -5.226007      6.915470
  C      -0.287567     -6.311150      7.798119
  C       0.760446     -7.228522      7.692767
  C       1.752484     -7.089430      6.714443
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  C       5.389072     -8.301521      6.702468
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  C       5.656363     -6.021612      8.275254
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  C       1.682334     -5.979793      5.859661
  C       0.634287     -5.067765      5.964285
  H      -4.269015     -1.956816     -0.048066
  H      -2.498094     -1.901485     -0.244793
  H      -3.376384     -0.454175      0.281658
  H      -4.003415     -1.438085      2.380514
  H      -1.788631     -0.301615      2.172858
  H      -1.968219     -1.396118      3.555371
  H      -0.801040     -3.518805      3.694575
  H       1.201739     -4.831272      3.056450
  H       3.495476     -3.848363      0.241282
  H       2.579073     -5.341573      0.429778
  H       4.035660     -2.792537      2.821094
  H       5.441027     -3.424433      4.766017
  H       5.943678     -5.825363      5.221048
  H       5.048697     -7.578255      3.701790
  H       3.646251     -6.941541      1.747693
  H       1.885416     -2.175893     -0.253388
  H      -0.113070     -0.863033      0.380549
  H      -7.158977     -5.716900      5.797279
  H      -8.723156     -4.935928      5.447938
  H      -8.201949     -6.336097      4.489759
  H      -6.883143     -3.568426      4.572443
  H      -7.500962     -3.528951      2.102869
  H      -8.626786     -4.863194      2.434140
  H     -10.723783     -4.445286      3.660855
  H     -12.329455     -2.813691      4.593227
  H     -11.590294      0.880723      4.878384
  H     -12.930955     -0.213019      4.502930
  H     -14.225807     -1.090841      6.262429
  H     -14.586754     -1.519739      8.681742
  H     -12.770716     -1.040343     10.320380
  H     -10.594093     -0.127972      9.516997
  H     -10.233547      0.283840      7.096309
  H      -9.419855      0.321447      4.135976
  H      -7.805940     -1.313676      3.207371
  H      -4.564848     -6.047140      6.982845
  H      -2.968814     -6.766045      7.304192
  H      -3.593663     -5.504798      8.377829
  H      -3.570226     -3.849545      6.570470
  H      -1.262263     -3.355827      6.383146
  H      -1.683331     -3.913876      8.009566
  H      -1.032455     -6.441616      8.585654
  H       0.812838     -8.068494      8.389893
  H       2.978889     -8.405976      5.553400
  H       2.619586     -8.988038      7.175657
  H       5.287736     -9.193413      6.078422
  H       7.538026     -8.449325      6.807270
  H       7.784243     -6.402683      8.213175
  H       5.753363     -5.125220      8.890691
  H       3.507065     -5.872192      8.156458
  H       2.466286     -5.823478      5.113900
  H       0.606235     -4.206175      5.294751
  N      -4.689770     -2.304197      4.789703
  H      -5.154457     -2.468257      5.689147
  H      -5.331756     -1.717607      4.245514
  H      -3.871159     -1.721054      4.993958
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489257815517
  N      -3.316929     -3.380461      2.092519
  C      -2.823191     -4.262342      1.028861
  C      -2.515500     -5.629211      1.612610
  N      -3.583855     -6.029814      2.572205
  C      -4.816031     -6.495765      1.873524
  C      -6.015779     -6.332840      2.793263
  N      -5.918795     -5.032623      3.459616
  Mo     -4.134690     -4.231473      3.679719
  N      -2.963906     -5.076486      5.029875
  C      -2.245394     -6.288816      4.609962
  C      -3.080356     -7.018731      3.568805
  H      -2.061853     -6.966025      5.456629
  H      -1.249926     -6.037389      4.206472
  H      -3.956589     -7.472852      4.051039
  H      -2.509452     -7.812326      3.057390
  H      -6.933603     -6.409536      2.185937
  H      -6.058647     -7.155656      3.531153
  H      -4.943046     -5.853794      0.991692
  H      -4.689927     -7.537396      1.534081
  H      -1.893305     -3.874723      0.583784
  H      -3.558904     -4.340853      0.206372
  H      -1.577326     -5.571557      2.178864
  H      -2.403663     -6.395563      0.827296
  C      -3.345935     -1.544189      0.375991
  C      -3.187177     -1.932337      1.848075
  C      -1.877310     -1.357003      2.466923
  C      -0.627172     -2.097592      2.082236
  C      -0.222451     -3.216399      2.825987
  C       0.898844     -3.956474      2.461862
  C       1.669224     -3.598416      1.346942
  C       2.893709     -4.404789      0.967229
  C       3.746406     -4.810167      2.150155
  C       4.258300     -3.837566      3.022543
  C       5.042871     -4.200974      4.116996
  C       5.329997     -5.547266      4.361907
  C       4.824171     -6.523117      3.502357
  C       4.036611     -6.155677      2.406727
  C       1.278864     -2.471219      0.613754
  C       0.147536     -1.733300      0.973116
  C      -7.850113     -5.441357      4.988972
  C      -7.168314     -4.489096      4.004686
  C      -8.127668     -4.016711      2.877525
  C      -9.143020     -3.025515      3.379040
  C     -10.430318     -3.418967      3.772685
  C     -11.336683     -2.495869      4.291373
  C     -10.991753     -1.144103      4.429560
  C     -11.972679     -0.154357      5.020472
  C     -12.187544     -0.374612      6.504204
  C     -13.396316     -0.887216      6.989936
  C     -13.581299     -1.111846      8.357091
  C     -12.555981     -0.823484      9.258904
  C     -11.345292     -0.308522      8.785018
  C     -11.164135     -0.088868      7.419617
  C      -9.711408     -0.746104      4.025835
  C      -8.802719     -1.672368      3.511116
  C      -3.548284     -5.832663      7.330354
  C      -2.924690     -4.734678      6.461272
  C      -1.536504     -4.248106      6.972064
  C      -0.388551     -5.224935      6.919133
  C      -0.291991     -6.311096      7.800587
  C       0.755742     -7.228666      7.694668
  C       1.748442     -7.088680      6.717157
  C       2.874505     -8.083598      6.602620
  C       4.234783     -7.593611      7.069226
  C       5.382058     -8.310504      6.698368
  C       6.650312     -7.896254      7.104183
  C       6.793952     -6.750819      7.893138
  C       5.658599     -6.033620      8.273612
  C       4.389227     -6.452759      7.865031
  C       1.679801     -5.977118      5.864583
  C       0.631966     -5.064803      5.969853
  H      -4.275354     -1.954451     -0.043219
  H      -2.504344     -1.892731     -0.237622
  H      -3.388174     -0.449518      0.290626
  H      -4.014305     -1.439635      2.386897
  H      -1.802946     -0.295498      2.182695
  H      -1.980443     -1.391923      3.563970
  H      -0.802721     -3.509126      3.704382
  H       1.204103     -4.813854      3.065503
  H       3.496851     -3.819091      0.254690
  H       2.581068     -5.314360      0.427478
  H       4.032047     -2.783836      2.842210
  H       5.432601     -3.430960      4.785394
  H       5.933384     -5.835285      5.223477
  H       5.040584     -7.576492      3.689397
  H       3.642102     -6.924608      1.737497
  H       1.876205     -2.156784     -0.245472
  H      -0.126800     -0.851444      0.389137
  H      -7.158853     -5.725252      5.795521
  H      -8.728619     -4.959030      5.438869
  H      -8.192207     -6.357730      4.486697
  H      -6.893219     -3.580581      4.564894
  H      -7.509696     -3.553036      2.092871
  H      -8.634216     -4.886608      2.431902
  H     -10.727621     -4.465104      3.666071
  H     -12.331552     -2.829823      4.595408
  H     -11.601188      0.867260      4.846791
  H     -12.940106     -0.238563      4.502220
  H     -14.205074     -1.107462      6.288889
  H     -14.532031     -1.508678      8.717681
  H     -12.699733     -0.993409     10.327140
  H     -10.541391     -0.072526      9.484969
  H     -10.214881      0.311980      7.055044
  H      -9.428257      0.306264      4.106245
  H      -7.815829     -1.332665      3.181249
  H      -4.569999     -6.046505      6.985437
  H      -2.974556     -6.768237      7.302860
  H      -3.595745     -5.508056      8.379728
  H      -3.574934     -3.850676      6.572491
  H      -1.267022     -3.355565      6.385736
  H      -1.688829     -3.913226      8.011975
  H      -1.037278     -6.442367      8.587529
  H       0.807325     -8.069720      8.390555
  H       2.970910     -8.404300      5.551986
  H       2.611886     -8.990424      7.172880
  H       5.276951     -9.201500      6.073687
  H       7.530719     -8.464711      6.798858
  H       7.785323     -6.420428      8.207217
  H       5.759304     -5.138446      8.890221
  H       3.509534     -5.877778      8.159145
  H       2.464333     -5.819929      5.119647
  H       0.604693     -4.202182      5.301522
  N      -4.703457     -2.311862      4.792890
  H      -5.169917     -2.479688      5.690728
  H      -5.345586     -1.725265      4.248884
  H      -3.886759     -1.727333      5.000852
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489265945920
  N      -3.321223     -3.376796      2.088688
  C      -2.820334     -4.255740      1.026107
  C      -2.507794     -5.621109      1.610853
  N      -3.578213     -6.026984      2.565953
  C      -4.805900     -6.497931      1.862690
  C      -6.009129     -6.341485      2.778973
  N      -5.920725     -5.040980      3.446153
  Mo     -4.140856     -4.232037      3.672642
  N      -2.969855     -5.071366      5.026367
  C      -2.246079     -6.281335      4.608530
  C      -3.074574     -7.013925      3.564293
  H      -2.063499     -6.958208      5.455716
  H      -1.249885     -6.026763      4.208701
  H      -3.950989     -7.471331      4.043106
  H      -2.498805     -7.805414      3.055064
  H      -6.925059     -6.422570      2.169367
  H      -6.049782     -7.164888      3.516324
  H      -4.933060     -5.855409      0.981275
  H      -4.673900     -7.538557      1.522446
  H      -1.891143     -3.863857      0.583309
  H      -3.553480     -4.337844      0.201627
  H      -1.572552     -5.557755      2.181379
  H      -2.388342     -6.387029      0.826273
  C      -3.351710     -1.538081      0.375023
  C      -3.195934     -1.928044      1.846951
  C      -1.890185     -1.349066      2.470889
  C      -0.636387     -2.084922      2.089010
  C      -0.227195     -3.200516      2.835163
  C       0.897680     -3.936377      2.473062
  C       1.666780     -3.577502      1.357537
  C       2.893425     -4.380640      0.977778
  C       3.741061     -4.796297      2.160439
  C       4.256981     -3.830313      3.037904
  C       5.037821     -4.202836      4.131928
  C       5.317100     -5.551771      4.371384
  C       4.807077     -6.521017      3.506842
  C       4.023318     -6.144440      2.411606
  C       1.271618     -2.453603      0.621750
  C       0.137365     -1.719681      0.979394
  C      -7.846862     -5.462620      4.977938
  C      -7.174085     -4.506450      3.991290
  C      -8.138730     -4.042894      2.864890
  C      -9.153736     -3.050918      3.365695
  C     -10.437578     -3.444726      3.770047
  C     -11.342092     -2.520430      4.290037
  C     -10.998498     -1.167453      4.419121
  C     -11.975595     -0.177113      5.015223
  C     -12.156957     -0.377873      6.506297
  C     -13.348607     -0.898571      7.024665
  C     -13.501904     -1.105621      8.398502
  C     -12.461581     -0.791295      9.274167
  C     -11.267942     -0.267888      8.767538
  C     -11.118406     -0.065749      7.395593
  C      -9.722003     -0.769041      4.003719
  C      -8.815261     -1.696309      3.487589
  C      -3.559157     -5.826020      7.325577
  C      -2.932526     -4.728620      6.457461
  C      -1.545050     -4.242548      6.971042
  C      -0.397460     -5.219930      6.920044
  C      -0.304661     -6.307972      7.799499
  C       0.741718     -7.227067      7.694356
  C       1.737007     -7.086943      6.719583
  C       2.860790     -8.084400      6.604290
  C       4.221628     -7.599503      7.073445
  C       5.367226     -8.319907      6.703780
  C       6.636057     -7.910706      7.112757
  C       6.782013     -6.766751      7.903632
  C       5.648278     -6.046127      8.282531
  C       4.378235     -6.460538      7.871084
  C       1.672682     -5.972889      5.869585
  C       0.626189     -5.058805      5.974259
  H      -4.277901     -1.951667     -0.047986
  H      -2.506463     -1.881752     -0.236354
  H      -3.398494     -0.443451      0.291368
  H      -4.026527     -1.439296      2.384119
  H      -1.818814     -0.286919      2.188157
  H      -1.996491     -1.385851      3.567549
  H      -0.806099     -3.494288      3.714123
  H       1.205775     -4.791753      3.078041
  H       3.500231     -3.789506      0.272855
  H       2.582715     -5.285236      0.428461
  H       4.037273     -2.774533      2.861513
  H       5.430865     -3.437929      4.804255
  H       5.917993     -5.846853      5.232289
  H       5.017446     -7.576371      3.689634
  H       3.625798     -6.908265      1.738331
  H       1.867937     -2.138518     -0.237959
  H      -0.140436     -0.840009      0.393767
  H      -7.153512     -5.736106      5.786247
  H      -8.731276     -4.988607      5.425178
  H      -8.177933     -6.384287      4.477997
  H      -6.905756     -3.594545      4.549194
  H      -7.524784     -3.581750      2.075608
  H      -8.645677     -4.915805      2.425653
  H     -10.733701     -4.491916      3.670836
  H     -12.334227     -2.854349      4.602895
  H     -11.616173      0.844835      4.819385
  H     -12.952599     -0.276134      4.518077
  H     -14.168842     -1.139262      6.343998
  H     -14.439651     -1.509117      8.784775
  H     -12.580639     -0.947540     10.347522
  H     -10.452763     -0.011279      9.446898
  H     -10.182709      0.342411      7.005097
  H      -9.440578      0.284376      4.075983
  H      -7.831332     -1.356880      3.148761
  H      -4.581462     -6.036524      6.980404
  H      -2.988242     -6.763243      7.296761
  H      -3.605708     -5.502696      8.375415
  H      -3.582268     -3.844020      6.566915
  H      -1.273917     -3.349676      6.386092
  H      -1.699866     -3.908126      8.010739
  H      -1.051812     -6.439604      8.584557
  H       0.790101     -8.069563      8.388748
  H       2.958292     -8.400933      5.552434
  H       2.594949     -8.992767      7.170493
  H       5.260231     -9.210046      6.078232
  H       7.515064     -8.481856      6.808439
  H       7.773791     -6.439833      8.219994
  H       5.750760     -5.152187      8.900634
  H       3.499913     -5.882803      8.164254
  H       2.459235     -5.815589      5.126899
  H       0.601836     -4.194828      5.307505
  N      -4.721792     -2.316693      4.786230
  H      -5.191742     -2.488206      5.681554
  H      -5.363106     -1.730265      4.241099
  H      -3.907450     -1.730676      4.999285
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489269465206
  N      -3.319920     -3.374433      2.083840
  C      -2.817410     -4.253792      1.022370
  C      -2.504715     -5.618555      1.608455
  N      -3.576525     -6.024490      2.561990
  C      -4.802869     -6.496647      1.857132
  C      -6.007452     -6.340432      2.771638
  N      -5.920870     -5.039538      3.438301
  Mo     -4.141717     -4.229423      3.666846
  N      -2.972080     -5.066726      5.022932
  C      -2.247293     -6.276858      4.606855
  C      -3.073889     -7.010437      3.561842
  H      -2.066037     -6.953078      5.454816
  H      -1.250540     -6.022244      4.208504
  H      -3.950856     -7.467955      4.039554
  H      -2.496901     -7.802057      3.054173
  H      -6.922630     -6.422413      2.160983
  H      -6.048578     -7.163527      3.509311
  H      -4.929095     -5.854669      0.975185
  H      -4.669662     -7.537347      1.517640
  H      -1.888146     -3.861638      0.580001
  H      -3.549786     -4.337060      0.197288
  H      -1.570701     -5.553673      2.180793
  H      -2.383107     -6.385050      0.824800
  C      -3.347821     -1.535836      0.370118
  C      -3.193857     -1.925789      1.842228
  C      -1.888908     -1.347346      2.468187
  C      -0.634640     -2.082978      2.087366
  C      -0.225462     -3.197927      2.834475
  C       0.899786     -3.933811      2.473357
  C       1.669039     -3.575577      1.357676
  C       2.895524     -4.379276      0.978156
  C       3.741095     -4.798490      2.160919
  C       4.262704     -3.834144      3.036882
  C       5.042156     -4.209448      4.130909
  C       5.314297     -5.559583      4.371920
  C       4.798347     -6.527182      3.509020
  C       4.016003     -6.147813      2.413719
  C       1.273884     -2.452276      0.620993
  C       0.139451     -1.718345      0.977764
  C      -7.843575     -5.465070      4.973149
  C      -7.174698     -4.507718      3.985019
  C      -8.142369     -4.046742      2.860193
  C      -9.157449     -3.055788      3.362949
  C     -10.440199     -3.450710      3.769489
  C     -11.344194     -2.527311      4.292045
  C     -11.001014     -1.174316      4.421861
  C     -11.976909     -0.185334      5.022200
  C     -12.148080     -0.384479      6.514724
  C     -13.333778     -0.910323      7.041422
  C     -13.477142     -1.116096      8.416526
  C     -12.432731     -0.795290      9.284987
  C     -11.245010     -0.266702      8.769986
  C     -11.105348     -0.065862      7.396816
  C      -9.725676     -0.774716      4.003937
  C      -8.819562     -1.701013      3.485062
  C      -3.566421     -5.820178      7.321230
  C      -2.937229     -4.723444      6.453876
  C      -1.550489     -4.237881      6.970279
  C      -0.403050     -5.215396      6.919994
  C      -0.311814     -6.304048      7.798817
  C       0.734012     -7.223798      7.694127
  C       1.730202     -7.083860      6.720296
  C       2.853861     -8.081572      6.605854
  C       4.213772     -7.597139      7.078160
  C       5.359592     -8.321281      6.716269
  C       6.627363     -7.912683      7.128941
  C       6.772097     -6.765504      7.915568
  C       5.638184     -6.041233      8.286569
  C       4.369044     -6.455231      7.871654
  C       1.667387     -5.969209      5.870886
  C       0.621572     -5.054326      5.975225
  H      -4.273280     -1.949852     -0.054050
  H      -2.501617     -1.879225     -0.240090
  H      -3.394957     -0.441230      0.286339
  H      -4.024980     -1.436795      2.378384
  H      -1.817233     -0.284891      2.186651
  H      -1.996629     -1.385383      3.564653
  H      -0.804854     -3.491419      3.713220
  H       1.207890     -4.788930      3.078688
  H       3.504087     -3.787515      0.275299
  H       2.584116     -5.282111      0.426290
  H       4.048734     -2.777456      2.858863
  H       5.439970     -3.445821      4.801882
  H       5.914376     -5.856876      5.232612
  H       5.003123     -7.583436      3.693109
  H       3.614196     -6.910384      1.741576
  H       1.870441     -2.137910     -0.238823
  H      -0.138295     -0.839071      0.391519
  H      -7.147955     -5.737044      5.780014
  H      -8.728008     -4.992729      5.422152
  H      -8.173919     -6.387425      4.474004
  H      -6.907691     -3.594786      4.541865
  H      -7.530839     -3.585317      2.069200
  H      -8.649253     -4.920584      2.422742
  H     -10.735930     -4.497980      3.670013
  H     -12.335558     -2.861896      4.606627
  H     -11.620925      0.837156      4.822926
  H     -12.956613     -0.287119      4.531066
  H     -14.157060     -1.155982      6.366241
  H     -14.410375     -1.523604      8.809459
  H     -12.544111     -0.950549     10.359312
  H     -10.426805     -0.005041      9.443756
  H     -10.174383      0.346422      6.999396
  H      -9.444819      0.278846      4.076273
  H      -7.836597     -1.360848      3.144184
  H      -4.588068     -6.030039      6.973713
  H      -2.996138     -6.757813      7.293673
  H      -3.615088     -5.496553      8.370861
  H      -3.586555     -3.838316      6.561728
  H      -1.278280     -3.344238      6.387061
  H      -1.707365     -3.904749      8.010071
  H      -1.059822     -6.435819      8.583034
  H       0.781014     -8.066746      8.388070
  H       2.953655     -8.396295      5.553626
  H       2.586837     -8.990785      7.170050
  H       5.253646     -9.213849      6.094018
  H       7.506670     -8.486609      6.830779
  H       7.763149     -6.439033      8.234638
  H       5.739616     -5.144814      8.901239
  H       3.490597     -5.874642      8.158645
  H       2.454598     -5.812280      5.128846
  H       0.598136     -4.190070      5.308776
  N      -4.724614     -2.313912      4.779129
  H      -5.197198     -2.485499      5.673044
  H      -5.363811     -1.726462      4.232629
  H      -3.910163     -1.728949      4.994650
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655517-UVne/orca E -6458.489271235880
  N      -3.319115     -3.372849      2.080151
  C      -2.814949     -4.252220      1.019451
  C      -2.502092     -5.616621      1.606275
  N      -3.575137     -6.023083      2.558185
  C      -4.800258     -6.496009      1.851681
  C      -6.006113     -6.340384      2.764584
  N      -5.921090     -5.039538      3.431506
  Mo     -4.142608     -4.228358      3.662054
  N      -2.974027     -5.064296      5.019775
  C      -2.248409     -6.274507      4.604923
  C      -3.073342     -7.008594      3.558937
  H      -2.068364     -6.950407      5.453368
  H      -1.251164     -6.019750      4.208001
  H      -3.950719     -7.466538      4.035493
  H      -2.495222     -7.800049      3.052280
  H      -6.920513     -6.422697      2.152769
  H      -6.047862     -7.163600      3.502096
  H      -4.925609     -5.854210      0.969486
  H      -4.665972     -7.536650      1.512473
  H      -1.885600     -3.859574      0.577729
  H      -3.546531     -4.336263      0.193724
  H      -1.569272     -5.550536      2.180378
  H      -2.378403     -6.383333      0.823176
  C      -3.345487     -1.534469      0.366343
  C      -3.193216     -1.924141      1.838670
  C      -1.889454     -1.345288      2.466727
  C      -0.634213     -2.079933      2.087269
  C      -0.225143     -3.194508      2.834907
  C       0.900551     -3.930221      2.474655
  C       1.670267     -3.571952      1.359278
  C       2.896869     -4.375805      0.979909
  C       3.741127     -4.796670      2.162957
  C       4.267875     -3.832737      3.036311
  C       5.046112     -4.209135      4.130804
  C       5.311831     -5.560013      4.374902
  C       4.790561     -6.527191      3.514714
  C       4.009475     -6.146720      2.418880
  C       1.275524     -2.448631      0.622411
  C       0.140647     -1.715020      0.978295
  C      -7.840625     -5.468356      4.969411
  C      -7.175305     -4.510162      3.979693
  C      -8.145885     -4.052069      2.856158
  C      -9.161087     -3.061966      3.360415
  C     -10.442696     -3.457948      3.769285
  C     -11.346511     -2.535222      4.293408
  C     -11.004245     -1.181973      4.422570
  C     -11.979497     -0.193955      5.025593
  C     -12.139414     -0.388398      6.520033
  C     -13.317746     -0.920692      7.056654
  C     -13.450271     -1.122373      8.433443
  C     -12.402307     -0.790914      9.293589
  C     -11.221916     -0.255770      8.768642
  C     -11.093011     -0.059047      7.393834
  C      -9.730062     -0.781225      4.002034
  C      -8.824164     -1.706819      3.481607
  C      -3.572810     -5.817236      7.317145
  C      -2.941521     -4.720936      6.450713
  C      -1.555372     -4.235985      6.969538
  C      -0.408173     -5.213764      6.920363
  C      -0.318646     -6.302768      7.798897
  C       0.726653     -7.223236      7.694903
  C       1.723910     -7.083602      6.722162
  C       2.847175     -8.081924      6.609021
  C       4.207036     -7.597199      7.081650
  C       5.352930     -8.322061      6.721315
  C       6.620331     -7.913870      7.135358
  C       6.764688     -6.766374      7.921692
  C       5.630812     -6.041389      8.291062
  C       4.361894     -6.455034      7.874854
  C       1.662756     -5.968641      5.873072
  C       0.617485     -5.053150      5.976593
  H      -4.270073     -1.949404     -0.058835
  H      -2.498265     -1.877400     -0.242697
  H      -3.393402     -0.439925      0.282237
  H      -4.025170     -1.435349      2.373723
  H      -1.818012     -0.282501      2.186398
  H      -1.998866     -1.384557      3.562982
  H      -0.805408     -3.488175      3.713050
  H       1.208723     -4.785229      3.080110
  H       3.506244     -3.783426      0.278321
  H       2.585270     -5.277717      0.426653
  H       4.058921     -2.775503      2.855556
  H       5.448198     -3.445827      4.799580
  H       5.911033     -5.858285      5.235858
  H       4.990258     -7.583992      3.701358
  H       3.603764     -6.908972      1.748729
  H       1.872533     -2.134417     -0.237150
  H      -0.136966     -0.835912      0.391737
  H      -7.142773     -5.739236      5.774727
  H      -8.724716     -4.997168      5.420321
  H      -8.170901     -6.391219      4.471183
  H      -6.909561     -3.596153      4.535382
  H      -7.536759     -3.590800      2.063226
  H      -8.652602     -4.927103      2.420922
  H     -10.737748     -4.505465      3.670409
  H     -12.337135     -2.870472      4.609629
  H     -11.628219      0.829007      4.820542
  H     -12.962097     -0.300928      4.541533
  H     -14.143764     -1.174504      6.387860
  H     -14.377918     -1.534937      8.834252
  H     -12.505361     -0.942920     10.369211
  H     -10.401124      0.014238      9.435943
  H     -10.167819      0.358377      6.988364
  H      -9.450095      0.272634      4.073430
  H      -7.842282     -1.365916      3.138365
  H      -4.593846     -6.026573      6.967485
  H      -3.002979     -6.755186      7.290387
  H      -3.623344     -5.493627      8.366661
  H      -3.590424     -3.835366      6.557483
  H      -1.282099     -3.342016      6.387317
  H      -1.713969     -3.903487      8.009261
  H      -1.067713     -6.434524      8.582123
  H       0.772145     -8.066587      8.388453
  H       2.947307     -8.398230      5.557289
  H       2.579591     -8.990265      7.174341
  H       5.247357     -9.214595      6.098950
  H       7.499828     -8.488151      6.838443
  H       7.755569     -6.440425      8.241839
  H       5.731888     -5.144676      8.905357
  H       3.483440     -5.873900      8.160457
  H       2.450831     -5.812152      5.131859
  H       0.594966     -4.188812      5.310232
  N      -4.726990     -2.313138      4.774144
  H      -5.201927     -2.485170      5.666714
  H      -5.364257     -1.724515      4.226665
  H      -3.912414     -1.729259      4.992085
