125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.837337971830
  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      -5.269900     -2.079489      4.906873
  H      -3.825727     -2.260679      5.711827
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.865147490351
  N      -3.475401     -3.501313      2.181366
  C      -3.035906     -4.357393      1.081614
  C      -2.676279     -5.739557      1.612841
  N      -3.634581     -6.141326      2.663736
  C      -4.919709     -6.593328      2.084506
  C      -6.033414     -6.409325      3.109658
  N      -5.871998     -5.113541      3.766709
  Mo     -4.049945     -4.401108      3.833417
  N      -2.806390     -5.259393      5.103311
  C      -2.127127     -6.444792      4.574831
  C      -3.051249     -7.145479      3.580061
  H      -1.864291     -7.164216      5.362662
  H      -1.177713     -6.175086      4.079848
  H      -3.876843     -7.597518      4.145441
  H      -2.524281     -7.938144      3.023099
  H      -6.996821     -6.487661      2.581739
  H      -6.012533     -7.233442      3.848041
  H      -5.139165     -5.945437      1.225914
  H      -4.854915     -7.636824      1.734966
  H      -2.142361     -3.958248      0.578598
  H      -3.823204     -4.439659      0.306645
  H      -1.681370     -5.678809      2.072384
  H      -2.642029     -6.482873      0.799441
  C      -3.550153     -1.635639      0.499618
  C      -3.350619     -2.066437      1.959326
  C      -2.009468     -1.482277      2.533643
  C      -0.782415     -2.213631      2.068807
  C      -0.358453     -3.363346      2.746832
  C       0.735938     -4.095121      2.295059
  C       1.455901     -3.690609      1.169786
  C       2.668723     -4.463648      0.700388
  C       3.944510     -3.685194      0.950610
  C       4.720065     -3.208282     -0.108530
  C       5.879714     -2.472048      0.132135
  C       6.277560     -2.202389      1.439184
  C       5.510010     -2.674048      2.504135
  C       4.353086     -3.407997      2.260291
  C       1.052351     -2.526330      0.507577
  C      -0.050140     -1.800597      0.948905
  C      -7.917908     -5.414965      5.173804
  C      -7.101400     -4.506662      4.242445
  C      -7.979509     -3.976965      3.062377
  C      -8.921908     -2.902305      3.521532
  C     -10.259595     -3.180308      3.823978
  C     -11.108117     -2.185314      4.297242
  C     -10.647976     -0.877681      4.484467
  C     -11.581132      0.192190      5.012237
  C     -12.130115     -0.168831      6.376398
  C     -13.491099     -0.418433      6.567345
  C     -13.982344     -0.769480      7.824568
  C     -13.115005     -0.876119      8.908864
  C     -11.753807     -0.629627      8.728873
  C     -11.267079     -0.280243      7.472763
  C      -9.314001     -0.595684      4.179186
  C      -8.465748     -1.592373      3.703933
  C      -3.277682     -6.131783      7.386856
  C      -2.664101     -5.011418      6.528071
  C      -1.218452     -4.617934      6.987548
  C      -0.152268     -5.680325      6.965316
  C      -0.060360     -6.653928      7.969479
  C       0.927198     -7.632558      7.931417
  C       1.869133     -7.665987      6.897333
  C       2.953764     -8.722360      6.882906
  C       3.906005     -8.547264      8.048061
  C       3.978589     -9.492281      9.074129
  C       4.844447     -9.309052     10.151947
  C       5.649504     -8.174519     10.216497
  C       5.583868     -7.224454      9.197274
  C       4.718169     -7.409978      8.123782
  C       1.803717     -6.674726      5.915519
  C       0.813318     -5.697227      5.954435
  H      -4.474572     -2.065732      0.093535
  H      -2.711945     -1.942765     -0.136551
  H      -3.632302     -0.544386      0.456649
  H      -4.149969     -1.582928      2.542970
  H      -1.959262     -0.422742      2.251493
  H      -2.069409     -1.553239      3.628809
  H      -0.916027     -3.688608      3.626456
  H       1.043038     -4.999419      2.823308
  H       2.578111     -4.678391     -0.373264
  H       2.710978     -5.422966      1.235684
  H       4.416181     -3.417131     -1.135314
  H       6.474574     -2.108542     -0.705632
  H       7.183584     -1.627717      1.628797
  H       5.815742     -2.467998      3.529860
  H       3.752855     -3.769145      3.096804
  H       1.611621     -2.185594     -0.364564
  H      -0.349643     -0.898652      0.413576
  H      -7.284526     -5.784216      5.990714
  H      -8.750617     -4.848696      5.604292
  H      -8.327557     -6.276962      4.632857
  H      -6.806524     -3.624296      4.827549
  H      -7.290206     -3.576440      2.304250
  H      -8.542880     -4.808551      2.617811
  H     -10.642719     -4.191991      3.682943
  H     -12.146321     -2.425064      4.529445
  H     -11.038575      1.145954      5.074664
  H     -12.415879      0.327293      4.309822
  H     -14.177175     -0.335189      5.723214
  H     -15.047393     -0.959699      7.956572
  H     -13.497521     -1.149279      9.891867
  H     -11.069176     -0.710665      9.573222
  H     -10.201224     -0.092902      7.334776
  H      -8.935799      0.419186      4.309602
  H      -7.429574     -1.351293      3.456225
  H      -4.304197     -6.321643      7.047272
  H      -2.708728     -7.065086      7.312849
  H      -3.306505     -5.827985      8.439208
  H      -3.262265     -4.110004      6.730349
  H      -0.899623     -3.781689      6.348833
  H      -1.322725     -4.237918      8.013802
  H      -0.763066     -6.638291      8.802514
  H       0.979360     -8.377883      8.725961
  H       3.512957     -8.654081      5.939239
  H       2.496443     -9.720312      6.933909
  H       3.353586    -10.385420      9.029234
  H       4.890159    -10.056831     10.943587
  H       6.327713     -8.030513     11.056970
  H       6.211506     -6.334407      9.240583
  H       4.666734     -6.662006      7.331333
  H       2.543940     -6.662890      5.113835
  H       0.790479     -4.920935      5.189259
  N      -4.444505     -2.712622      4.967422
  H      -5.276297     -2.120424      4.888860
  H      -3.839653     -2.326815      5.697536
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.876699838995
  N      -3.459552     -3.493972      2.217276
  C      -3.013987     -4.354025      1.106341
  C      -2.664496     -5.732924      1.636495
  N      -3.645731     -6.131125      2.688616
  C      -4.940158     -6.584774      2.090513
  C      -6.053768     -6.400005      3.111258
  N      -5.891006     -5.094734      3.780543
  Mo     -4.078472     -4.348703      3.883538
  N      -2.841235     -5.253301      5.134859
  C      -2.144402     -6.447023      4.606570
  C      -3.061494     -7.150756      3.613106
  H      -1.887048     -7.161888      5.401080
  H      -1.189628     -6.169970      4.128179
  H      -3.892805     -7.607356      4.169654
  H      -2.535712     -7.940444      3.051004
  H      -7.018192     -6.471370      2.583075
  H      -6.041415     -7.220929      3.851630
  H      -5.146463     -5.936669      1.226859
  H      -4.869307     -7.627299      1.739882
  H      -2.112704     -3.954380      0.617339
  H      -3.794387     -4.419055      0.325356
  H      -1.673751     -5.682667      2.109047
  H      -2.628052     -6.481908      0.828499
  C      -3.499546     -1.621694      0.540827
  C      -3.308195     -2.042217      2.001699
  C      -1.962407     -1.497877      2.588537
  C      -0.738827     -2.247515      2.128110
  C      -0.326673     -3.410713      2.799815
  C       0.763274     -4.157207      2.344016
  C       1.495252     -3.754944      1.219476
  C       2.702771     -4.542467      0.752147
  C       4.001644     -3.798885      1.007069
  C       4.791581     -3.337547     -0.054296
  C       5.976154     -2.632249      0.188471
  C       6.384801     -2.379069      1.500473
  C       5.602882     -2.836027      2.568319
  C       4.421443     -3.538257      2.321804
  C       1.104659     -2.576757      0.563482
  C       0.005934     -1.838172      1.008425
  C      -7.939346     -5.406260      5.186708
  C      -7.136365     -4.484076      4.262843
  C      -7.998710     -3.950846      3.077953
  C      -8.956742     -2.881297      3.530403
  C     -10.300777     -3.171702      3.814340
  C     -11.166557     -2.182409      4.281736
  C     -10.719424     -0.866725      4.480613
  C     -11.667564      0.197686      4.998627
  C     -12.245636     -0.152447      6.356709
  C     -13.615122     -0.400577      6.519766
  C     -14.137895     -0.741882      7.772844
  C     -13.293251     -0.839608      8.881583
  C     -11.923040     -0.593792      8.729914
  C     -11.405774     -0.254865      7.477983
  C      -9.379105     -0.573012      4.193244
  C      -8.512317     -1.564502      3.724775
  C      -3.322971     -6.165854      7.404451
  C      -2.715040     -5.021491      6.581047
  C      -1.277853     -4.615583      7.031946
  C      -0.184482     -5.652272      6.971211
  C      -0.054820     -6.660353      7.943552
  C       0.963883     -7.610894      7.861820
  C       1.898754     -7.583641      6.813472
  C       3.017868     -8.604521      6.750535
  C       3.993845     -8.451667      7.903144
  C       4.113321     -9.439045      8.890349
  C       5.001793     -9.278467      9.960265
  C       5.783242     -8.123967     10.055119
  C       5.671243     -7.131287      9.074025
  C       4.783019     -7.294795      8.009375
  C       1.791406     -6.559943      5.862585
  C       0.770987     -5.609372      5.946254
  H      -4.433733     -2.033832      0.129642
  H      -2.665100     -1.944056     -0.098938
  H      -3.560658     -0.525645      0.495533
  H      -4.100159     -1.546324      2.582671
  H      -1.893164     -0.434739      2.312343
  H      -2.033031     -1.567449      3.685557
  H      -0.884494     -3.738319      3.682174
  H       1.060564     -5.070356      2.869538
  H       2.613370     -4.752449     -0.325254
  H       2.721681     -5.509112      1.280913
  H       4.478375     -3.535055     -1.084102
  H       6.581268     -2.281025     -0.651232
  H       7.309511     -1.829433      1.692049
  H       5.916674     -2.643383      3.597563
  H       3.810812     -3.887034      3.160947
  H       1.672928     -2.233422     -0.305969
  H      -0.280655     -0.925606      0.477253
  H      -7.305747     -5.776274      6.007505
  H      -8.781738     -4.849481      5.619695
  H      -8.343369     -6.272010      4.639875
  H      -6.849451     -3.604586      4.856255
  H      -7.304825     -3.541591      2.325557
  H      -8.552881     -4.784825      2.618910
  H     -10.674232     -4.189173      3.662972
  H     -12.208696     -2.433323      4.499980
  H     -11.128496      1.156385      5.063122
  H     -12.493163      0.331241      4.281141
  H     -14.282297     -0.323106      5.655822
  H     -15.208992     -0.930590      7.881756
  H     -13.699513     -1.104324      9.860833
  H     -11.255980     -0.666596      9.593015
  H     -10.333249     -0.068338      7.363466
  H      -9.011666      0.448163      4.332362
  H      -7.471966     -1.310450      3.491386
  H      -4.350106     -6.361023      7.060307
  H      -2.743701     -7.096044      7.314662
  H      -3.357435     -5.886604      8.467209
  H      -3.321494     -4.130917      6.801519
  H      -0.979891     -3.754422      6.412248
  H      -1.386656     -4.257881      8.069108
  H      -0.751153     -6.693096      8.786357
  H       1.047618     -8.381312      8.634028
  H       3.555840     -8.487068      5.796363
  H       2.591946     -9.620226      6.771054
  H       3.506968    -10.347376      8.819700
  H       5.083457    -10.059516     10.720576
  H       6.478667     -7.997434     10.888396
  H       6.280174     -6.225917      9.140383
  H       4.695969     -6.513270      7.248041
  H       2.524220     -6.500065      5.051691
  H       0.717762     -4.805183      5.206553
  N      -4.453975     -2.721926      4.978153
  H      -5.282355     -2.125531      4.895302
  H      -3.848938     -2.339916      5.709889
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.881602416362
  N      -3.437972     -3.503626      2.206505
  C      -3.004258     -4.365326      1.094606
  C      -2.679505     -5.743240      1.624598
  N      -3.679052     -6.123710      2.664927
  C      -4.973628     -6.555705      2.052210
  C      -6.085596     -6.364132      3.065667
  N      -5.911946     -5.064955      3.741307
  Mo     -4.107159     -4.308779      3.876888
  N      -2.895068     -5.265879      5.109457
  C      -2.197076     -6.457723      4.579852
  C      -3.114022     -7.152893      3.589158
  H      -1.949706     -7.169773      5.379315
  H      -1.237696     -6.178851      4.115288
  H      -3.954830     -7.604724      4.134979
  H      -2.595753     -7.943129      3.021366
  H      -7.051887     -6.417372      2.539297
  H      -6.086746     -7.182998      3.807079
  H      -5.157310     -5.903354      1.186851
  H      -4.907734     -7.597570      1.699395
  H      -2.094521     -3.972046      0.616784
  H      -3.782893     -4.407535      0.311935
  H      -1.694618     -5.715518      2.109822
  H      -2.650857     -6.497176      0.821035
  C      -3.427642     -1.631355      0.537614
  C      -3.251963     -2.046233      1.999406
  C      -1.904418     -1.538422      2.602273
  C      -0.683756     -2.306914      2.167509
  C      -0.289261     -3.458831      2.866518
  C       0.793145     -4.230167      2.435297
  C       1.539270     -3.862691      1.307221
  C       2.739579     -4.676084      0.869300
  C       4.052552     -3.960080      1.127834
  C       4.864912     -3.535241      0.067788
  C       6.065476     -2.857101      0.312324
  C       6.467948     -2.595571      1.624944
  C       5.663728     -3.016698      2.691753
  C       4.466292     -3.691128      2.443230
  C       1.169732     -2.691040      0.625768
  C       0.076691     -1.929413      1.046443
  C      -7.942490     -5.388270      5.165516
  C      -7.154292     -4.452326      4.247399
  C      -8.016719     -3.903533      3.075517
  C      -8.981452     -2.846001      3.545141
  C     -10.323237     -3.150221      3.827438
  C     -11.195363     -2.174050      4.311115
  C     -10.758134     -0.857067      4.526208
  C     -11.711212      0.194848      5.057940
  C     -12.289478     -0.163295      6.413195
  C     -13.658978     -0.415832      6.572012
  C     -14.184647     -0.762747      7.822873
  C     -13.342694     -0.861067      8.934030
  C     -11.972306     -0.610048      8.786869
  C     -11.452429     -0.266409      7.537042
  C      -9.420253     -0.549955      4.239582
  C      -8.546068     -1.528868      3.756907
  C      -3.392135     -6.249643      7.345042
  C      -2.803901     -5.065789      6.570590
  C      -1.388848     -4.625781      7.045791
  C      -0.248706     -5.607859      6.942946
  C      -0.088327     -6.671180      7.849985
  C       0.976703     -7.565349      7.727270
  C       1.926637     -7.427214      6.700661
  C       3.098014     -8.382708      6.596037
  C       4.056329     -8.256333      7.765898
  C       4.216354     -9.298818      8.689013
  C       5.088821     -9.165886      9.776388
  C       5.813846     -7.984094      9.952737
  C       5.661652     -6.936361      9.035467
  C       4.789152     -7.072589      7.953745
  C       1.784284     -6.351324      5.813828
  C       0.719226     -5.455296      5.939492
  H      -4.368358     -2.022052      0.120777
  H      -2.597538     -1.969525     -0.099832
  H      -3.464513     -0.533520      0.488719
  H      -4.039305     -1.538911      2.575577
  H      -1.811132     -0.476159      2.326557
  H      -1.992473     -1.596837      3.698922
  H      -0.850135     -3.758594      3.756788
  H       1.075751     -5.133717      2.985471
  H       2.661109     -4.904015     -0.205640
  H       2.730983     -5.636230      1.410688
  H       4.556106     -3.741147     -0.961712
  H       6.687698     -2.534592     -0.526342
  H       7.404915     -2.067755      1.818113
  H       5.972743     -2.817995      3.721254
  H       3.838647     -4.010983      3.281465
  H       1.751462     -2.369731     -0.243286
  H      -0.192546     -1.022950      0.495925
  H      -7.303503     -5.766263      5.978353
  H      -8.784776     -4.840687      5.612143
  H      -8.350844     -6.248729      4.613032
  H      -6.857094     -3.583142      4.850824
  H      -7.329387     -3.479600      2.325395
  H      -8.568108     -4.731728      2.602016
  H     -10.688876     -4.168390      3.662264
  H     -12.234657     -2.436744      4.529518
  H     -11.177737      1.156847      5.125553
  H     -12.538682      0.333082      4.342913
  H     -14.323173     -0.336226      5.705930
  H     -15.255591     -0.954275      7.927900
  H     -13.750825     -1.129210      9.911525
  H     -11.307640     -0.681445      9.651883
  H     -10.380103     -0.075848      7.426777
  H      -9.061594      0.472698      4.390624
  H      -7.508660     -1.261513      3.524871
  H      -4.409348     -6.464199      6.983802
  H      -2.786501     -7.161543      7.240206
  H      -3.448140     -6.005095      8.416176
  H      -3.440519     -4.199652      6.803146
  H      -1.123252     -3.721978      6.473799
  H      -1.520111     -4.318755      8.097442
  H      -0.796845     -6.792017      8.674613
  H       1.086345     -8.377183      8.452583
  H       3.636996     -8.181893      5.656047
  H       2.726744     -9.419046      6.546964
  H       3.654628    -10.228128      8.552625
  H       5.202468     -9.989965     10.485370
  H       6.496739     -7.878921     10.799203
  H       6.227045     -6.009873      9.164996
  H       4.670714     -6.248288      7.243365
  H       2.527689     -6.204807      5.023613
  H       0.642926     -4.606623      5.253109
  N      -4.451202     -2.722468      4.941376
  H      -5.272203     -2.114939      4.857680
  H      -3.835735     -2.341884      5.665872
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.884091775670
  N      -3.371779     -3.483504      2.089199
  C      -2.944751     -4.373484      1.003579
  C      -2.636315     -5.736703      1.573229
  N      -3.648891     -6.074310      2.610255
  C      -4.938146     -6.503713      1.996386
  C      -6.049490     -6.284039      2.999930
  N      -5.868498     -4.977375      3.649372
  Mo     -4.075870     -4.197886      3.785202
  N      -2.891056     -5.164778      5.030060
  C      -2.192600     -6.368503      4.538746
  C      -3.105053     -7.083464      3.562490
  H      -1.953320     -7.053464      5.363236
  H      -1.228431     -6.100848      4.078499
  H      -3.954268     -7.517091      4.108745
  H      -2.589482     -7.889651      3.014067
  H      -7.019409     -6.337506      2.480400
  H      -6.055753     -7.085132      3.760559
  H      -5.104569     -5.870135      1.114611
  H      -4.876204     -7.554051      1.667396
  H      -2.031273     -3.992676      0.522561
  H      -3.722620     -4.424953      0.220972
  H      -1.656865     -5.710001      2.067651
  H      -2.611597     -6.516407      0.793764
  C      -3.352579     -1.652105      0.371760
  C      -3.178718     -2.028190      1.843140
  C      -1.833025     -1.519598      2.434113
  C      -0.620485     -2.313182      2.031450
  C      -0.237668     -3.435175      2.778723
  C       0.843181     -4.228215      2.389411
  C       1.596223     -3.914116      1.251090
  C       2.800690     -4.743497      0.863155
  C       4.110636     -4.024530      1.120141
  C       4.942727     -3.639497      0.061750
  C       6.141531     -2.960242      0.304379
  C       6.522616     -2.658037      1.613317
  C       5.698638     -3.039193      2.678480
  C       4.502767     -3.714395      2.431760
  C       1.233823     -2.774173      0.516436
  C       0.143162     -1.991217      0.896775
  C      -7.843454     -5.329110      5.138435
  C      -7.102135     -4.378297      4.198956
  C      -8.007230     -3.839512      3.059472
  C      -8.993763     -2.822971      3.571784
  C     -10.313766     -3.179594      3.887606
  C     -11.202656     -2.246124      4.418692
  C     -10.805347     -0.920266      4.647901
  C     -11.774885      0.084749      5.233262
  C     -12.294446     -0.317890      6.598175
  C     -13.647167     -0.622150      6.795625
  C     -14.118956     -1.009393      8.054622
  C     -13.239267     -1.096320      9.135533
  C     -11.885428     -0.793262      8.949926
  C     -11.419154     -0.410064      7.691913
  C      -9.490160     -0.560299      4.325256
  C      -8.598412     -1.496928      3.796327
  C      -3.452901     -6.103940      7.274234
  C      -2.839849     -4.938446      6.493857
  C      -1.434323     -4.503648      6.993953
  C      -0.307722     -5.503301      6.927119
  C      -0.203848     -6.571510      7.834224
  C       0.841168     -7.490313      7.744450
  C       1.825217     -7.375753      6.749639
  C       2.973591     -8.359687      6.680222
  C       3.904758     -8.257712      7.872091
  C       4.012787     -9.303565      8.797101
  C       4.861893     -9.196272      9.903834
  C       5.615834     -8.037090     10.097774
  C       5.516122     -6.986314      9.178559
  C       4.666320     -7.096742      8.077564
  C       1.737223     -6.297391      5.860573
  C       0.692386     -5.375199      5.953768
  H      -4.295850     -2.044756     -0.034041
  H      -2.526389     -2.008794     -0.258707
  H      -3.381463     -0.555927      0.292699
  H      -3.965913     -1.507056      2.406291
  H      -1.725351     -0.466134      2.130491
  H      -1.927222     -1.538099      3.531220
  H      -0.798924     -3.690527      3.681301
  H       1.122406     -5.101489      2.986300
  H       2.741555     -5.010924     -0.203459
  H       2.779747     -5.685032      1.435206
  H       4.650264     -3.878326     -0.964350
  H       6.779188     -2.669112     -0.532952
  H       7.458331     -2.129449      1.805147
  H       5.991098     -2.808735      3.705190
  H       3.859084     -4.001380      3.268426
  H       1.823398     -2.490411     -0.359280
  H      -0.116225     -1.106870      0.308592
  H      -7.175113     -5.695919      5.931156
  H      -8.682132     -4.799441      5.611812
  H      -8.255029     -6.195047      4.599010
  H      -6.792919     -3.509287      4.796244
  H      -7.356308     -3.384084      2.296514
  H      -8.545490     -4.675804      2.586365
  H     -10.647599     -4.206152      3.713778
  H     -12.222896     -2.550787      4.665974
  H     -11.274982      1.064212      5.299722
  H     -12.630369      0.209500      4.550030
  H     -14.340401     -0.550827      5.953131
  H     -15.177609     -1.240924      8.189679
  H     -13.605313     -1.395525     10.119615
  H     -11.191865     -0.854147      9.791527
  H     -10.359367     -0.179218      7.551769
  H      -9.163731      0.470559      4.486604
  H      -7.579727     -1.187374      3.540059
  H      -4.463904     -6.318197      6.898639
  H      -2.853966     -7.022115      7.203777
  H      -3.528926     -5.840687      8.339241
  H      -3.479580     -4.065221      6.689086
  H      -1.145778     -3.606793      6.423366
  H      -1.584671     -4.184148      8.039383
  H      -0.942446     -6.678086      8.632594
  H       0.907466     -8.303887      8.471767
  H       3.540605     -8.178835      5.753086
  H       2.579094     -9.386478      6.622437
  H       3.428683    -10.215439      8.645650
  H       4.935082    -10.022989     10.613604
  H       6.280938     -7.951904     10.959299
  H       6.105331     -6.077903      9.321336
  H       4.589061     -6.270041      7.365905
  H       2.506841     -6.170355      5.093408
  H       0.658364     -4.528841      5.263871
  N      -4.396623     -2.594284      4.791703
  H      -5.214952     -1.982430      4.697355
  H      -3.764809     -2.185906      5.488360
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.885517068484
  N      -3.325071     -3.494068      2.054113
  C      -2.903496     -4.391293      0.979212
  C      -2.627294     -5.756494      1.560531
  N      -3.657127     -6.067354      2.582460
  C      -4.940544     -6.477840      1.957236
  C      -6.060545     -6.237854      2.946514
  N      -5.867222     -4.936191      3.590746
  Mo     -4.080517     -4.154720      3.747742
  N      -2.940504     -5.151424      5.002161
  C      -2.239223     -6.355596      4.531333
  C      -3.141646     -7.072251      3.546669
  H      -2.011977     -7.030231      5.367519
  H      -1.268370     -6.091544      4.083058
  H      -4.001152     -7.496710      4.082265
  H      -2.624559     -7.886065      3.009928
  H      -7.028840     -6.277040      2.422422
  H      -6.084230     -7.035420      3.711317
  H      -5.085213     -5.848148      1.069710
  H      -4.890531     -7.531342      1.634347
  H      -1.980004     -4.021403      0.508594
  H      -3.674658     -4.432153      0.188665
  H      -1.654853     -5.744245      2.067580
  H      -2.606305     -6.543147      0.787207
  C      -3.256976     -1.670261      0.327931
  C      -3.103631     -2.042527      1.802532
  C      -1.756012     -1.559402      2.405989
  C      -0.553725     -2.376556      2.029596
  C      -0.197685     -3.482118      2.810122
  C       0.874352     -4.300139      2.457936
  C       1.642989     -4.028734      1.320428
  C       2.841934     -4.880696      0.970835
  C       4.153931     -4.175387      1.247402
  C       5.013964     -3.815837      0.204338
  C       6.215153     -3.151307      0.465198
  C       6.570905     -2.838437      1.777111
  C       5.719025     -3.193829      2.826914
  C       4.520649     -3.854394      2.562076
  C       1.305145     -2.906012      0.550419
  C       0.223917     -2.097030      0.895657
  C      -7.808343     -5.302416      5.124471
  C      -7.088090     -4.344069      4.175822
  C      -8.016477     -3.797685      3.061007
  C      -9.006650     -2.799830      3.601030
  C     -10.318695     -3.173165      3.924323
  C     -11.210389     -2.256579      4.475734
  C     -10.823936     -0.931526      4.718590
  C     -11.797850      0.055955      5.322897
  C     -12.301112     -0.369052      6.685590
  C     -13.647003     -0.692772      6.889101
  C     -14.103883     -1.099647      8.145422
  C     -13.216160     -1.186927      9.217716
  C     -11.869353     -0.864652      9.026123
  C     -11.417603     -0.462020      7.770543
  C      -9.516394     -0.555422      4.389990
  C      -8.622078     -1.475011      3.840439
  C      -3.546972     -6.122813      7.223824
  C      -2.942498     -4.937192      6.467945
  C      -1.558474     -4.471412      6.999750
  C      -0.398268     -5.427610      6.894850
  C      -0.263498     -6.530739      7.752818
  C       0.808738     -7.410660      7.626665
  C       1.790519     -7.221045      6.643767
  C       2.969282     -8.162857      6.537336
  C       3.891171     -8.083163      7.736344
  C       4.028485     -9.164885      8.612775
  C       4.867766     -9.081298      9.726773
  C       5.582335     -7.909930      9.977170
  C       5.452995     -6.823298      9.107212
  C       4.613034     -6.910200      7.998365
  C       1.671206     -6.108869      5.803833
  C       0.598531     -5.225842      5.931714
  H      -4.204882     -2.043349     -0.082372
  H      -2.434347     -2.045967     -0.294017
  H      -3.261208     -0.574994      0.241140
  H      -3.888289     -1.507805      2.355676
  H      -1.622317     -0.509544      2.101213
  H      -1.863810     -1.566407      3.501460
  H      -0.770720     -3.702360      3.713682
  H       1.132497     -5.156427      3.086698
  H       2.803224     -5.164276     -0.091875
  H       2.796804     -5.813891      1.554005
  H       4.741318     -4.063816     -0.823909
  H       6.874822     -2.880171     -0.360428
  H       7.508892     -2.321417      1.983250
  H       5.991950     -2.955208      3.856068
  H       3.855047     -4.120803      3.386726
  H       1.908447     -2.654580     -0.324626
  H      -0.014228     -1.225575      0.281745
  H      -7.123519     -5.672059      5.900284
  H      -8.637906     -4.780012      5.619494
  H      -8.230762     -6.164535      4.589914
  H      -6.761148     -3.481427      4.772766
  H      -7.382984     -3.324917      2.295081
  H      -8.552395     -4.630791      2.581456
  H     -10.644849     -4.198899      3.737962
  H     -12.224502     -2.574175      4.727468
  H     -11.309321      1.040053      5.395355
  H     -12.659737      0.181181      4.648807
  H     -14.346410     -0.620735      6.053163
  H     -15.157536     -1.345994      8.285300
  H     -13.570723     -1.501225     10.200192
  H     -11.169824     -0.924957      9.861488
  H     -10.363035     -0.216116      7.625759
  H      -9.198742      0.475557      4.561122
  H      -7.610425     -1.151333      3.579053
  H      -4.544370     -6.354378      6.825240
  H      -2.929196     -7.027490      7.162153
  H      -3.652377     -5.871572      8.288453
  H      -3.611383     -4.082864      6.646381
  H      -1.300235     -3.543365      6.467287
  H      -1.720860     -4.195443      8.055181
  H      -0.998265     -6.695466      8.542884
  H       0.899181     -8.251422      8.318039
  H       3.532174     -7.926604      5.620919
  H       2.609538     -9.198086      6.433196
  H       3.475039    -10.086045      8.416602
  H       4.964270     -9.935964     10.398107
  H       6.239889     -7.842736     10.844798
  H       6.011747     -5.904955      9.294337
  H       4.511673     -6.055499      7.325709
  H       2.436986     -5.925167      5.045887
  H       0.539505     -4.356281      5.273963
  N      -4.381286     -2.522384      4.733890
  H      -5.193165     -1.901590      4.634824
  H      -3.736236     -2.101067      5.411464
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.886425333674
  N      -3.280383     -3.492559      1.931528
  C      -2.869153     -4.394237      0.860221
  C      -2.598973     -5.759584      1.449721
  N      -3.626297     -6.055292      2.475772
  C      -4.914322     -6.454503      1.861504
  C      -6.026998     -6.204833      2.859080
  N      -5.817055     -4.908052      3.499995
  Mo     -4.037037     -4.115425      3.637780
  N      -2.913800     -5.125598      4.888714
  C      -2.215593     -6.333715      4.431542
  C      -3.119223     -7.053928      3.447045
  H      -1.988318     -6.998980      5.274742
  H      -1.244638     -6.074279      3.980695
  H      -3.979695     -7.471733      3.985374
  H      -2.604712     -7.874293      2.917463
  H      -7.001607     -6.235490      2.346013
  H      -6.048896     -7.002936      3.624031
  H      -5.060440     -5.826007      0.973717
  H      -4.877724     -7.509109      1.539466
  H      -1.949738     -4.025681      0.380914
  H      -3.646570     -4.438880      0.075429
  H      -1.623609     -5.749014      1.950545
  H      -2.586571     -6.551484      0.681408
  C      -3.259990     -1.684872      0.180766
  C      -3.089259     -2.039828      1.657990
  C      -1.747260     -1.524592      2.244098
  C      -0.540629     -2.336976      1.875768
  C      -0.160590     -3.412818      2.684386
  C       0.918500     -4.226286      2.344398
  C       1.665323     -3.981001      1.187419
  C       2.871047     -4.825644      0.845265
  C       4.174440     -4.099797      1.107266
  C       5.025959     -3.743591      0.056937
  C       6.219238     -3.061893      0.304581
  C       6.575837     -2.728076      1.610324
  C       5.732564     -3.079585      2.667174
  C       4.541834     -3.757450      2.415549
  C       1.301287     -2.888788      0.387892
  C       0.215907     -2.082957      0.723108
  C      -7.687505     -5.297800      5.120350
  C      -7.014386     -4.330663      4.145601
  C      -7.992843     -3.784451      3.075125
  C      -8.979016     -2.808270      3.659738
  C     -10.276223     -3.201402      4.014948
  C     -11.163680     -2.301887      4.598776
  C     -10.787521     -0.975008      4.844026
  C     -11.758503     -0.005465      5.480111
  C     -12.220843     -0.450265      6.850255
  C     -13.555263     -0.798161      7.083309
  C     -13.974316     -1.222743      8.345904
  C     -13.059837     -1.303828      9.395019
  C     -11.724412     -0.957828      9.173833
  C     -11.310151     -0.537480      7.911868
  C      -9.494177     -0.580041      4.486233
  C      -8.604577     -1.482228      3.903595
  C      -3.604603     -6.085279      7.093238
  C      -2.961813     -4.909299      6.354140
  C      -1.593610     -4.456203      6.940860
  C      -0.446849     -5.433539      6.904132
  C      -0.378323     -6.524290      7.784844
  C       0.680940     -7.425774      7.730317
  C       1.717671     -7.269087      6.801003
  C       2.883684     -8.231241      6.776432
  C       3.735594     -8.144077      8.025008
  C       3.802631     -9.211854      8.925429
  C       4.575599     -9.122301     10.084897
  C       5.293601     -7.958827     10.357535
  C       5.234024     -6.886270      9.464361
  C       4.459888     -6.978881      8.309756
  C       1.664189     -6.169399      5.939666
  C       0.602269     -5.266775      5.993110
  H      -4.205424     -2.076625     -0.216255
  H      -2.437166     -2.053905     -0.443825
  H      -3.281840     -0.591404      0.081224
  H      -3.881798     -1.516430      2.209581
  H      -1.625826     -0.478552      1.922322
  H      -1.848703     -1.511114      3.339872
  H      -0.720717     -3.612205      3.600242
  H       1.195939     -5.054764      2.999659
  H       2.831949     -5.125998     -0.212395
  H       2.840336     -5.750875      1.441407
  H       4.752896     -4.008296     -0.966448
  H       6.872338     -2.793823     -0.526601
  H       7.508008     -2.197739      1.806153
  H       6.006467     -2.824833      3.691660
  H       3.882868     -4.020615      3.245687
  H       1.887374     -2.658372     -0.503853
  H      -0.041962     -1.235129      0.085660
  H      -6.967272     -5.665347      5.863863
  H      -8.497869     -4.784460      5.653809
  H      -8.127945     -6.159978      4.602019
  H      -6.663007     -3.470212      4.731658
  H      -7.394093     -3.292550      2.293989
  H      -8.531583     -4.618874      2.602039
  H     -10.595553     -4.228154      3.825265
  H     -12.166604     -2.634350      4.872893
  H     -11.282661      0.984757      5.548390
  H     -12.638293      0.114218      4.829050
  H     -14.275466     -0.730887      6.265519
  H     -15.019570     -1.487691      8.509036
  H     -13.384948     -1.631813     10.382639
  H     -11.004319     -1.012969      9.991223
  H     -10.264187     -0.272910      7.743907
  H      -9.184650      0.452700      4.658478
  H      -7.605317     -1.142646      3.618641
  H      -4.591471     -6.304629      6.663554
  H      -2.998577     -6.998453      7.056393
  H      -3.741805     -5.828886      8.152512
  H      -3.631040     -4.049383      6.499088
  H      -1.298487     -3.538397      6.410595
  H      -1.794547     -4.165073      7.984956
  H      -1.154802     -6.661174      8.538590
  H       0.718372     -8.255470      8.438874
  H       3.501064     -8.022326      5.889320
  H       2.513098     -9.262086      6.670059
  H       3.246029    -10.126730      8.712427
  H       4.617760     -9.965990     10.774690
  H       5.899576     -7.886714     11.260959
  H       5.795885     -5.974194      9.669097
  H       4.411917     -6.134750      7.619016
  H       2.473218     -6.011203      5.223008
  H       0.594897     -4.412156      5.315278
  N      -4.313060     -2.451870      4.610968
  H      -5.124812     -1.830272      4.522596
  H      -3.646713     -2.015197      5.256643
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.887145909985
  N      -3.250804     -3.482870      1.889486
  C      -2.832155     -4.391994      0.826282
  C      -2.572038     -5.754374      1.426987
  N      -3.608393     -6.041099      2.447271
  C      -4.895841     -6.439127      1.827564
  C      -6.016478     -6.179253      2.815224
  N      -5.805797     -4.879817      3.451943
  Mo     -4.027788     -4.087315      3.592537
  N      -2.926431     -5.091562      4.863050
  C      -2.214952     -6.297974      4.420383
  C      -3.108318     -7.030499      3.433422
  H      -1.986814     -6.956097      5.268798
  H      -1.244124     -6.034067      3.971335
  H      -3.972037     -7.445993      3.969019
  H      -2.585963     -7.854965      2.918376
  H      -6.986490     -6.208932      2.293504
  H      -6.047634     -6.974649      3.582616
  H      -5.035407     -5.814270      0.935668
  H      -4.863917     -7.495168      1.510042
  H      -1.907017     -4.030226      0.353085
  H      -3.601692     -4.440047      0.034054
  H      -1.600386     -5.740847      1.935803
  H      -2.553659     -6.550501      0.663509
  C      -3.210357     -1.683160      0.128772
  C      -3.051865     -2.032340      1.608987
  C      -1.708069     -1.528075      2.202604
  C      -0.507254     -2.356521      1.845095
  C      -0.148100     -3.438648      2.657444
  C       0.923744     -4.267318      2.327137
  C       1.684406     -4.031454      1.176165
  C       2.884276     -4.889773      0.843336
  C       4.193810     -4.184829      1.135265
  C       5.065433     -3.824437      0.101969
  C       6.264306     -3.161520      0.376538
  C       6.606510     -2.850904      1.692646
  C       5.743131     -3.206790      2.732681
  C       4.546980     -3.866043      2.454190
  C       1.339559     -2.935709      0.371593
  C       0.261318     -2.114547      0.697031
  C      -7.642454     -5.278792      5.111111
  C      -6.994056     -4.309356      4.122373
  C      -7.997994     -3.767722      3.072733
  C      -8.986848     -2.807803      3.679937
  C     -10.275955     -3.217090      4.048686
  C     -11.165564     -2.330470      4.650793
  C     -10.799679     -1.000913      4.901693
  C     -11.772957     -0.045390      5.556985
  C     -12.212794     -0.504074      6.930712
  C     -13.540428     -0.870362      7.178459
  C     -13.938483     -1.307619      8.444413
  C     -13.009359     -1.383290      9.482084
  C     -11.680487     -1.019256      9.246046
  C     -11.287237     -0.586089      7.980800
  C      -9.514106     -0.590115      4.531303
  C      -8.622452     -1.479361      3.930412
  C      -3.665708     -6.064379      7.048383
  C      -3.018995     -4.879594      6.326575
  C      -1.670021     -4.413403      6.943019
  C      -0.508290     -5.372673      6.899966
  C      -0.431910     -6.478925      7.761824
  C       0.639282     -7.366803      7.698043
  C       1.681086     -7.179888      6.778538
  C       2.858056     -8.129220      6.742636
  C       3.695946     -8.062951      8.002938
  C       3.763396     -9.151551      8.879306
  C       4.522010     -9.081556     10.050517
  C       5.225135     -7.917011     10.359173
  C       5.164814     -6.823715      9.490406
  C       4.404865     -6.896844      8.324035
  C       1.619627     -6.064593      5.936834
  C       0.544890     -5.176520      5.998418
  H      -4.159249     -2.065429     -0.271133
  H      -2.388780     -2.066946     -0.489694
  H      -3.217828     -0.589695      0.023833
  H      -3.843196     -1.499606      2.152965
  H      -1.573201     -0.483895      1.879473
  H      -1.817096     -1.512893      3.297947
  H      -0.722270     -3.632193      3.566495
  H       1.182037     -5.100668      2.985166
  H       2.858220     -5.175539     -0.219049
  H       2.832303     -5.822216      1.427165
  H       4.803662     -4.070783     -0.929599
  H       6.933001     -2.889824     -0.441753
  H       7.542992     -2.335321      1.909489
  H       6.005610     -2.970254      3.765136
  H       3.872730     -4.133183      3.271593
  H       1.935179     -2.715247     -0.517060
  H       0.019448     -1.264259      0.055681
  H      -6.905363     -5.641655      5.841056
  H      -8.444638     -4.767780      5.659769
  H      -8.089101     -6.144525      4.602501
  H      -6.635191     -3.446217      4.700080
  H      -7.417337     -3.261622      2.286269
  H      -8.533113     -4.606104      2.601543
  H     -10.587526     -4.246251      3.855574
  H     -12.162139     -2.675340      4.934888
  H     -11.306238      0.949478      5.626128
  H     -12.662493      0.068943      4.917685
  H     -14.272017     -0.807464      6.369630
  H     -14.978760     -1.586796      8.619205
  H     -13.318044     -1.721213     10.472287
  H     -10.949017     -1.070444     10.054360
  H     -10.246225     -0.307365      7.801068
  H      -9.212006      0.444586      4.708592
  H      -7.629211     -1.127663      3.636689
  H      -4.641666     -6.291570      6.597082
  H      -3.050521     -6.972615      7.021529
  H      -3.828195     -5.811771      8.105418
  H      -3.700934     -4.027083      6.456343
  H      -1.383589     -3.481600      6.431817
  H      -1.889215     -4.145583      7.989799
  H      -1.212893     -6.639908      8.507253
  H       0.681076     -8.210690      8.390318
  H       3.482133     -7.892739      5.866847
  H       2.498836     -9.161275      6.608757
  H       3.218179    -10.067107      8.638391
  H       4.564712     -9.941141     10.721330
  H       5.819904     -7.859982     11.271796
  H       5.714686     -5.910421      9.723561
  H       4.355795     -6.036469      7.652597
  H       2.431439     -5.883464      5.227862
  H       0.530673     -4.310774      5.333487
  N      -4.303349     -2.408870      4.545056
  H      -5.127130     -1.803303      4.469914
  H      -3.619708     -1.944395      5.150475
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.887636399023
  N      -3.214577     -3.503537      1.846960
  C      -2.793303     -4.428035      0.795456
  C      -2.553890     -5.787831      1.410243
  N      -3.602215     -6.054839      2.424676
  C      -4.892786     -6.441440      1.799899
  C      -6.020316     -6.161136      2.775834
  N      -5.799339     -4.859368      3.406886
  Mo     -4.015589     -4.084596      3.546767
  N      -2.947504     -5.085346      4.842990
  C      -2.228489     -6.294480      4.414816
  C      -3.117369     -7.036511      3.428503
  H      -1.999283     -6.946592      5.267337
  H      -1.258737     -6.031441      3.963161
  H      -3.987662     -7.441440      3.962286
  H      -2.592366     -7.870335      2.931771
  H      -6.983358     -6.182895      2.240686
  H      -6.070487     -6.952607      3.546161
  H      -5.019952     -5.818731      0.904074
  H      -4.875944     -7.498952      1.487018
  H      -1.859471     -4.083013      0.327196
  H      -3.554564     -4.477237     -0.004543
  H      -1.586008     -5.777443      1.927340
  H      -2.535353     -6.589193      0.652649
  C      -3.166378     -1.736448      0.053741
  C      -3.018321     -2.057416      1.541542
  C      -1.677539     -1.537819      2.136262
  C      -0.470152     -2.371324      1.806033
  C      -0.103188     -3.426453      2.652495
  C       0.971186     -4.262398      2.345820
  C       1.727741     -4.060309      1.184867
  C       2.928757     -4.925787      0.872817
  C       4.237982     -4.219937      1.169465
  C       5.117309     -3.868226      0.138614
  C       6.315854     -3.203911      0.415995
  C       6.649849     -2.882810      1.732675
  C       5.778600     -3.229886      2.770336
  C       4.582995     -3.890920      2.488948
  C       1.377729     -2.990052      0.347419
  C       0.297482     -2.160763      0.650247
  C      -7.605235     -5.247040      5.104110
  C      -6.973914     -4.283988      4.098854
  C      -7.999430     -3.743087      3.068728
  C      -8.985918     -2.795422      3.698596
  C     -10.269882     -3.213860      4.077448
  C     -11.156249     -2.336656      4.700127
  C     -10.791927     -1.007984      4.962761
  C     -11.761041     -0.063059      5.641168
  C     -12.181964     -0.538840      7.015884
  C     -13.505000     -0.916192      7.275837
  C     -13.885246     -1.369235      8.542795
  C     -12.942405     -1.450020      9.568930
  C     -11.617848     -1.075178      9.320435
  C     -11.242495     -0.626066      8.054307
  C      -9.511314     -0.588032      4.582645
  C      -8.623192     -1.467718      3.960796
  C      -3.746959     -6.084961      6.997682
  C      -3.099126     -4.884471      6.302976
  C      -1.779230     -4.398986      6.963319
  C      -0.593987     -5.328381      6.911528
  C      -0.501518     -6.455532      7.745656
  C       0.587913     -7.320963      7.666257
  C       1.632881     -7.089192      6.758720
  C       2.826734     -8.017603      6.703720
  C       3.646020     -7.984376      7.978594
  C       3.716035     -9.102810      8.817766
  C       4.455707     -9.063053     10.003577
  C       5.137141     -7.899364     10.364118
  C       5.074225     -6.776544      9.532598
  C       4.332956     -6.819568      8.351697
  C       1.555866     -5.952003      5.946702
  C       0.462534     -5.086563      6.023947
  H      -4.115294     -2.122909     -0.343967
  H      -2.343108     -2.137922     -0.552168
  H      -3.168240     -0.644775     -0.071383
  H      -3.813415     -1.514296      2.068553
  H      -1.542560     -0.500632      1.791502
  H      -1.794977     -1.502600      3.230561
  H      -0.676906     -3.593398      3.567261
  H       1.231256     -5.076056      3.028480
  H       2.911557     -5.220470     -0.187484
  H       2.869800     -5.851999      1.466203
  H       4.862162     -4.122437     -0.893303
  H       6.990571     -2.939206     -0.400349
  H       7.585797     -2.366074      1.951678
  H       6.034403     -2.985118      3.803122
  H       3.902838     -4.151346      3.304524
  H       1.969520     -2.798200     -0.551006
  H       0.050466     -1.332277     -0.017947
  H      -6.855234     -5.608327      5.822050
  H      -8.395075     -4.728878      5.664555
  H      -8.064121     -6.114602      4.608035
  H      -6.603130     -3.417585      4.664336
  H      -7.433785     -3.224863      2.278439
  H      -8.533795     -4.583406      2.599223
  H     -10.580145     -4.242701      3.877391
  H     -12.148750     -2.688448      4.991936
  H     -11.295899      0.932369      5.716811
  H     -12.658919      0.054498      5.013698
  H     -14.247114     -0.849440      6.476171
  H     -14.922083     -1.656763      8.727518
  H     -13.237118     -1.800247     10.559708
  H     -10.875793     -1.130678     10.119510
  H     -10.204946     -0.338956      7.864391
  H      -9.209728      0.445685      4.769492
  H      -7.633422     -1.109675      3.660819
  H      -4.706793     -6.323942      6.517849
  H      -3.117360     -6.984292      6.980580
  H      -3.943100     -5.841323      8.051469
  H      -3.798584     -4.043481      6.415575
  H      -1.507608     -3.446850      6.481886
  H      -2.025823     -4.168065      8.012835
  H      -1.285793     -6.652205      8.480074
  H       0.640517     -8.183763      8.334916
  H       3.458593     -7.738353      5.846027
  H       2.485200     -9.049789      6.528270
  H       3.187737    -10.017476      8.536565
  H       4.500839     -9.945222     10.645125
  H       5.717080     -7.865862     11.288015
  H       5.606813     -5.863654      9.806445
  H       4.281324     -5.936419      7.709611
  H       2.369163     -5.735893      5.248433
  H       0.434858     -4.203920      5.380635
  N      -4.277773     -2.386978      4.473550
  H      -5.107384     -1.789573      4.408628
  H      -3.579795     -1.910186      5.051599
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.887887814119
  N      -3.190675     -3.485913      1.801815
  C      -2.773188     -4.415864      0.753364
  C      -2.544114     -5.776002      1.370859
  N      -3.593888     -6.032958      2.385696
  C      -4.888406     -6.408382      1.763258
  C      -6.013963     -6.119772      2.739102
  N      -5.783496     -4.820175      3.370479
  Mo     -3.995982     -4.055642      3.503411
  N      -2.942963     -5.062611      4.803660
  C      -2.221335     -6.269775      4.373843
  C      -3.114529     -7.013965      3.392720
  H      -1.983172     -6.920696      5.224620
  H      -1.256645     -6.002838      3.914644
  H      -3.986168     -7.412760      3.928859
  H      -2.592181     -7.852201      2.900315
  H      -6.975320     -6.133462      2.200223
  H      -6.073183     -6.911233      3.508849
  H      -5.010941     -5.782985      0.868551
  H      -4.882643     -7.465470      1.448526
  H      -1.835392     -4.079289      0.286542
  H      -3.532471     -4.461219     -0.048670
  H      -1.576057     -5.771523      1.887864
  H      -2.531111     -6.578249      0.614115
  C      -3.138085     -1.727402     -0.002802
  C      -2.992670     -2.042141      1.486675
  C      -1.648996     -1.530128      2.080853
  C      -0.451117     -2.380768      1.760357
  C      -0.103648     -3.438183      2.612400
  C       0.958429     -4.292252      2.313231
  C       1.722513     -4.106218      1.154328
  C       2.913918     -4.988211      0.851386
  C       4.229855     -4.307094      1.176504
  C       5.127409     -3.952984      0.162233
  C       6.331978     -3.310697      0.464671
  C       6.653838     -3.014392      1.790243
  C       5.764413     -3.364267      2.811512
  C       4.562889     -4.003275      2.505100
  C       1.390599     -3.035622      0.309850
  C       0.321998     -2.188459      0.604980
  C      -7.566649     -5.208964      5.091906
  C      -6.947899     -4.244674      4.080110
  C      -7.987673     -3.701260      3.065407
  C      -8.977601     -2.771730      3.716397
  C     -10.256789     -3.205366      4.094272
  C     -11.145030     -2.345744      4.738619
  C     -10.787497     -1.020060      5.024757
  C     -11.757939     -0.094756      5.728135
  C     -12.165880     -0.599629      7.096502
  C     -13.483971     -0.993052      7.357838
  C     -13.851953     -1.473015      8.618615
  C     -12.901539     -1.564994      9.636908
  C     -11.581802     -1.174118      9.386941
  C     -11.218680     -0.698175      8.126991
  C      -9.511947     -0.584501      4.644904
  C      -8.622037     -1.446564      4.001153
  C      -3.777422     -6.102012      6.927659
  C      -3.135809     -4.882406      6.261825
  C      -1.840884     -4.380893      6.960354
  C      -0.637070     -5.286762      6.915175
  C      -0.537547     -6.423154      7.736035
  C       0.566399     -7.270251      7.660306
  C       1.619611     -7.010140      6.769954
  C       2.827993     -7.920136      6.718444
  C       3.622571     -7.902565      8.009245
  C       3.690118     -9.036333      8.827881
  C       4.406280     -9.010660     10.028531
  C       5.066152     -7.845982     10.424612
  C       5.005853     -6.708055      9.613515
  C       4.288072     -6.737129      8.417705
  C       1.536239     -5.862887      5.972971
  C       0.428395     -5.015267      6.047000
  H      -4.091856     -2.104982     -0.397732
  H      -2.320419     -2.142077     -0.607248
  H      -3.127609     -0.636345     -0.132824
  H      -3.784293     -1.491645      2.011042
  H      -1.501871     -0.497014      1.728993
  H      -1.769387     -1.487835      3.174510
  H      -0.685111     -3.592639      3.524657
  H       1.202027     -5.107749      2.999567
  H       2.908721     -5.268775     -0.212811
  H       2.831202     -5.920342      1.432588
  H       4.881833     -4.187780     -0.876649
  H       7.020915     -3.043786     -0.339064
  H       7.594442     -2.514934      2.028816
  H       6.010574     -3.138982      3.851119
  H       3.868729     -4.265831      3.308133
  H       1.988199     -2.857979     -0.587739
  H       0.089344     -1.359860     -0.068281
  H      -6.808209     -5.572881      5.799324
  H      -8.347990     -4.689877      5.663360
  H      -8.033779     -6.074784      4.600382
  H      -6.569595     -3.378286      4.640720
  H      -7.433895     -3.166975      2.277311
  H      -8.517154     -4.541311      2.589861
  H     -10.561719     -4.232481      3.877395
  H     -12.133514     -2.709445      5.029757
  H     -11.298117      0.901783      5.820122
  H     -12.660937      0.028803      5.109216
  H     -14.231957     -0.917559      6.564358
  H     -14.885136     -1.772727      8.804802
  H     -13.186735     -1.936135     10.622919
  H     -10.833989     -1.238131     10.180086
  H     -10.184875     -0.398606      7.935505
  H      -9.215493      0.447383      4.849622
  H      -7.636152     -1.076713      3.702475
  H      -4.722380     -6.352516      6.424688
  H      -3.132187     -6.990183      6.913790
  H      -4.000452     -5.873315      7.979440
  H      -3.852194     -4.054557      6.365999
  H      -1.578930     -3.414561      6.502634
  H      -2.114028     -4.176082      8.008684
  H      -1.328167     -6.641483      8.457436
  H       0.624147     -8.140652      8.318683
  H       3.471874     -7.613829      5.879101
  H       2.504326     -8.953053      6.515099
  H       3.178837     -9.951727      8.518768
  H       4.450117     -9.904522     10.653878
  H       5.627741     -7.823518     11.360178
  H       5.521987     -5.794367      9.915009
  H       4.238270     -5.842484      7.791461
  H       2.356501     -5.623525      5.290642
  H       0.396321     -4.123245      5.416967
  N      -4.242020     -2.350024      4.421068
  H      -5.077466     -1.759083      4.375511
  H      -3.525652     -1.861648      4.966005
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.888078057685
  N      -3.165791     -3.480026      1.784453
  C      -2.757957     -4.418319      0.739691
  C      -2.543059     -5.779413      1.360027
  N      -3.591836     -6.021818      2.378621
  C      -4.891828     -6.382773      1.760793
  C      -6.013372     -6.079871      2.736408
  N      -5.768990     -4.781816      3.365020
  Mo     -3.972712     -4.037530      3.489857
  N      -2.935681     -5.053433      4.793529
  C      -2.214996     -6.259089      4.359519
  C      -3.118557     -7.003607      3.388053
  H      -1.963354     -6.908118      5.207756
  H      -1.257742     -5.987934      3.887925
  H      -3.991392     -7.391314      3.929974
  H      -2.604481     -7.848768      2.898472
  H      -6.972692     -6.083277      2.193426
  H      -6.085246     -6.868536      3.507873
  H      -5.007617     -5.755922      0.866271
  H      -4.900450     -7.439956      1.446217
  H      -1.815638     -4.094371      0.272704
  H      -3.516898     -4.456398     -0.062906
  H      -1.573542     -5.785590      1.873529
  H      -2.541885     -6.582967      0.604510
  C      -3.120674     -1.734679     -0.036457
  C      -2.968722     -2.039603      1.454235
  C      -1.619809     -1.527093      2.038139
  C      -0.428913     -2.389469      1.723776
  C      -0.081446     -3.436881      2.588134
  C       0.971423     -4.302874      2.291400
  C       1.726251     -4.138929      1.123236
  C       2.909457     -5.032574      0.823297
  C       4.230399     -4.368992      1.164410
  C       5.135281     -4.009570      0.158817
  C       6.344405     -3.382932      0.474731
  C       6.663488     -3.107689      1.805320
  C       5.766743     -3.463018      2.817981
  C       4.560768     -4.086492      2.498105
  C       1.394978     -3.078137      0.266739
  C       0.335551     -2.219120      0.559302
  C      -7.553487     -5.152568      5.088845
  C      -6.926109     -4.194244      4.076561
  C      -7.963006     -3.640675      3.064156
  C      -8.959963     -2.726694      3.725983
  C     -10.241185     -3.170614      4.083563
  C     -11.134294     -2.328646      4.743802
  C     -10.779816     -1.010904      5.066765
  C     -11.754283     -0.106135      5.790745
  C     -12.168201     -0.649347      7.142429
  C     -13.486464     -1.052766      7.385765
  C     -13.859678     -1.568486      8.630615
  C     -12.914336     -1.686844      9.650627
  C     -11.594422     -1.286223      9.418581
  C     -11.226073     -0.774504      8.174507
  C      -9.502889     -0.564209      4.705499
  C      -8.608109     -1.408616      4.045696
  C      -3.791080     -6.133028      6.890319
  C      -3.165783     -4.892983      6.248633
  C      -1.895448     -4.373222      6.978326
  C      -0.675667     -5.257002      6.936347
  C      -0.565222     -6.398689      7.748109
  C       0.549745     -7.230518      7.670540
  C       1.602224     -6.950545      6.785503
  C       2.819829     -7.847889      6.727772
  C       3.606884     -7.843083      8.022879
  C       3.678649     -8.987158      8.826408
  C       4.388960     -8.972273     10.030504
  C       5.038150     -7.808345     10.445254
  C       4.973759     -6.660239      9.649130
  C       4.262077     -6.678682      8.449757
  C       1.508357     -5.797423      5.998746
  C       0.390089     -4.963760      6.076331
  H      -4.080343     -2.106133     -0.422471
  H      -2.311353     -2.161499     -0.643122
  H      -3.101292     -0.644740     -0.173641
  H      -3.755951     -1.482699      1.978513
  H      -1.467378     -0.499649      1.672582
  H      -1.736325     -1.471297      3.131352
  H      -0.655776     -3.573333      3.507943
  H       1.215365     -5.111304      2.985425
  H       2.909930     -5.303056     -0.243341
  H       2.811486     -5.968221      1.396170
  H       4.891919     -4.227830     -0.884014
  H       7.039042     -3.111615     -0.322412
  H       7.607576     -2.620398      2.054424
  H       6.010646     -3.254312      3.861438
  H       3.860995     -4.353124      3.294622
  H       1.985955     -2.918493     -0.638410
  H       0.102324     -1.398822     -0.123623
  H      -6.798983     -5.526257      5.794614
  H      -8.327734     -4.624886      5.661838
  H      -8.031612     -6.011995      4.597162
  H      -6.539633     -3.330149      4.635327
  H      -7.408379     -3.091791      2.286867
  H      -8.485811     -4.476291      2.574045
  H     -10.543391     -4.192339      3.839731
  H     -12.123935     -2.700543      5.019754
  H     -11.295064      0.887280      5.913099
  H     -12.654328      0.033861      5.171252
  H     -14.230461     -0.956829      6.590948
  H     -14.892932     -1.875571      8.803117
  H     -13.203638     -2.086056     10.624254
  H     -10.850659     -1.370662     10.213434
  H     -10.192200     -0.467421      7.996572
  H      -9.208679      0.462184      4.938380
  H      -7.620639     -1.030719      3.763443
  H      -4.716980     -6.405485      6.364371
  H      -3.122503     -7.003599      6.885103
  H      -4.043240     -5.917078      7.937979
  H      -3.900521     -4.080098      6.345158
  H      -1.645108     -3.394739      6.540610
  H      -2.190541     -4.192472      8.025041
  H      -1.356339     -6.632987      8.463719
  H       0.616495     -8.105240      8.322045
  H       3.466136     -7.522195      5.897659
  H       2.507203     -8.880343      6.505726
  H       3.176072     -9.901982      8.502287
  H       4.436629     -9.873990     10.643937
  H       5.595026     -7.794482     11.383650
  H       5.482117     -5.747232      9.964989
  H       4.209504     -5.776545      7.834843
  H       2.328934     -5.541119      5.323320
  H       0.349867     -4.064195      5.458005
  N      -4.196636     -2.324690      4.398684
  H      -5.038472     -1.741616      4.382332
  H      -3.460656     -1.827180      4.907856
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.888207360553
  N      -3.139902     -3.468251      1.769488
  C      -2.738918     -4.411902      0.727713
  C      -2.534968     -5.773886      1.349392
  N      -3.582490     -6.005492      2.371077
  C      -4.885869     -6.356021      1.756322
  C      -6.004196     -6.042699      2.731797
  N      -5.751037     -4.744861      3.356962
  Mo     -3.948606     -4.015250      3.478020
  N      -2.928627     -5.041522      4.784729
  C      -2.205021     -6.243091      4.347534
  C      -3.113952     -6.988605      3.381474
  H      -1.940055     -6.889109      5.193798
  H      -1.254715     -5.963491      3.867312
  H      -3.987995     -7.368315      3.926604
  H      -2.606098     -7.838254      2.892968
  H      -6.962578     -6.040169      2.186927
  H      -6.083833     -6.828313      3.505558
  H      -4.996636     -5.728810      0.861493
  H      -4.904047     -7.413363      1.442369
  H      -1.792919     -4.096054      0.262118
  H      -3.497010     -4.442886     -0.075892
  H      -1.563854     -5.789338      1.859062
  H      -2.544010     -6.578112      0.594549
  C      -3.108223     -1.734828     -0.065200
  C      -2.945189     -2.030870      1.425795
  C      -1.589046     -1.518990      1.995451
  C      -0.407269     -2.395481      1.687058
  C      -0.063580     -3.434226      2.562992
  C       0.977861     -4.314432      2.269474
  C       1.724784     -4.173964      1.093414
  C       2.896493     -5.083531      0.797950
  C       4.223118     -4.446772      1.166917
  C       5.141963     -4.077759      0.177911
  C       6.356430     -3.475528      0.518458
  C       6.666997     -3.234598      1.857426
  C       5.756356     -3.599725      2.853619
  C       4.545112     -4.198885      2.509171
  C       1.398162     -3.121341      0.225653
  C       0.349948     -2.248121      0.514908
  C      -7.533260     -5.107354      5.082051
  C      -6.902595     -4.150284      4.070585
  C      -7.937801     -3.586680      3.062137
  C      -8.941277     -2.688000      3.734847
  C     -10.223147     -3.142113      4.075886
  C     -11.120232     -2.317503      4.751837
  C     -10.769598     -1.007238      5.106728
  C     -11.747351     -0.122711      5.850630
  C     -12.162452     -0.700622      7.187307
  C     -13.479672     -1.114175      7.417415
  C     -13.853850     -1.662286      8.647762
  C     -12.910546     -1.803312      9.666355
  C     -11.591698     -1.392765      9.447562
  C     -11.222350     -0.848717      8.217899
  C      -9.492918     -0.549481      4.759845
  C      -8.593828     -1.376790      4.085058
  C      -3.815999     -6.164841      6.847162
  C      -3.205263     -4.903842      6.234319
  C      -1.965212     -4.365357      7.001877
  C      -0.727276     -5.222873      6.961000
  C      -0.600119     -6.370004      7.762208
  C       0.527238     -7.183729      7.677716
  C       1.574629     -6.880508      6.794567
  C       2.802721     -7.762354      6.724223
  C       3.590177     -7.769038      8.018523
  C       3.673598     -8.923114      8.806037
  C       4.385731     -8.918129     10.008814
  C       5.024839     -7.754357     10.438313
  C       4.948713     -6.596216      9.658299
  C       4.235364     -6.604860      8.460161
  C       1.464728     -5.720934      6.020070
  C       0.334518     -4.904607      6.105816
  H      -4.074694     -2.099903     -0.439744
  H      -2.308993     -2.172658     -0.676991
  H      -3.080810     -0.646087     -0.209309
  H      -3.727077     -1.469411      1.952868
  H      -1.430176     -0.498189      1.614692
  H      -1.699144     -1.446407      3.088121
  H      -0.631881     -3.553090      3.488754
  H       1.219847     -5.116960      2.970665
  H       2.907915     -5.338514     -0.272198
  H       2.774643     -6.025006      1.356284
  H       4.905273     -4.269252     -0.871489
  H       7.061956     -3.196297     -0.266056
  H       7.615272     -2.766425      2.125782
  H       5.993585     -3.418131      3.903495
  H       3.834755     -4.473430      3.293231
  H       1.983507     -2.980482     -0.686040
  H       0.118837     -1.435009     -0.176995
  H      -6.778963     -5.491610      5.782269
  H      -8.300009     -4.576155      5.661415
  H      -8.021768     -5.959608      4.588613
  H      -6.509342     -3.289672      4.630326
  H      -7.383391     -3.024041      2.294759
  H      -8.454304     -4.417717      2.558218
  H     -10.522028     -4.158634      3.808161
  H     -12.109806     -2.697453      5.016035
  H     -11.290299      0.868016      5.998817
  H     -12.646614      0.030613      5.233431
  H     -14.222060     -1.000734      6.623671
  H     -14.886283     -1.976979      8.810118
  H     -13.200584     -2.227983     10.628738
  H     -10.849619     -1.494694     10.241697
  H     -10.189296     -0.533898      8.050110
  H      -9.201833      0.471850      5.016827
  H      -7.606112     -0.990735      3.815929
  H      -4.714721     -6.462713      6.289013
  H      -3.121406     -7.014358      6.861210
  H      -4.109244     -5.961965      7.886464
  H      -3.960396     -4.108148      6.317691
  H      -1.729208     -3.372808      6.588875
  H      -2.284382     -4.213779      8.046021
  H      -1.388277     -6.622718      8.474497
  H       0.607600     -8.063172      8.320973
  H       3.445748     -7.416389      5.899783
  H       2.502276     -8.794481      6.484837
  H       3.179203     -9.837842      8.469909
  H       4.442799     -9.827587     10.609585
  H       5.583047     -7.748432     11.375809
  H       5.449443     -5.683276      9.985693
  H       4.173929     -5.695191      7.857619
  H       2.281643     -5.445530      5.348005
  H       0.280812     -3.997638      5.499930
  N      -4.157411     -2.297482      4.380566
  H      -5.000407     -1.716203      4.381944
  H      -3.411551     -1.801148      4.876158
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.888302807874
  N      -3.120409     -3.466083      1.775756
  C      -2.723648     -4.411111      0.734040
  C      -2.527846     -5.775298      1.353222
  N      -3.575212     -6.001853      2.376113
  C      -4.880308     -6.344191      1.760888
  C      -5.997300     -6.024754      2.735611
  N      -5.739377     -4.727042      3.359892
  Mo     -3.931848     -4.010004      3.484328
  N      -2.929443     -5.049206      4.793198
  C      -2.202937     -6.247023      4.353125
  C      -3.111485     -6.990066      3.384151
  H      -1.930878     -6.892001      5.197844
  H      -1.256259     -5.959150      3.871029
  H      -3.987803     -7.367109      3.927073
  H      -2.607061     -7.840323      2.893274
  H      -6.955261     -6.018472      2.189905
  H      -6.081625     -6.808881      3.510251
  H      -4.986616     -5.715994      0.866252
  H      -4.903965     -7.401268      1.446267
  H      -1.774852     -4.099036      0.271273
  H      -3.480578     -4.434608     -0.070827
  H      -1.555589     -5.799328      1.860034
  H      -2.544439     -6.578108      0.596916
  C      -3.107209     -1.736785     -0.064183
  C      -2.928454     -2.030072      1.425342
  C      -1.565210     -1.517565      1.979670
  C      -0.388406     -2.399788      1.669231
  C      -0.043562     -3.435318      2.548168
  C       0.990477     -4.322351      2.251037
  C       1.729445     -4.192047      1.068816
  C       2.892469     -5.111497      0.770628
  C       4.222156     -4.502345      1.173778
  C       5.153158     -4.109034      0.205880
  C       6.370411     -3.531509      0.576971
  C       6.671936     -3.340296      1.925831
  C       5.749362     -3.730192      2.901108
  C       4.535243     -4.304420      2.526176
  C       1.402782     -3.141784      0.198539
  C       0.361430     -2.261722      0.491343
  C      -7.525988     -5.081193      5.078792
  C      -6.889499     -4.126051      4.069093
  C      -7.918969     -3.555848      3.059235
  C      -8.926995     -2.664240      3.734448
  C     -10.209304     -3.123458      4.066288
  C     -11.108767     -2.307690      4.749376
  C     -10.760493     -1.001177      5.119738
  C     -11.740031     -0.127384      5.873674
  C     -12.152914     -0.722044      7.203605
  C     -13.468826     -1.141570      7.429543
  C     -13.840848     -1.705616      8.653129
  C     -12.896719     -1.856704      9.669236
  C     -11.579224     -1.440155      9.454750
  C     -11.212013     -0.880249      8.231773
  C      -9.484163     -0.537664      4.780086
  C      -8.582240     -1.356521      4.099180
  C      -3.847469     -6.214261      6.821203
  C      -3.251271     -4.933982      6.235946
  C      -2.042430     -4.378882      7.041021
  C      -0.784206     -5.205221      6.992283
  C      -0.631042     -6.360429      7.776844
  C       0.511076     -7.151077      7.674881
  C       1.546758     -6.816204      6.789475
  C       2.788493     -7.676267      6.695705
  C       3.585766     -7.694691      7.983423
  C       3.692223     -8.860752      8.749927
  C       4.414662     -8.866458      9.946322
  C       5.041054     -7.701548     10.390505
  C       4.941753     -6.531312      9.631692
  C       4.218242     -6.529371      8.439848
  C       1.411463     -5.647426      6.033293
  C       0.266764     -4.854164      6.137044
  H      -4.079780     -2.097505     -0.426826
  H      -2.317725     -2.179356     -0.684991
  H      -3.076406     -0.648533     -0.210823
  H      -3.704793     -1.467939      1.959615
  H      -1.405669     -0.500574      1.589301
  H      -1.666225     -1.434088      3.072420
  H      -0.605422     -3.548054      3.478176
  H       1.233935     -5.124103      2.952459
  H       2.916771     -5.342192     -0.304587
  H       2.748239     -6.063289      1.305563
  H       4.923512     -4.261579     -0.851312
  H       7.085340     -3.232673     -0.191500
  H       7.622488     -2.891692      2.218050
  H       5.979548     -3.587902      3.958492
  H       3.816155     -4.599295      3.294467
  H       1.981691     -3.009133     -0.718339
  H       0.128523     -1.451146     -0.202783
  H      -6.772958     -5.474171      5.775557
  H      -8.287606     -4.547251      5.662111
  H      -8.022361     -5.927499      4.583167
  H      -6.492776     -3.268422      4.631187
  H      -7.361427     -2.987178      2.298727
  H      -8.431306     -4.383951      2.546377
  H     -10.505836     -4.137357      3.786795
  H     -12.098206     -2.691560      5.007774
  H     -11.285225      0.862495      6.033292
  H     -12.640157      0.030925      5.259160
  H     -14.211858     -1.020486      6.637704
  H     -14.872284     -2.024894      8.812165
  H     -13.185013     -2.293963     10.626375
  H     -10.836563     -1.549766     10.247169
  H     -10.179949     -0.560776      8.067392
  H      -9.195253      0.481201      5.048557
  H      -7.594420     -0.966425      3.836969
  H      -4.715838     -6.537636      6.230587
  H      -3.127603     -7.041618      6.859795
  H      -4.184468     -6.023713      7.849385
  H      -4.026311     -4.155910      6.305729
  H      -1.825928     -3.370361      6.657393
  H      -2.381813     -4.263077      8.083187
  H      -1.411099     -6.638015      8.488684
  H       0.612166     -8.037873      8.304785
  H       3.420467     -7.304925      5.873733
  H       2.503225     -8.708239      6.437979
  H       3.207961     -9.776340      8.401925
  H       4.489799     -9.785280     10.530438
  H       5.607296     -7.704137     11.323063
  H       5.432487     -5.617324      9.970717
  H       4.138739     -5.610417      7.853932
  H       2.218791     -5.347047      5.360513
  H       0.191108     -3.938850      5.546480
  N      -4.131886     -2.291750      4.387688
  H      -4.969361     -1.702707      4.388204
  H      -3.378448     -1.796591      4.872784
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.888422063812
  N      -3.110682     -3.455216      1.798751
  C      -2.716785     -4.392366      0.748771
  C      -2.525007     -5.762871      1.355017
  N      -3.572215     -5.995407      2.377205
  C      -4.878315     -6.328741      1.758156
  C      -5.994666     -6.012418      2.734557
  N      -5.734869     -4.718241      3.367061
  Mo     -3.923434     -4.011985      3.502525
  N      -2.935699     -5.072010      4.805420
  C      -2.207269     -6.264622      4.355835
  C      -3.111790     -6.997061      3.374400
  H      -1.933012     -6.914818      5.195703
  H      -1.261624     -5.967496      3.877616
  H      -3.990343     -7.379846      3.909481
  H      -2.608127     -7.841482      2.873172
  H      -6.953306     -6.001457      2.190195
  H      -6.079789     -6.800968      3.504512
  H      -4.982017     -5.694303      0.867626
  H      -4.904094     -7.383549      1.436265
  H      -1.766892     -4.077478      0.289985
  H      -3.473532     -4.404700     -0.056453
  H      -1.551623     -5.796112      1.859250
  H      -2.546365     -6.558619      0.591353
  C      -3.107323     -1.710880     -0.026575
  C      -2.914653     -2.017608      1.458412
  C      -1.543278     -1.515705      2.003614
  C      -0.374031     -2.403901      1.682218
  C      -0.038202     -3.451852      2.549681
  C       0.983492     -4.347949      2.239720
  C       1.721476     -4.213662      1.057074
  C       2.869215     -5.147960      0.745789
  C       4.204001     -4.589611      1.202398
  C       5.153889     -4.154273      0.271467
  C       6.375912     -3.622305      0.691428
  C       6.664086     -3.520581      2.052859
  C       5.723270     -3.954105      2.991453
  C       4.504082     -4.481919      2.567819
  C       1.406138     -3.149342      0.199856
  C       0.375046     -2.260961      0.504626
  C      -7.530733     -5.072795      5.072946
  C      -6.886629     -4.115039      4.070255
  C      -7.907420     -3.536914      3.057011
  C      -8.919431     -2.648812      3.730855
  C     -10.202716     -3.110842      4.054982
  C     -11.105608     -2.299125      4.738207
  C     -10.759868     -0.994007      5.116066
  C     -11.742958     -0.125302      5.871178
  C     -12.156301     -0.726590      7.198036
  C     -13.471704     -1.149551      7.420612
  C     -13.844110     -1.720219      8.640947
  C     -12.900920     -1.874512      9.657391
  C     -11.584007     -1.454458      9.446411
  C     -11.216418     -0.887984      8.226597
  C      -9.482809     -0.527589      4.783428
  C      -8.577246     -1.342551      4.102672
  C      -3.870579     -6.275428      6.806924
  C      -3.290239     -4.978765      6.242627
  C      -2.107549     -4.408991      7.076672
  C      -0.826500     -5.197601      7.007804
  C      -0.634557     -6.361906      7.769883
  C       0.527726     -7.119136      7.642712
  C       1.545127     -6.739930      6.753943
  C       2.808661     -7.563698      6.631688
  C       3.620079     -7.586414      7.910243
  C       3.765301     -8.763801      8.652603
  C       4.501125     -8.773880      9.840731
  C       5.102321     -7.601972     10.300852
  C       4.964127     -6.420254      9.566385
  C       4.227347     -6.414045      8.382739
  C       1.370945     -5.561506      6.020867
  C       0.205992     -4.802672      6.149133
  H      -4.085913     -2.062529     -0.382034
  H      -2.327328     -2.152309     -0.660243
  H      -3.071693     -0.621633     -0.164690
  H      -3.683180     -1.457527      2.005775
  H      -1.379719     -0.498577      1.615222
  H      -1.635796     -1.433228      3.097357
  H      -0.598388     -3.569912      3.479550
  H       1.218848     -5.161568      2.930084
  H       2.911752     -5.334306     -0.337275
  H       2.689680     -6.117293      1.236799
  H       4.934717     -4.236755     -0.795668
  H       7.105357     -3.289375     -0.048855
  H       7.618591     -3.108306      2.383156
  H       5.943168     -3.882830      4.058172
  H       3.772325     -4.814199      3.308255
  H       1.983420     -3.013899     -0.717608
  H       0.148151     -1.441071     -0.180519
  H      -6.779697     -5.475613      5.766427
  H      -8.289636     -4.539633      5.660370
  H      -8.032156     -5.912384      4.570846
  H      -6.489257     -3.262401      4.639646
  H      -7.343786     -2.964781      2.303658
  H      -8.416805     -4.361353      2.535149
  H     -10.496889     -4.123525      3.768835
  H     -12.095795     -2.684675      4.991032
  H     -11.291128      0.865158      6.035458
  H     -12.642757      0.033148      5.256249
  H     -14.214034     -1.026160      6.628484
  H     -14.875144     -2.042153      8.797147
  H     -13.189434     -2.317069     10.612013
  H     -10.842091     -1.566490     10.239173
  H     -10.184713     -0.565894      8.065145
  H      -9.196322      0.490458      5.057443
  H      -7.588842     -0.950375      3.846010
  H      -4.713191     -6.621408      6.192416
  H      -3.129238     -7.082380      6.867497
  H      -4.242973     -6.095397      7.824739
  H      -4.082907     -4.217545      6.304010
  H      -1.918189     -3.383763      6.724385
  H      -2.457384     -4.333971      8.118862
  H      -1.400575     -6.672970      8.483250
  H       0.659541     -8.014081      8.255118
  H       3.422011     -7.159001      5.811270
  H       2.548912     -8.597521      6.355090
  H       3.300769     -9.684724      8.291985
  H       4.606470     -9.701646     10.405710
  H       5.679031     -7.608018     11.226937
  H       5.434834     -5.500574      9.918131
  H       4.117056     -5.486131      7.816240
  H       2.163056     -5.226525      5.346347
  H       0.097922     -3.879469      5.576258
  N      -4.118728     -2.300718      4.421779
  H      -4.954398     -1.709270      4.435394
  H      -3.367244     -1.822338      4.926545
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.888706157785
  N      -3.122323     -3.460725      1.841544
  C      -2.732630     -4.379451      0.772979
  C      -2.540116     -5.761173      1.352942
  N      -3.584866     -6.011583      2.374805
  C      -4.893670     -6.333285      1.752022
  C      -6.006935     -6.028887      2.736255
  N      -5.745334     -4.742028      3.385994
  Mo     -3.929315     -4.048835      3.536863
  N      -2.952024     -5.142404      4.820678
  C      -2.224393     -6.327426      4.350832
  C      -3.124043     -7.037687      3.348225
  H      -1.951493     -6.990797      5.180644
  H      -1.278010     -6.019750      3.880787
  H      -4.003734     -7.435360      3.870612
  H      -2.620637     -7.868286      2.824961
  H      -6.969293     -6.011628      2.199070
  H      -6.086606     -6.828158      3.495682
  H      -4.998820     -5.686808      0.870318
  H      -4.919881     -7.383445      1.415718
  H      -1.784821     -4.054276      0.317116
  H      -3.492650     -4.375955     -0.029198
  H      -1.564292     -5.805696      1.852112
  H      -2.566074     -6.542967      0.575136
  C      -3.129238     -1.686033      0.048495
  C      -2.922668     -2.018468      1.526145
  C      -1.546327     -1.527110      2.068602
  C      -0.379437     -2.413461      1.734199
  C      -0.056595     -3.480853      2.582639
  C       0.959267     -4.378319      2.261314
  C       1.708469     -4.224979      1.087382
  C       2.847084     -5.167366      0.764897
  C       4.175796     -4.673050      1.305574
  C       5.154027     -4.164522      0.443206
  C       6.370244     -3.689378      0.941138
  C       6.625384     -3.720690      2.312763
  C       5.657235     -4.230141      3.182987
  C       4.443338     -4.699607      2.681833
  C       1.408359     -3.139538      0.251142
  C       0.379740     -2.250686      0.566054
  C      -7.555620     -5.097686      5.073136
  C      -6.900457     -4.136760      4.079969
  C      -7.907891     -3.549446      3.059934
  C      -8.916964     -2.650747      3.724125
  C     -10.203741     -3.103520      4.048443
  C     -11.105571     -2.279728      4.718645
  C     -10.754926     -0.971667      5.082750
  C     -11.737893     -0.089245      5.822063
  C     -12.155271     -0.670249      7.156874
  C     -13.472901     -1.084485      7.383907
  C     -13.849295     -1.636614      8.611622
  C     -12.907951     -1.780790      9.631468
  C     -11.588915     -1.369233      9.416209
  C     -11.217398     -0.821307      8.188950
  C      -9.473936     -0.515338      4.750919
  C      -8.569321     -1.342406      4.083199
  C      -3.885111     -6.392192      6.799207
  C      -3.327749     -5.077035      6.254349
  C      -2.167889     -4.492964      7.111588
  C      -0.857320     -5.226063      6.999289
  C      -0.601158     -6.403378      7.721525
  C       0.590702     -7.105033      7.550306
  C       1.574605     -6.653487      6.657355
  C       2.872741     -7.412696      6.489525
  C       3.708556     -7.434151      7.752285
  C       3.922079     -8.624385      8.456849
  C       4.679502     -8.634504      9.631478
  C       5.234437     -7.449505     10.115949
  C       5.027803     -6.254729      9.419522
  C       4.269530     -6.248622      8.249323
  C       1.335157     -5.462322      5.963660
  C       0.140371     -4.761358      6.133722
  H      -4.111206     -2.031725     -0.304041
  H      -2.355098     -2.115531     -0.600972
  H      -3.095067     -0.594530     -0.071982
  H      -3.684758     -1.467499      2.091252
  H      -1.382108     -0.506262      1.690114
  H      -1.634013     -1.453356      3.163765
  H      -0.622609     -3.615819      3.506029
  H       1.182634     -5.208522      2.935847
  H       2.927560     -5.289888     -0.324970
  H       2.624811     -6.159497      1.188503
  H       4.960961     -4.142754     -0.632000
  H       7.121730     -3.297625      0.253428
  H       7.575792     -3.354204      2.703576
  H       5.851667     -4.264847      4.256600
  H       3.692993     -5.097769      3.369314
  H       1.992415     -2.989161     -0.659770
  H       0.162019     -1.415792     -0.103991
  H      -6.807221     -5.511537      5.763503
  H      -8.312616     -4.566021      5.664372
  H      -8.061489     -5.929861      4.562609
  H      -6.503218     -3.291060      4.659769
  H      -7.332836     -2.984314      2.309863
  H      -8.420987     -4.369625      2.534429
  H     -10.501516     -4.117410      3.770216
  H     -12.099214     -2.656783      4.971033
  H     -11.284680      0.902846      5.972579
  H     -12.636387      0.062137      5.203355
  H     -14.213864     -0.969034      6.589154
  H     -14.882024     -1.951881      8.770821
  H     -13.199455     -2.208916     10.591842
  H     -10.848362     -1.473383     10.211437
  H     -10.183959     -0.505917      8.024704
  H      -9.184317      0.504729      5.014218
  H      -7.578203     -0.957815      3.825242
  H      -4.705179     -6.760884      6.167347
  H      -3.121059     -7.176574      6.876972
  H      -4.286522     -6.225716      7.808405
  H      -4.140029     -4.336430      6.316021
  H      -2.021365     -3.447207      6.801407
  H      -2.515157     -4.474660      8.156797
  H      -1.340660     -6.768288      8.437764
  H       0.773123     -8.011541      8.132074
  H       3.450829     -6.955152      5.671109
  H       2.656858     -8.449037      6.185827
  H       3.493529     -9.555266      8.077352
  H       4.837897     -9.572487     10.166591
  H       5.828030     -7.455444     11.031400
  H       5.461568     -5.324494      9.790777
  H       4.104741     -5.310462      7.713479
  H       2.099329     -5.071601      5.286812
  H      -0.020635     -3.828701      5.589311
  N      -4.118297     -2.354046      4.491929
  H      -4.946757     -1.752857      4.516364
  H      -3.366152     -1.895244      5.013965
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.889011998260
  N      -3.153373     -3.477403      1.898654
  C      -2.768200     -4.365252      0.801400
  C      -2.568769     -5.761627      1.341603
  N      -3.608652     -6.043272      2.361613
  C      -4.921391     -6.352442      1.736151
  C      -6.029509     -6.071186      2.734045
  N      -5.767125     -4.796713      3.410531
  Mo     -3.948470     -4.114083      3.580646
  N      -2.973328     -5.251711      4.828951
  C      -2.245319     -6.422764      4.326331
  C      -3.140648     -7.101174      3.298079
  H      -1.976442     -7.108640      5.138931
  H      -1.296885     -6.102174      3.868385
  H      -4.018618     -7.523895      3.804059
  H      -2.635194     -7.908808      2.742729
  H      -6.997813     -6.046002      2.208783
  H      -6.097765     -6.887837      3.476180
  H      -5.032976     -5.687832      0.868783
  H      -4.945699     -7.395079      1.377656
  H      -1.825832     -4.021811      0.348098
  H      -3.534634     -4.342664      0.005676
  H      -1.590470     -5.816993      1.835355
  H      -2.596270     -6.522499      0.543434
  C      -3.165553     -1.654275      0.159377
  C      -2.948863     -2.027421      1.625987
  C      -1.569593     -1.552133      2.173479
  C      -0.402099     -2.429219      1.816903
  C      -0.092418     -3.525036      2.633914
  C       0.923524     -4.415399      2.297065
  C       1.690248     -4.226263      1.138540
  C       2.828268     -5.165231      0.799115
  C       4.140517     -4.739208      1.430495
  C       5.141261     -4.133110      0.661361
  C       6.341299     -3.718666      1.245900
  C       6.558558     -3.910642      2.611408
  C       5.569060     -4.520846      3.388056
  C       4.371223     -4.928808      2.800806
  C       1.403862     -3.112285      0.335186
  C       0.371827     -2.230842      0.664704
  C      -7.593914     -5.158393      5.078178
  C      -6.926144     -4.192203      4.097655
  C      -7.918621     -3.593104      3.071186
  C      -8.916145     -2.671374      3.721320
  C     -10.209527     -3.101550      4.051815
  C     -11.104110     -2.250989      4.698400
  C     -10.738826     -0.938402      5.032456
  C     -11.716152     -0.024760      5.740891
  C     -12.145093     -0.561932      7.090585
  C     -13.469037     -0.952453      7.324864
  C     -13.856930     -1.463277      8.567044
  C     -12.920889     -1.589399      9.594602
  C     -11.595642     -1.201364      9.372156
  C     -11.212743     -0.694653      8.130414
  C      -9.449933     -0.506439      4.697913
  C      -8.552707     -1.360045      4.053252
  C      -3.881694     -6.564788      6.780494
  C      -3.355229     -5.225943      6.261876
  C      -2.213513     -4.631823      7.137100
  C      -0.871853     -5.295799      6.972415
  C      -0.539460     -6.486953      7.639233
  C       0.687084     -7.113412      7.420602
  C       1.631202     -6.567828      6.536872
  C       2.970657     -7.238126      6.321685
  C       3.827457     -7.252801      7.570604
  C       4.124857     -8.452425      8.227638
  C       4.899541     -8.458529      9.391338
  C       5.388260     -7.259609      9.912470
  C       5.097721     -6.055301      9.263635
  C       4.322259     -6.053394      8.104331
  C       1.313794     -5.363858      5.897915
  C       0.083994     -4.741224      6.111288
  H      -4.148370     -1.994038     -0.197238
  H      -2.393114     -2.061863     -0.506875
  H      -3.135924     -0.559647      0.067799
  H      -3.705462     -1.491682      2.212763
  H      -1.406986     -0.522419      1.818629
  H      -1.654170     -1.502015      3.270641
  H      -0.667861     -3.689260      3.546248
  H       1.134259     -5.266008      2.950039
  H       2.953027     -5.211253     -0.292501
  H       2.571942     -6.180860      1.139720
  H       4.978208     -3.985284     -0.409045
  H       7.110621     -3.249287      0.629987
  H       7.496837     -3.592870      3.068954
  H       5.734684     -4.684298      4.454924
  H       3.607615     -5.413770      3.413839
  H       1.999002     -2.933308     -0.563511
  H       0.163883     -1.374351      0.018870
  H      -6.849383     -5.582259      5.767226
  H      -8.351733     -4.629629      5.671236
  H      -8.100944     -5.983878      4.557173
  H      -6.529262     -3.355197      4.690175
  H      -7.329058     -3.043002      2.321010
  H      -8.442982     -4.407057      2.546421
  H     -10.518830     -4.117308      3.792989
  H     -12.104339     -2.608843      4.953606
  H     -11.254332      0.967341      5.863877
  H     -12.610751      0.117446      5.114178
  H     -14.205939     -0.850731      6.524169
  H     -14.894477     -1.760181      8.731342
  H     -13.221249     -1.985145     10.566263
  H     -10.859038     -1.291548     10.172993
  H     -10.174477     -0.397538      7.961339
  H      -9.149395      0.516284      4.938484
  H      -7.555959     -0.993681      3.789715
  H      -4.687710     -6.947478      6.138386
  H      -3.095789     -7.328063      6.856827
  H      -4.297992     -6.423162      7.787736
  H      -4.188307     -4.510047      6.337799
  H      -2.118291     -3.566434      6.876731
  H      -2.548329     -4.677997      8.185173
  H      -1.246923     -6.922202      8.349140
  H       0.928679     -8.032552      7.959784
  H       3.504333     -6.714571      5.512484
  H       2.814933     -8.274201      5.982066
  H       3.747788     -9.393845      7.819912
  H       5.123124     -9.404027      9.889034
  H       5.995287     -7.261983     10.819289
  H       5.478888     -5.113926      9.663989
  H       4.090695     -5.107938      7.606759
  H       2.044842     -4.900394      5.230832
  H      -0.137960     -3.799878      5.604459
  N      -4.129378     -2.446807      4.589498
  H      -4.952538     -1.839814      4.639147
  H      -3.375406     -2.011329      5.129088
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.889163424864
  N      -3.203900     -3.492714      1.925265
  C      -2.823677     -4.354788      0.805132
  C      -2.607700     -5.758815      1.317941
  N      -3.639353     -6.069471      2.338100
  C      -4.955207     -6.379624      1.717295
  C      -6.056542     -6.122053      2.729757
  N      -5.796579     -4.856003      3.422552
  Mo     -3.982001     -4.166355      3.599367
  N      -2.986713     -5.324022      4.814256
  C      -2.258407     -6.484047      4.287382
  C      -3.154729     -7.143029      3.247949
  H      -1.997123     -7.189050      5.086163
  H      -1.306373     -6.160698      3.837578
  H      -4.025783     -7.589420      3.746386
  H      -2.643673     -7.931208      2.670377
  H      -7.031132     -6.096533      2.217112
  H      -6.108146     -6.951255      3.459711
  H      -5.080140     -5.703681      0.860553
  H      -4.973976     -7.417097      1.344281
  H      -1.890785     -3.994307      0.346478
  H      -3.600096     -4.326500      0.019199
  H      -1.627732     -5.811638      1.808860
  H      -2.629854     -6.505864      0.506791
  C      -3.201956     -1.622289      0.238176
  C      -2.993049     -2.035938      1.695247
  C      -1.616173     -1.578688      2.260517
  C      -0.444445     -2.436962      1.869847
  C      -0.134448     -3.569008      2.637681
  C       0.891687     -4.436376      2.270703
  C       1.670641     -4.186598      1.131327
  C       2.825251     -5.095190      0.763029
  C       4.119088     -4.695073      1.446262
  C       5.117008     -4.004275      0.747663
  C       6.296697     -3.611392      1.386719
  C       6.495611     -3.908397      2.736699
  C       5.508790     -4.603566      3.442612
  C       4.332080     -4.991040      2.800624
  C       1.382752     -3.038747      0.378272
  C       0.338951     -2.181324      0.735908
  C      -7.625612     -5.225557      5.090469
  C      -6.957898     -4.256943      4.112081
  C      -7.949996     -3.659490      3.084331
  C      -8.932265     -2.713112      3.722476
  C     -10.228474     -3.120590      4.071631
  C     -11.112613     -2.241755      4.695006
  C     -10.733270     -0.923052      4.987881
  C     -11.701411      0.023694      5.664928
  C     -12.135549     -0.460935      7.032876
  C     -13.464062     -0.827721      7.280868
  C     -13.857552     -1.288514      8.541017
  C     -12.922521     -1.387883      9.572917
  C     -11.592656     -1.023582      9.336553
  C     -11.204228     -0.566764      8.076953
  C      -9.439921     -0.515337      4.639362
  C      -8.553629     -1.396715      4.016532
  C      -3.840063     -6.650695      6.778100
  C      -3.323459     -5.307776      6.257469
  C      -2.159542     -4.720862      7.106743
  C      -0.817749     -5.380821      6.926953
  C      -0.471314     -6.571892      7.586713
  C       0.766683     -7.177781      7.371699
  C       1.709006     -6.610537      6.499669
  C       3.064958     -7.252041      6.296976
  C       3.914162     -7.231469      7.551489
  C       4.234906     -8.416654      8.224115
  C       5.000987     -8.391804      9.393638
  C       5.457962     -7.175684      9.904741
  C       5.144285     -5.985746      9.239853
  C       4.377324     -6.014743      8.074863
  C       1.374384     -5.409723      5.862373
  C       0.133150     -4.808509      6.071373
  H      -4.179576     -1.959067     -0.135391
  H      -2.420696     -2.006016     -0.432465
  H      -3.178601     -0.525281      0.176430
  H      -3.750513     -1.514186      2.293729
  H      -1.458161     -0.535261      1.945650
  H      -1.701392     -1.571455      3.358842
  H      -0.715053     -3.778150      3.537872
  H       1.100626     -5.311679      2.890999
  H       2.970672     -5.078715     -0.327118
  H       2.574178     -6.130903      1.041306
  H       4.968249     -3.772836     -0.310135
  H       7.064776     -3.075965      0.825265
  H       7.418061     -3.607030      3.236011
  H       5.660264     -4.850378      4.495876
  H       3.571062     -5.544124      3.356668
  H       1.986542     -2.811487     -0.503838
  H       0.132866     -1.296816      0.128027
  H      -6.881867     -5.641991      5.785051
  H      -8.390319     -4.699180      5.677272
  H      -8.123403     -6.056560      4.568874
  H      -6.563302     -3.420124      4.706126
  H      -7.356640     -3.127423      2.324004
  H      -8.488488     -4.472984      2.573121
  H     -10.549318     -4.140270      3.843134
  H     -12.116190     -2.581706      4.962316
  H     -11.230566      1.015527      5.752502
  H     -12.594576      0.152574      5.033067
  H     -14.200166     -0.746277      6.476845
  H     -14.898619     -1.567122      8.715795
  H     -13.227265     -1.744196     10.558550
  H     -10.856638     -1.093239     10.140204
  H     -10.162454     -0.288029      7.897456
  H      -9.128030      0.510913      4.849490
  H      -7.553862     -1.048514      3.739185
  H      -4.674575     -7.016559      6.162489
  H      -3.059632     -7.422890      6.813283
  H      -4.216778     -6.519278      7.802442
  H      -4.153094     -4.592435      6.365092
  H      -2.067745     -3.655251      6.845106
  H      -2.475937     -4.764943      8.160693
  H      -1.174872     -7.022085      8.291528
  H       1.018337     -8.096750      7.907014
  H       3.590157     -6.724927      5.484828
  H       2.936280     -8.295769      5.969355
  H       3.882841     -9.371385      7.824657
  H       5.242648     -9.326320      9.903834
  H       6.058207     -7.153370     10.815986
  H       5.500353     -5.031061      9.632229
  H       4.127450     -5.080449      7.564765
  H       2.101820     -4.929840      5.203253
  H      -0.098699     -3.869208      5.564494
  N      -4.159129     -2.521852      4.647970
  H      -4.981172     -1.914834      4.713996
  H      -3.398550     -2.085999      5.178013
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.889540768931
  N      -3.206002     -3.483041      1.920120
  C      -2.838906     -4.331754      0.785393
  C      -2.616935     -5.741686      1.280051
  N      -3.639302     -6.065657      2.305684
  C      -4.960431     -6.370021      1.693913
  C      -6.052346     -6.120995      2.718570
  N      -5.788201     -4.857986      3.414549
  Mo     -3.972084     -4.175563      3.591600
  N      -2.981670     -5.354546      4.787457
  C      -2.248074     -6.502290      4.244069
  C      -3.145460     -7.150562      3.198069
  H      -1.981448     -7.217155      5.032017
  H      -1.299725     -6.168059      3.795072
  H      -4.011972     -7.610486      3.692197
  H      -2.631463     -7.926659      2.606649
  H      -7.031278     -6.094771      2.214390
  H      -6.095026     -6.954383      3.444348
  H      -5.092889     -5.686629      0.844212
  H      -4.983700     -7.404357      1.312655
  H      -1.911868     -3.966454      0.319074
  H      -3.624869     -4.294860      0.009273
  H      -1.632674     -5.797606      1.762641
  H      -2.644058     -6.479219      0.460412
  C      -3.213447     -1.587266      0.258090
  C      -2.997601     -2.023201      1.707660
  C      -1.617143     -1.575122      2.272386
  C      -0.450706     -2.429245      1.856645
  C      -0.145816     -3.587681      2.587374
  C       0.875917     -4.447541      2.191637
  C       1.658723     -4.161765      1.063985
  C       2.811520     -5.061863      0.673337
  C       4.072845     -4.754251      1.457298
  C       5.097489     -3.980518      0.898306
  C       6.242327     -3.668454      1.637353
  C       6.379140     -4.129992      2.948490
  C       5.365077     -4.908524      3.514824
  C       4.223489     -5.215178      2.773230
  C       1.378549     -2.987956      0.350560
  C       0.336237     -2.139544      0.733596
  C      -7.605971     -5.221541      5.093222
  C      -6.946419     -4.256317      4.106421
  C      -7.946437     -3.666161      3.081821
  C      -8.927664     -2.719418      3.721043
  C     -10.218388     -3.131111      4.085224
  C     -11.101671     -2.252546      4.710013
  C     -10.727160     -0.929651      4.989338
  C     -11.694250      0.016380      5.668849
  C     -12.106919     -0.457086      7.047357
  C     -13.429062     -0.832013      7.316296
  C     -13.802367     -1.282980      8.586121
  C     -12.853285     -1.364049      9.606725
  C     -11.529642     -0.991461      9.349362
  C     -11.161308     -0.544562      8.080195
  C      -9.439362     -0.517360      4.625584
  C      -8.553791     -1.398526      4.001257
  C      -3.836230     -6.712446      6.732116
  C      -3.331604     -5.358525      6.227463
  C      -2.181143     -4.767976      7.090776
  C      -0.829330     -5.405611      6.908358
  C      -0.462858     -6.590267      7.567556
  C       0.787869     -7.171150      7.357881
  C       1.721708     -6.586741      6.488230
  C       3.092105     -7.201494      6.296412
  C       3.939979     -7.139928      7.550606
  C       4.284205     -8.305039      8.246388
  C       5.050190     -8.241776      9.414544
  C       5.483680     -7.006945      9.900717
  C       5.146537     -5.836911      9.212406
  C       4.379770     -5.904198      8.048878
  C       1.364141     -5.395430      5.844395
  C       0.111258     -4.816909      6.053085
  H      -4.191341     -1.921550     -0.116926
  H      -2.433381     -1.958443     -0.420973
  H      -3.193570     -0.489392      0.213046
  H      -3.751840     -1.510470      2.317474
  H      -1.459457     -0.526680      1.974859
  H      -1.695217     -1.587048      3.371178
  H      -0.726340     -3.824032      3.480718
  H       1.078639     -5.344533      2.782459
  H       3.012415     -4.953433     -0.402469
  H       2.524650     -6.111208      0.847341
  H       4.997286     -3.618319     -0.128080
  H       7.032460     -3.066672      1.184127
  H       7.274505     -3.891272      3.524969
  H       5.467407     -5.283560      4.535876
  H       3.440968     -5.834895      3.218386
  H       1.985050     -2.733498     -0.522260
  H       0.135656     -1.234515      0.154697
  H      -6.857279     -5.631344      5.786614
  H      -8.369418     -4.693563      5.680196
  H      -8.103022     -6.057207      4.578572
  H      -6.550820     -3.415210      4.693684
  H      -7.359140     -3.136020      2.315497
  H      -8.486310     -4.483432      2.578317
  H     -10.535342     -4.154598      3.868654
  H     -12.100577     -2.596412      4.989508
  H     -11.230446      1.012841      5.739982
  H     -12.596221      0.131094      5.046890
  H     -14.176115     -0.765007      6.521133
  H     -14.838719     -1.568305      8.777280
  H     -13.142344     -1.712525     10.599853
  H     -10.782682     -1.046991     10.143956
  H     -10.124244     -0.259476      7.884227
  H      -9.131053      0.511954      4.825661
  H      -7.558350     -1.047212      3.712552
  H      -4.659406     -7.084858      6.104935
  H      -3.046760     -7.475012      6.770790
  H      -4.226184     -6.592419      7.752847
  H      -4.169859     -4.653183      6.335108
  H      -2.102635     -3.697556      6.845295
  H      -2.501600     -4.833553      8.142451
  H      -1.159563     -7.053437      8.270751
  H       1.055492     -8.084947      7.894239
  H       3.607762     -6.677631      5.476718
  H       2.987185     -8.253316      5.986835
  H       3.951343     -9.274339      7.866154
  H       5.310482     -9.160943      9.943079
  H       6.083873     -6.954589     10.810752
  H       5.484166     -4.867774      9.585143
  H       4.111832     -4.985534      7.520120
  H       2.081770     -4.903404      5.182635
  H      -0.137893     -3.881142      5.547493
  N      -4.133273     -2.543023      4.664101
  H      -4.949919     -1.931020      4.745098
  H      -3.363021     -2.115979      5.186805
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.889237270007
  N      -3.171970     -3.481604      1.858991
  C      -2.808608     -4.366809      0.753808
  C      -2.574567     -5.757175      1.297278
  N      -3.592012     -6.052764      2.333831
  C      -4.910546     -6.381809      1.741003
  C      -5.999385     -6.109047      2.760611
  N      -5.741725     -4.822598      3.405023
  Mo     -3.935660     -4.119043      3.555051
  N      -2.945191     -5.248821      4.789670
  C      -2.192371     -6.397728      4.281828
  C      -3.089141     -7.095427      3.268349
  H      -1.916597     -7.091204      5.085262
  H      -1.250641     -6.067330      3.819103
  H      -3.948237     -7.544321      3.784293
  H      -2.560052     -7.889628      2.712850
  H      -6.973780     -6.106251      2.245695
  H      -6.041364     -6.914798      3.516618
  H      -5.047718     -5.722098      0.873620
  H      -4.937130     -7.427397      1.390880
  H      -1.885619     -4.021281      0.264692
  H      -3.600099     -4.362918     -0.017845
  H      -1.589752     -5.785004      1.781599
  H      -2.594102     -6.521042      0.501881
  C      -3.222610     -1.642847      0.124415
  C      -3.003463     -2.024972      1.588268
  C      -1.628174     -1.530890      2.129139
  C      -0.458969     -2.382725      1.717917
  C      -0.097153     -3.507961      2.475137
  C       0.938275     -4.349974      2.072046
  C       1.667438     -4.082134      0.907810
  C       2.835004     -4.955873      0.512647
  C       4.086375     -4.599921      1.291685
  C       5.068560     -3.769862      0.739276
  C       6.195550     -3.406378      1.480889
  C       6.355584     -3.868919      2.788474
  C       5.382889     -4.701420      3.348985
  C       4.260145     -5.062391      2.603609
  C       1.328328     -2.946181      0.164205
  C       0.280964     -2.112358      0.558262
  C      -7.524348     -5.145100      5.125018
  C      -6.897333     -4.209496      4.092465
  C      -7.931984     -3.674981      3.067411
  C      -8.925187     -2.739919      3.705088
  C     -10.197734     -3.178075      4.098109
  C     -11.088437     -2.317515      4.735845
  C     -10.741235     -0.985347      4.999221
  C     -11.712959     -0.060968      5.700962
  C     -12.077202     -0.536167      7.091912
  C     -13.380003     -0.946936      7.396503
  C     -13.706585     -1.400747      8.677716
  C     -12.729697     -1.448321      9.672927
  C     -11.424972     -1.039544      9.379600
  C     -11.102956     -0.589986      8.099533
  C      -9.473505     -0.543559      4.601575
  C      -8.580240     -1.406909      3.964826
  C      -3.845691     -6.561758      6.738966
  C      -3.308144     -5.224281      6.225851
  C      -2.147157     -4.654612      7.081521
  C      -0.829390     -5.371465      6.959260
  C      -0.563107     -6.547500      7.676301
  C       0.645764     -7.222407      7.524983
  C       1.632777     -6.753560      6.645626
  C       2.950387     -7.488765      6.513349
  C       3.794276     -7.400675      7.768755
  C       4.037198     -8.530732      8.558175
  C       4.804392     -8.437371      9.722850
  C       5.340034     -7.208564     10.110837
  C       5.104801     -6.074140      9.327826
  C       4.336804     -6.170921      8.168058
  C       1.376115     -5.573309      5.936923
  C       0.167379     -4.889478      6.104156
  H      -4.191071     -2.010770     -0.241579
  H      -2.432216     -2.022632     -0.536024
  H      -3.225670     -0.547238      0.044462
  H      -3.769568     -1.504334      2.175764
  H      -1.490187     -0.491592      1.794206
  H      -1.691525     -1.513462      3.227674
  H      -0.640487     -3.726707      3.396685
  H       1.188174     -5.219881      2.684657
  H       3.024270     -4.850732     -0.565146
  H       2.575629     -6.009923      0.702735
  H       4.950022     -3.402873     -0.283090
  H       6.953416     -2.761121      1.033168
  H       7.236535     -3.587074      3.367015
  H       5.502487     -5.074889      4.368505
  H       3.505685     -5.719167      3.044343
  H       1.895494     -2.708721     -0.739035
  H       0.039090     -1.233571     -0.044258
  H      -6.767170     -5.508168      5.834282
  H      -8.294215     -4.602354      5.689365
  H      -8.005666     -6.011721      4.650414
  H      -6.511054     -3.332634      4.631697
  H      -7.375468     -3.148229      2.276615
  H      -8.460543     -4.519432      2.600257
  H     -10.493958     -4.211678      3.902739
  H     -12.070276     -2.686441      5.041258
  H     -11.271107      0.946155      5.755504
  H     -12.632254      0.026765      5.100857
  H     -14.148645     -0.906461      6.621045
  H     -14.728354     -1.714988      8.897899
  H     -12.982834     -1.798739     10.674788
  H     -10.656568     -1.068999     10.154407
  H     -10.080585     -0.276675      7.873849
  H      -9.184670      0.493351      4.788971
  H      -7.599682     -1.033930      3.654661
  H      -4.674101     -6.912115      6.106196
  H      -3.081636     -7.348114      6.775186
  H      -4.230021     -6.427232      7.759334
  H      -4.125079     -4.492372      6.315128
  H      -2.008937     -3.600849      6.795559
  H      -2.488929     -4.668506      8.129650
  H      -1.305565     -6.932029      8.378814
  H       0.833902     -8.128478      8.105607
  H       3.515055     -7.072750      5.666538
  H       2.762089     -8.548707      6.282305
  H       3.626134     -9.496151      8.253606
  H       4.986374     -9.328662     10.325850
  H       5.941350     -7.133260     11.018132
  H       5.523942     -5.110375      9.622441
  H       4.151573     -5.280388      7.562731
  H       2.134746     -5.172424      5.257863
  H      -0.001483     -3.955736      5.562862
  N      -4.092725     -2.453736      4.569392
  H      -4.916390     -1.850351      4.635949
  H      -3.319472     -2.012076      5.073336
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.890295911155
  N      -3.189771     -3.504503      1.915960
  C      -2.831451     -4.371008      0.793818
  C      -2.601930     -5.771114      1.310994
  N      -3.620714     -6.082186      2.342501
  C      -4.942321     -6.396261      1.743152
  C      -6.029041     -6.132332      2.768332
  N      -5.766607     -4.853906      3.431246
  Mo     -3.953459     -4.170176      3.600527
  N      -2.973662     -5.334484      4.813289
  C      -2.226582     -6.478111      4.285056
  C      -3.120891     -7.149371      3.251417
  H      -1.955991     -7.186079      5.078068
  H      -1.281792     -6.142163      3.831780
  H      -3.982782     -7.610475      3.751531
  H      -2.594701     -7.929173      2.674492
  H      -7.006703     -6.120800      2.260453
  H      -6.068224     -6.948696      3.513067
  H      -5.077955     -5.724418      0.884975
  H      -4.970970     -7.436623      1.378212
  H      -1.908430     -4.017164      0.310528
  H      -3.624585     -4.349611      0.024286
  H      -1.617545     -5.812086      1.794992
  H      -2.624529     -6.520947      0.502479
  C      -3.231743     -1.642262      0.212636
  C      -3.008717     -2.045675      1.670222
  C      -1.630012     -1.567318      2.215849
  C      -0.458797     -2.410878      1.793308
  C      -0.112134     -3.553834      2.530272
  C       0.927710     -4.388618      2.127551
  C       1.681605     -4.095845      0.983652
  C       2.858514     -4.963365      0.592482
  C       4.075403     -4.683333      1.453439
  C       5.057458     -3.776311      1.037806
  C       6.150314     -3.481718      1.857118
  C       6.276892     -4.092064      3.106740
  C       5.306527     -5.004897      3.529300
  C       4.217928     -5.296781      2.706414
  C       1.354445     -2.943731      0.258246
  C       0.299373     -2.117098      0.651872
  C      -7.571731     -5.172492      5.128618
  C      -6.924299     -4.235147      4.108815
  C      -7.938176     -3.682282      3.074460
  C      -8.923915     -2.731640      3.700667
  C     -10.207649     -3.149560      4.080376
  C     -11.093762     -2.272114      4.701784
  C     -10.729693     -0.943426      4.962569
  C     -11.697385      0.000042      5.644209
  C     -12.085351     -0.459153      7.034236
  C     -13.398172     -0.847366      7.326250
  C     -13.747494     -1.285496      8.607067
  C     -12.783541     -1.340126      9.614805
  C     -11.468945     -0.953998      9.334140
  C     -11.124375     -0.519949      8.054365
  C      -9.449887     -0.523218      4.580496
  C      -8.561598     -1.403120      3.959152
  C      -3.848773     -6.689427      6.745878
  C      -3.340263     -5.334805      6.249093
  C      -2.192991     -4.748657      7.116322
  C      -0.848491     -5.403597      6.944488
  C      -0.508953     -6.589947      7.613185
  C       0.723791     -7.204642      7.401460
  C       1.662452     -6.659651      6.512390
  C       3.007071     -7.325790      6.311604
  C       3.895808     -7.224173      7.534631
  C       4.221136     -8.357821      8.288499
  C       5.028683     -8.253438      9.424848
  C       5.522884     -7.009363      9.819877
  C       5.205486     -5.870958      9.072211
  C       4.397287     -5.978882      7.940767
  C       1.334505     -5.465656      5.858686
  C       0.102006     -4.846245      6.081041
  H      -4.203020     -2.000961     -0.155779
  H      -2.444799     -2.014764     -0.456816
  H      -3.230776     -0.545549      0.147357
  H      -3.769212     -1.529464      2.269465
  H      -1.490918     -0.522468      1.898648
  H      -1.693253     -1.565730      3.314926
  H      -0.670056     -3.793950      3.437334
  H       1.164751     -5.271590      2.725886
  H       3.103594     -4.789072     -0.464884
  H       2.577078     -6.023476      0.696308
  H       4.964918     -3.293507      0.061898
  H       6.908346     -2.774682      1.515271
  H       7.131891     -3.864732      3.745320
  H       5.402491     -5.496711      4.500030
  H       3.470087     -6.022068      3.036345
  H       1.937450     -2.685822     -0.629200
  H       0.068523     -1.224357      0.065533
  H      -6.822797     -5.547968      5.840283
  H      -8.342520     -4.629594      5.691859
  H      -8.056267     -6.031514      4.642565
  H      -6.533876     -3.368196      4.661044
  H      -7.363377     -3.163642      2.291298
  H      -8.474791     -4.516939      2.598143
  H     -10.517170     -4.179020      3.883121
  H     -12.085906     -2.623687      4.994658
  H     -11.242908      1.001803      5.696085
  H     -12.608257      0.095988      5.032393
  H     -14.156838     -0.801037      6.541083
  H     -14.776857     -1.581845      8.817007
  H     -13.054262     -1.678442     10.616340
  H     -10.710493     -0.988926     10.118634
  H     -10.094431     -0.224135      7.839170
  H      -9.148706      0.510736      4.765631
  H      -7.572005     -1.046249      3.658537
  H      -4.666229     -7.055778      6.108163
  H      -3.063503     -7.455507      6.781916
  H      -4.242798     -6.572884      7.764988
  H      -4.175926     -4.625322      6.347838
  H      -2.101438     -3.680266      6.867630
  H      -2.519173     -4.811600      8.166993
  H      -1.214172     -7.032505      8.320551
  H       0.969455     -8.121528      7.942620
  H       3.515422     -6.861634      5.453198
  H       2.861506     -8.388081      6.061036
  H       3.841934     -9.334795      7.978735
  H       5.274245     -9.147977     10.000112
  H       6.155503     -6.925264     10.704972
  H       5.591517     -4.895064      9.372574
  H       4.147441     -5.084960      7.363647
  H       2.054967     -5.005066      5.177341
  H      -0.124267     -3.903856      5.576978
  N      -4.098579     -2.525826      4.650298
  H      -4.917748     -1.918779      4.740294
  H      -3.321186     -2.101407      5.163748
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.890390073293
  N      -3.193351     -3.533417      1.941127
  C      -2.832890     -4.404030      0.822991
  C      -2.609072     -5.802855      1.344139
  N      -3.633755     -6.109480      2.370940
  C      -4.955649     -6.418625      1.767986
  C      -6.043892     -6.147160      2.790411
  N      -5.779247     -4.866340      3.449619
  Mo     -3.962515     -4.193841      3.625522
  N      -2.992417     -5.361278      4.842731
  C      -2.246580     -6.507091      4.316155
  C      -3.139525     -7.177905      3.281024
  H      -1.976824     -7.214737      5.109787
  H      -1.300748     -6.173074      3.863115
  H      -4.004022     -7.638229      3.777185
  H      -2.612789     -7.957797      2.705212
  H      -7.020934     -6.135333      2.281525
  H      -6.085548     -6.960887      3.537886
  H      -5.086845     -5.747600      0.908567
  H      -4.987644     -7.459410      1.404595
  H      -1.906842     -4.053747      0.342686
  H      -3.622947     -4.382666      0.050416
  H      -1.628029     -5.844784      1.834639
  H      -2.628154     -6.554503      0.537223
  C      -3.226028     -1.683589      0.225461
  C      -3.010216     -2.076525      1.687165
  C      -1.633938     -1.597473      2.236540
  C      -0.458316     -2.443094      1.830839
  C      -0.123384     -3.580177      2.581818
  C       0.927954     -4.412608      2.208358
  C       1.707155     -4.124531      1.079816
  C       2.906559     -4.982785      0.731667
  C       4.067357     -4.732994      1.675195
  C       5.019712     -3.746173      1.392871
  C       6.055660     -3.475311      2.290156
  C       6.154161     -4.188977      3.486793
  C       5.214817     -5.182458      3.775835
  C       4.183241     -5.451316      2.874485
  C       1.385985     -2.982632      0.334971
  C       0.317977     -2.157669      0.699858
  C      -7.596018     -5.166854      5.138918
  C      -6.936819     -4.238307      4.118123
  C      -7.940350     -3.681808      3.075969
  C      -8.922072     -2.721308      3.693527
  C     -10.214843     -3.125059      4.058006
  C     -11.097839     -2.238235      4.670827
  C     -10.720938     -0.914393      4.938799
  C     -11.684886      0.039296      5.611532
  C     -12.093480     -0.418173      6.996191
  C     -13.413807     -0.792121      7.272736
  C     -13.782410     -1.228330      8.548852
  C     -12.830485     -1.295474      9.567308
  C     -11.508479     -0.923683      9.302116
  C     -11.144706     -0.491457      8.026998
  C      -9.431868     -0.508841      4.572540
  C      -8.547098     -1.397785      3.959092
  C      -3.852495     -6.714570      6.782339
  C      -3.354685     -5.358309      6.280418
  C      -2.207211     -4.760739      7.143005
  C      -0.855876     -5.391170      6.935955
  C      -0.483602     -6.586849      7.571008
  C       0.744369     -7.188869      7.300094
  C       1.643497     -6.621313      6.384204
  C       2.978213     -7.278329      6.105780
  C       3.944158     -7.149237      7.266048
  C       4.322712     -8.265732      8.020603
  C       5.202081     -8.134880      9.099493
  C       5.715548     -6.881223      9.435527
  C       5.345679     -5.759842      8.686137
  C       4.465825     -5.894058      7.612352
  C       1.288427     -5.412381      5.775194
  C       0.062619     -4.805933      6.055962
  H      -4.196009     -2.043163     -0.145746
  H      -2.436095     -2.061745     -0.437373
  H      -3.223220     -0.587321      0.152690
  H      -3.772038     -1.553953      2.279693
  H      -1.492403     -0.554720      1.913205
  H      -1.704616     -1.588776      3.335151
  H      -0.698028     -3.815887      3.479642
  H       1.159291     -5.286813      2.820949
  H       3.215347     -4.769726     -0.301823
  H       2.623200     -6.045813      0.780391
  H       4.948093     -3.181381      0.460134
  H       6.791553     -2.705324      2.051301
  H       6.965053     -3.979914      4.186312
  H       5.292492     -5.756598      4.701831
  H       3.462170     -6.241434      3.097955
  H       1.986328     -2.728583     -0.541928
  H       0.095615     -1.270353      0.102090
  H      -6.853907     -5.540632      5.858347
  H      -8.369776     -4.618889      5.693266
  H      -8.079283     -6.027302      4.653757
  H      -6.543366     -3.370909      4.667726
  H      -7.356209     -3.169745      2.295344
  H      -8.480792     -4.513367      2.598464
  H     -10.534655     -4.150146      3.854196
  H     -12.097697     -2.578546      4.950719
  H     -11.219078      1.035473      5.670507
  H     -12.587779      0.147429      4.989928
  H     -14.163155     -0.735783      6.479220
  H     -14.817384     -1.513340      8.746753
  H     -13.116270     -1.632374     10.565163
  H     -10.759338     -0.968354     10.095071
  H     -10.109195     -0.206693      7.823776
  H      -9.120715      0.521297      4.762794
  H      -7.550168     -1.051848      3.670021
  H      -4.671498     -7.086487      6.150199
  H      -3.061833     -7.475588      6.814255
  H      -4.240484     -6.598927      7.803887
  H      -4.195719     -4.655562      6.381285
  H      -2.137305     -3.687929      6.906180
  H      -2.515962     -4.840707      8.197429
  H      -1.161191     -7.050994      8.291720
  H       1.015439     -8.115578      7.811813
  H       3.424180     -6.819976      5.209542
  H       2.827202     -8.345152      5.879293
  H       3.928004     -9.250190      7.757067
  H       5.488246     -9.016353      9.676256
  H       6.403974     -6.776640     10.275703
  H       5.746551     -4.776718      8.939999
  H       4.175900     -5.013259      7.033445
  H       1.981508     -4.931980      5.080681
  H      -0.185919     -3.853309      5.582872
  N      -4.097933     -2.549453      4.675094
  H      -4.915022     -1.940499      4.771847
  H      -3.315346     -2.127579      5.183116
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.891092713217
  N      -3.181304     -3.541361      2.026387
  C      -2.811635     -4.396371      0.900604
  C      -2.589558     -5.801392      1.405540
  N      -3.624708     -6.123558      2.417024
  C      -4.939927     -6.424094      1.795703
  C      -6.038394     -6.164493      2.810712
  N      -5.781215     -4.890554      3.486678
  Mo     -3.964996     -4.224676      3.695547
  N      -3.009370     -5.411073      4.906240
  C      -2.262579     -6.553399      4.373418
  C      -3.141482     -7.206383      3.315110
  H      -2.005047     -7.272103      5.161416
  H      -1.309252     -6.216184      3.938868
  H      -4.012398     -7.674569      3.791573
  H      -2.608269     -7.976160      2.732114
  H      -7.011367     -6.148368      2.294268
  H      -6.085349     -6.986024      3.549078
  H      -5.062076     -5.742618      0.943480
  H      -4.967197     -7.460400      1.419051
  H      -1.882181     -4.037385      0.432934
  H      -3.595865     -4.365312      0.122513
  H      -1.613312     -5.849114      1.904999
  H      -2.599628     -6.542502      0.588654
  C      -3.242289     -1.671349      0.335842
  C      -3.006146     -2.080929      1.789958
  C      -1.625280     -1.600071      2.324920
  C      -0.447741     -2.422611      1.880553
  C      -0.073142     -3.560868      2.609967
  C       0.979094     -4.372396      2.196428
  C       1.715844     -4.065336      1.043916
  C       2.909749     -4.909594      0.640899
  C       4.092033     -4.688902      1.564014
  C       4.983051     -3.632513      1.338498
  C       6.041047     -3.389645      2.216885
  C       6.225999     -4.203687      3.336492
  C       5.351389     -5.268551      3.565781
  C       4.294966     -5.507518      2.684615
  C       1.353748     -2.922414      0.320128
  C       0.288624     -2.115036      0.729379
  C      -7.634397     -5.194161      5.134887
  C      -6.948679     -4.261481      4.135295
  C      -7.924831     -3.688332      3.076711
  C      -8.903469     -2.715494      3.679712
  C     -10.209507     -3.100489      4.015446
  C     -11.091287     -2.202303      4.612956
  C     -10.699578     -0.885533      4.893621
  C     -11.662509      0.081329      5.548325
  C     -12.105757     -0.372621      6.923101
  C     -13.436813     -0.726339      7.172336
  C     -13.837657     -1.158579      8.439758
  C     -12.907798     -1.241988      9.476864
  C     -11.575331     -0.890425      9.239091
  C     -11.179376     -0.462124      7.972558
  C      -9.397066     -0.499221      4.556363
  C      -8.513566     -1.399484      3.958554
  C      -3.876615     -6.777778      6.834958
  C      -3.376496     -5.418823      6.343685
  C      -2.233935     -4.822009      7.215413
  C      -0.881920     -5.449098      7.005488
  C      -0.503068     -6.640605      7.645130
  C       0.720341     -7.245891      7.362189
  C       1.607038     -6.685266      6.430557
  C       2.936404     -7.344025      6.137629
  C       3.936302     -7.163621      7.261592
  C       4.343972     -8.246151      8.049150
  C       5.254665     -8.067038      9.094206
  C       5.770404     -6.798545      9.363236
  C       5.371182     -5.710623      8.580850
  C       4.460127     -5.892819      7.540957
  C       1.247657     -5.478459      5.821051
  C       0.026287     -4.869821      6.111154
  H      -4.214741     -2.030666     -0.028769
  H      -2.458479     -2.036121     -0.341462
  H      -3.246243     -0.574348      0.277241
  H      -3.764051     -1.570332      2.398155
  H      -1.500201     -0.550731      2.016310
  H      -1.675406     -1.609694      3.424659
  H      -0.615583     -3.814812      3.522626
  H       1.245018     -5.247642      2.792862
  H       3.194418     -4.656826     -0.390547
  H       2.631094     -5.974517      0.655524
  H       4.844726     -2.990368      0.465421
  H       6.727791     -2.563984      2.022485
  H       7.055662     -4.017884      4.020135
  H       5.501451     -5.922547      4.426961
  H       3.628566     -6.356277      2.856056
  H       1.918753     -2.653772     -0.575427
  H       0.033429     -1.226737      0.146707
  H      -6.909392     -5.578355      5.865949
  H      -8.416976     -4.648211      5.678527
  H      -8.111897     -6.047574      4.632111
  H      -6.560253     -3.401432      4.699853
  H      -7.319280     -3.182832      2.308440
  H      -8.468740     -4.510112      2.586570
  H     -10.541549     -4.118810      3.798743
  H     -12.102241     -2.527670      4.869032
  H     -11.183252      1.070246      5.618682
  H     -12.550875      0.204619      4.908996
  H     -14.169045     -0.656921      6.364235
  H     -14.880565     -1.427597      8.616309
  H     -13.218787     -1.575873     10.467980
  H     -10.843324     -0.947602     10.046863
  H     -10.135987     -0.192779      7.790757
  H      -9.074576      0.525538      4.755629
  H      -7.506317     -1.067518      3.690376
  H      -4.690605     -7.147111      6.195292
  H      -3.084492     -7.537202      6.867782
  H      -4.270800     -6.669274      7.854784
  H      -4.219190     -4.718193      6.444245
  H      -2.166828     -3.747638      6.985038
  H      -2.544614     -4.907550      8.268480
  H      -1.171910     -7.098972      8.377384
  H       0.998457     -8.168035      7.878054
  H       3.350457     -6.915270      5.211950
  H       2.786636     -8.419147      5.955250
  H       3.946924     -9.242201      7.838567
  H       5.563255     -8.922723      9.697339
  H       6.483057     -6.656610     10.177100
  H       5.773269     -4.716140      8.782438
  H       4.147103     -5.037675      6.936483
  H       1.933422     -5.003269      5.116777
  H      -0.228502     -3.921076      5.633873
  N      -4.107132     -2.599901      4.770456
  H      -4.921590     -1.986565      4.864379
  H      -3.326233     -2.185156      5.287499
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.891607964290
  N      -3.179416     -3.536706      1.984392
  C      -2.818107     -4.399018      0.861562
  C      -2.590146     -5.799663      1.376298
  N      -3.619212     -6.116679      2.395253
  C      -4.938440     -6.421719      1.786415
  C      -6.029457     -6.155456      2.807867
  N      -5.768801     -4.875327      3.468647
  Mo     -3.953632     -4.206382      3.663663
  N      -2.994982     -5.385211      4.877138
  C      -2.245833     -6.527566      4.348808
  C      -3.129044     -7.190195      3.300194
  H      -1.985770     -7.243344      5.138630
  H      -1.294057     -6.192750      3.909072
  H      -3.996063     -7.657918      3.784807
  H      -2.593906     -7.963263      2.722812
  H      -7.005477     -6.145563      2.296961
  H      -6.069531     -6.970356      3.554095
  H      -5.067729     -5.745435      0.930977
  H      -4.970428     -7.460448      1.416910
  H      -1.893530     -4.044251      0.381403
  H      -3.609299     -4.376490      0.090041
  H      -1.611705     -5.839063      1.872831
  H      -2.600081     -6.546705      0.564849
  C      -3.252165     -1.676483      0.279254
  C      -3.016158     -2.076739      1.736158
  C      -1.639709     -1.585492      2.273200
  C      -0.458204     -2.401214      1.825551
  C      -0.078709     -3.545094      2.545134
  C       0.982803     -4.343312      2.128589
  C       1.723982     -4.016347      0.984838
  C       2.929115     -4.844429      0.584957
  C       4.059720     -4.698189      1.583617
  C       4.917713     -3.592030      1.532439
  C       5.920053     -3.420554      2.489089
  C       6.080420     -4.355355      3.514852
  C       5.238149     -5.468155      3.570465
  C       4.238251     -5.636502      2.609837
  C       1.358061     -2.868783      0.271788
  C       0.282756     -2.075512      0.682257
  C      -7.598014     -5.165460      5.145991
  C      -6.930082     -4.243169      4.125810
  C      -7.926160     -3.689958      3.074334
  C      -8.907280     -2.721967      3.681318
  C     -10.206041     -3.117260      4.032895
  C     -11.089783     -2.224820      4.636260
  C     -10.707769     -0.903250      4.906893
  C     -11.672262      0.056750      5.569613
  C     -12.092401     -0.394684      6.952584
  C     -13.415456     -0.764654      7.220495
  C     -13.794381     -1.195378      8.495293
  C     -12.850344     -1.260840      9.520913
  C     -11.525689     -0.893006      9.264355
  C     -11.151540     -0.466295      7.990576
  C      -9.412703     -0.506023      4.553140
  C      -8.527089     -1.400689      3.949772
  C      -3.865222     -6.747432      6.804338
  C      -3.360207     -5.389818      6.314513
  C      -2.214582     -4.799725      7.184634
  C      -0.869361     -5.446028      6.992482
  C      -0.514353     -6.634624      7.650065
  C       0.703466     -7.260345      7.388476
  C       1.607343     -6.724876      6.458885
  C       2.930103     -7.407433      6.190161
  C       3.941649     -7.173347      7.294468
  C       4.340016     -8.212416      8.143140
  C       5.262466     -7.984075      9.168224
  C       5.799956     -6.709729      9.355109
  C       5.410693     -5.665338      8.510741
  C       4.487760     -5.896262      7.490993
  C       1.270166     -5.522275      5.827339
  C       0.055028     -4.891389      6.099505
  H      -4.221149     -2.045049     -0.085398
  H      -2.464054     -2.040147     -0.393535
  H      -3.263809     -0.579825      0.214959
  H      -3.778520     -1.566914      2.338977
  H      -1.520479     -0.534245      1.968836
  H      -1.690467     -1.600527      3.372772
  H      -0.624931     -3.813543      3.451531
  H       1.254703     -5.221139      2.719401
  H       3.266682     -4.526414     -0.412050
  H       2.642894     -5.905392      0.515704
  H       4.797180     -2.854608      0.735173
  H       6.582253     -2.554899      2.430554
  H       6.865480     -4.223378      4.260960
  H       5.368840     -6.212231      4.358816
  H       3.595026     -6.519517      2.645222
  H       1.926933     -2.585603     -0.616916
  H       0.026447     -1.181748      0.108310
  H      -6.864283     -5.531554      5.877756
  H      -8.380471     -4.616058      5.686462
  H      -8.072019     -6.030976      4.661002
  H      -6.539414     -3.371921      4.671564
  H      -7.335795     -3.185286      2.293699
  H      -8.468506     -4.521833      2.599907
  H     -10.530533     -4.140323      3.826904
  H     -12.094217     -2.559609      4.905810
  H     -11.202632      1.051060      5.628573
  H     -12.569995      0.166646      4.941038
  H     -14.158715     -0.709520      6.421353
  H     -14.831293     -1.477416      8.686652
  H     -13.144353     -1.593407     10.517726
  H     -10.782688     -0.936376     10.062995
  H     -10.114126     -0.184434      7.793728
  H      -9.097159      0.522335      4.745223
  H      -7.525546     -1.060623      3.670182
  H      -4.685293     -7.107517      6.166691
  H      -3.079272     -7.513680      6.827159
  H      -4.251549     -6.640390      7.827267
  H      -4.198516     -4.684167      6.414735
  H      -2.133332     -3.728341      6.945208
  H      -2.532731     -4.873689      8.236558
  H      -1.197063     -7.074378      8.380819
  H       0.962494     -8.180202      7.918218
  H       3.338937     -7.031403      5.240496
  H       2.771544     -8.489676      6.068096
  H       3.926618     -9.213315      7.996609
  H       5.563712     -8.806105      9.820018
  H       6.522029     -6.529653     10.153067
  H       5.830035     -4.666870      8.647533
  H       4.184488     -5.075295      6.836607
  H       1.968815     -5.067725      5.121147
  H      -0.181959     -3.945078      5.607787
  N      -4.082281     -2.572681      4.729194
  H      -4.898855     -1.964853      4.836548
  H      -3.296070     -2.158179      5.237557
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.892007720736
  N      -3.161353     -3.531290      1.968338
  C      -2.794341     -4.413188      0.863144
  C      -2.567223     -5.803873      1.404090
  N      -3.600316     -6.104447      2.423405
  C      -4.916826     -6.418873      1.814935
  C      -6.011909     -6.137319      2.827783
  N      -5.755434     -4.846439      3.468495
  Mo     -3.941760     -4.171043      3.657370
  N      -2.986373     -5.325356      4.896346
  C      -2.234776     -6.476515      4.388973
  C      -3.114246     -7.159466      3.350840
  H      -1.973699     -7.178065      5.190943
  H      -1.282140     -6.147748      3.946408
  H      -3.983248     -7.616207      3.842497
  H      -2.576800     -7.944805      2.792218
  H      -6.985856     -6.137185      2.312606
  H      -6.054248     -6.939702      3.587323
  H      -5.043454     -5.755255      0.949177
  H      -4.947910     -7.462920      1.460595
  H      -1.867377     -4.066828      0.381115
  H      -3.581551     -4.404855      0.087261
  H      -1.591080     -5.833051      1.905588
  H      -2.571716     -6.565000      0.605684
  C      -3.243942     -1.706212      0.225598
  C      -3.004860     -2.076126      1.689913
  C      -1.630022     -1.570659      2.218095
  C      -0.443330     -2.389880      1.789976
  C      -0.059631     -3.515247      2.536576
  C       1.008969     -4.314882      2.141716
  C       1.751245     -4.008788      0.992846
  C       2.960911     -4.840465      0.615992
  C       4.055271     -4.727548      1.657557
  C       4.860784     -3.582203      1.720468
  C       5.830833     -3.444836      2.714229
  C       6.011815     -4.454033      3.663846
  C       5.222324     -5.603983      3.605724
  C       4.251460     -5.737031      2.609341
  C       1.380991     -2.880124      0.252562
  C       0.299252     -2.084814      0.642019
  C      -7.580659     -5.126432      5.151566
  C      -6.917187     -4.211804      4.122121
  C      -7.918688     -3.671918      3.068687
  C      -8.909027     -2.713166      3.675497
  C     -10.206255     -3.119548      4.019508
  C     -11.097412     -2.238001      4.627983
  C     -10.724841     -0.916360      4.910685
  C     -11.696371      0.030525      5.582080
  C     -12.113757     -0.438565      6.960088
  C     -13.433286     -0.824659      7.222555
  C     -13.809175     -1.272857      8.492216
  C     -12.865652     -1.339706      9.518141
  C     -11.544533     -0.955723      9.267115
  C     -11.173367     -0.511683      7.998430
  C      -9.431892     -0.507384      4.562549
  C      -8.538608     -1.391393      3.954899
  C      -3.875330     -6.660545      6.832426
  C      -3.357462     -5.311898      6.332694
  C      -2.210211     -4.724906      7.203110
  C      -0.874706     -5.391733      7.015609
  C      -0.545890     -6.589582      7.669653
  C       0.651607     -7.248599      7.395303
  C       1.561091     -6.736028      6.458648
  C       2.856973     -7.458621      6.165619
  C       3.920484     -7.203270      7.215575
  C       4.318196     -8.211740      8.100539
  C       5.289234     -7.965034      9.075175
  C       5.877023     -6.703138      9.174153
  C       5.489056     -5.689431      8.292725
  C       4.517630     -5.938333      7.323364
  C       1.254755     -5.519518      5.838026
  C       0.059467     -4.856794      6.120595
  H      -4.214219     -2.080977     -0.129145
  H      -2.458052     -2.084422     -0.441560
  H      -3.255100     -0.611011      0.139567
  H      -3.768339     -1.556290      2.282669
  H      -1.513221     -0.524382      1.895796
  H      -1.682960     -1.567115      3.317598
  H      -0.608658     -3.766736      3.446180
  H       1.290868     -5.175871      2.753013
  H       3.335435     -4.503393     -0.361861
  H       2.669587     -5.897210      0.512423
  H       4.723977     -2.787611      0.982776
  H       6.452126     -2.547953      2.744619
  H       6.771537     -4.348849      4.439955
  H       5.371412     -6.402549      4.334651
  H       3.644571     -6.645187      2.559089
  H       1.951746     -2.613707     -0.640054
  H       0.040065     -1.204784      0.048495
  H      -6.846029     -5.483026      5.887141
  H      -8.365540     -4.575481      5.686786
  H      -8.051328     -5.998241      4.674727
  H      -6.528318     -3.333470      4.658123
  H      -7.333899     -3.164354      2.285687
  H      -8.453171     -4.510882      2.597872
  H     -10.523096     -4.143449      3.805866
  H     -12.099784     -2.582143      4.893316
  H     -11.233580      1.027304      5.651582
  H     -12.594686      0.140267      4.954399
  H     -14.176152     -0.768781      6.423114
  H     -14.843340     -1.567521      8.679427
  H     -13.157331     -1.686000     10.510969
  H     -10.802046     -1.000093     10.066187
  H     -10.138655     -0.217338      7.805594
  H      -9.123467      0.521391      4.763770
  H      -7.538386     -1.042409      3.681496
  H      -4.695600     -7.018293      6.193750
  H      -3.095857     -7.433123      6.863071
  H      -4.263136     -6.542995      7.853543
  H      -4.190313     -4.598225      6.421449
  H      -2.117452     -3.655926      6.957412
  H      -2.532901     -4.789656      8.254258
  H      -1.235784     -7.013624      8.402847
  H       0.888613     -8.178406      7.917893
  H       3.231706     -7.130155      5.184657
  H       2.669192     -8.540604      6.096578
  H       3.865485     -9.203256      8.022471
  H       5.589359     -8.763385      9.756280
  H       6.637241     -6.509310      9.932489
  H       5.947426     -4.701072      8.360619
  H       4.217502     -5.141569      6.638744
  H       1.962129     -5.082361      5.129267
  H      -0.156785     -3.903170      5.633810
  N      -4.075317     -2.519057      4.693363
  H      -4.894123     -1.912118      4.787131
  H      -3.290595     -2.094498      5.195345
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.892358049838
  N      -3.149594     -3.513722      1.976740
  C      -2.780569     -4.394646      0.871302
  C      -2.557656     -5.786232      1.411680
  N      -3.594717     -6.087143      2.426621
  C      -4.909520     -6.398131      1.812547
  C      -6.008171     -6.115882      2.821336
  N      -5.752691     -4.825851      3.464925
  Mo     -3.938057     -4.153214      3.662116
  N      -2.988472     -5.309646      4.904113
  C      -2.237569     -6.462600      4.397388
  C      -3.114070     -7.143207      3.355411
  H      -1.978302     -7.164045      5.199719
  H      -1.282962     -6.134347      3.958646
  H      -3.985981     -7.597867      3.843970
  H      -2.576908     -7.930068      2.798741
  H      -6.981062     -6.114306      2.304246
  H      -6.053396     -6.919022      3.579953
  H      -5.031821     -5.733068      0.947261
  H      -4.940630     -7.441421      1.456122
  H      -1.851240     -4.048292      0.393701
  H      -3.564703     -4.383346      0.092424
  H      -1.583712     -5.817163      1.916953
  H      -2.559578     -6.546739      0.612605
  C      -3.227635     -1.684831      0.239499
  C      -2.984556     -2.059040      1.701917
  C      -1.604687     -1.564340      2.225625
  C      -0.421885     -2.388711      1.795326
  C      -0.033986     -3.507480      2.550782
  C       1.031768     -4.311232      2.156971
  C       1.763905     -4.018845      0.997302
  C       2.964493     -4.861251      0.614264
  C       4.039657     -4.814512      1.679957
  C       4.796808     -3.649663      1.870619
  C       5.752998     -3.577198      2.883689
  C       5.969976     -4.673008      3.724571
  C       5.229654     -5.841252      3.538204
  C       4.269374     -5.908327      2.524269
  C       1.389319     -2.897121      0.248774
  C       0.312630     -2.095287      0.639709
  C      -7.581063     -5.112487      5.143782
  C      -6.914869     -4.193674      4.119918
  C      -7.913577     -3.647436      3.067327
  C      -8.908417     -2.695697      3.677822
  C     -10.208949     -3.105205      4.005233
  C     -11.104583     -2.230396      4.616974
  C     -10.733114     -0.912783      4.919705
  C     -11.709534      0.026141      5.595245
  C     -12.138786     -0.462083      6.963026
  C     -13.460105     -0.853809      7.207949
  C     -13.847015     -1.320549      8.467582
  C     -12.912869     -1.400498      9.501176
  C     -11.590103     -1.010948      9.267783
  C     -11.207954     -0.548421      8.008959
  C      -9.436824     -0.500750      4.588074
  C      -8.539135     -1.377987      3.977046
  C      -3.884199     -6.639118      6.842820
  C      -3.359656     -5.293693      6.340581
  C      -2.212148     -4.708143      7.212661
  C      -0.877646     -5.376247      7.021966
  C      -0.552356     -6.580369      7.665670
  C       0.643182     -7.241235      7.384612
  C       1.555957     -6.721036      6.455690
  C       2.852863     -7.439682      6.156760
  C       3.936905     -7.143394      7.174834
  C       4.352359     -8.119212      8.087930
  C       5.341844     -7.837817      9.034183
  C       5.930761     -6.573206      9.076340
  C       5.524262     -5.591588      8.167427
  C       4.534412     -5.874965      7.226372
  C       1.253337     -5.497241      5.846927
  C       0.058919     -4.835373      6.131870
  H      -4.203505     -2.049488     -0.110347
  H      -2.449305     -2.069127     -0.433101
  H      -3.228897     -0.589383      0.155159
  H      -3.741517     -1.534999      2.299418
  H      -1.482730     -0.518135      1.904651
  H      -1.654755     -1.561849      3.325384
  H      -0.575591     -3.748129      3.467730
  H       1.322734     -5.164056      2.775620
  H       3.365178     -4.494468     -0.342676
  H       2.656668     -5.907281      0.461049
  H       4.631202     -2.788410      1.218478
  H       6.335513     -2.663518      3.014939
  H       6.718649     -4.619319      4.516637
  H       5.407564     -6.704123      4.182133
  H       3.697987     -6.828681      2.375178
  H       1.953071     -2.640947     -0.651268
  H       0.049673     -1.220562      0.039977
  H      -6.847615     -5.472981      5.878744
  H      -8.367040     -4.564786      5.680547
  H      -8.051344     -5.981868      4.661994
  H      -6.525164     -3.319347      4.661802
  H      -7.326821     -3.133518      2.289926
  H      -8.444303     -4.484029      2.587972
  H     -10.524537     -4.126081      3.775853
  H     -12.109505     -2.576622      4.869575
  H     -11.246704      1.021489      5.682321
  H     -12.602754      0.145273      4.962038
  H     -14.195633     -0.787823      6.402493
  H     -14.882400     -1.619363      8.640987
  H     -13.213075     -1.761328     10.486259
  H     -10.854981     -1.065496     10.073014
  H     -10.171942     -0.249905      7.829948
  H      -9.129288      0.525122      4.804894
  H      -7.536308     -1.026432      3.716803
  H      -4.706314     -6.994326      6.205101
  H      -3.107941     -7.414767      6.875626
  H      -4.271622     -6.518520      7.863762
  H      -4.190686     -4.577470      6.427184
  H      -2.119469     -3.638692      6.969129
  H      -2.536170     -4.774007      8.263260
  H      -1.243135     -7.007703      8.396164
  H       0.877041     -8.176999      7.897967
  H       3.201685     -7.136529      5.157911
  H       2.673868     -8.524677      6.125897
  H       3.899014     -9.112942      8.054214
  H       5.655736     -8.611358      9.737382
  H       6.705513     -6.352445      9.812289
  H       5.982393     -4.601040      8.191513
  H       4.220734     -5.102910      6.520364
  H       1.964459     -5.055276      5.144877
  H      -0.155806     -3.878420      5.651052
  N      -4.073984     -2.502620      4.700986
  H      -4.893008     -1.895982      4.794651
  H      -3.290783     -2.079376      5.206468
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.892605439281
  N      -3.154317     -3.506414      1.991955
  C      -2.783412     -4.382291      0.882459
  C      -2.558554     -5.775702      1.417452
  N      -3.595389     -6.082457      2.431246
  C      -4.909771     -6.393610      1.815530
  C      -6.010033     -6.116763      2.824081
  N      -5.757088     -4.828744      3.473637
  Mo     -3.942427     -4.154049      3.673928
  N      -2.986013     -5.310804      4.912332
  C      -2.235318     -6.462357      4.399588
  C      -3.112979     -7.140051      3.357321
  H      -1.973951     -7.165803      5.199544
  H      -1.281191     -6.132020      3.961164
  H      -3.984275     -7.595259      3.846552
  H      -2.577404     -7.926399      2.798473
  H      -6.982836     -6.114387      2.306927
  H      -6.055015     -6.922969      3.579529
  H      -5.032340     -5.725707      0.952432
  H      -4.938388     -7.435502      1.454893
  H      -1.854775     -4.031444      0.406947
  H      -3.567286     -4.368817      0.103434
  H      -1.584349     -5.806920      1.922497
  H      -2.559145     -6.533489      0.615764
  C      -3.232648     -1.667728      0.266266
  C      -2.987286     -2.050544      1.725981
  C      -1.607381     -1.560999      2.251871
  C      -0.423817     -2.381341      1.815755
  C      -0.029326     -3.499350      2.569858
  C       1.040796     -4.296454      2.174470
  C       1.769273     -3.999002      1.013202
  C       2.972626     -4.835720      0.627384
  C       4.021038     -4.852466      1.720452
  C       4.714535     -3.678564      2.051042
  C       5.648294     -3.668491      3.086844
  C       5.906919     -4.837105      3.810944
  C       5.230533     -6.012922      3.484761
  C       4.291103     -6.017576      2.448705
  C       1.386126     -2.879957      0.265095
  C       0.305840     -2.083939      0.658479
  C      -7.589728     -5.121031      5.149280
  C      -6.920756     -4.199574      4.129408
  C      -7.915832     -3.649599      3.075341
  C      -8.911039     -2.696128      3.682374
  C     -10.216331     -3.099884      3.998049
  C     -11.113127     -2.220940      4.602421
  C     -10.737986     -0.905062      4.909034
  C     -11.716633      0.039039      5.574193
  C     -12.163388     -0.447404      6.937119
  C     -13.488831     -0.835079      7.166345
  C     -13.892471     -1.300059      8.421430
  C     -12.971079     -1.382301      9.466383
  C     -11.644361     -0.996761      9.248747
  C     -11.245563     -0.535983      7.994349
  C      -9.436551     -0.499292      4.590180
  C      -8.537742     -1.380636      3.986643
  C      -3.874471     -6.639438      6.854879
  C      -3.344595     -5.295903      6.351608
  C      -2.187923     -4.717642      7.217412
  C      -0.856768     -5.391613      7.022135
  C      -0.535597     -6.600893      7.657442
  C       0.658220     -7.264211      7.371913
  C       1.573860     -6.740663      6.448069
  C       2.871040     -7.458252      6.144513
  C       3.977713     -7.113466      7.122165
  C       4.409844     -8.044874      8.073633
  C       5.420686     -7.722033      8.983451
  C       6.015240     -6.459632      8.950043
  C       5.592259     -5.522566      8.002395
  C       4.581044     -5.847187      7.097941
  C       1.274159     -5.511519      5.846889
  C       0.082361     -4.847610      6.135644
  H      -4.211061     -2.027147     -0.082129
  H      -2.458098     -2.051212     -0.411290
  H      -3.230134     -0.571811      0.187186
  H      -3.742043     -1.528999      2.328422
  H      -1.485728     -0.511958      1.939896
  H      -1.657312     -1.567830      3.351789
  H      -0.566817     -3.741271      3.489049
  H       1.341863     -5.146180      2.792248
  H       3.401570     -4.431785     -0.302382
  H       2.661204     -5.870848      0.415775
  H       4.513436     -2.760930      1.492525
  H       6.179448     -2.746232      3.329360
  H       6.635577     -4.832599      4.623320
  H       5.438148     -6.929036      4.040335
  H       3.765120     -6.941539      2.194051
  H       1.948487     -2.618920     -0.634557
  H       0.037647     -1.209089      0.061139
  H      -6.857613     -5.483274      5.884763
  H      -8.377084     -4.575100      5.685836
  H      -8.059219     -5.989369      4.664628
  H      -6.531283     -3.328380      4.676164
  H      -7.325800     -3.136297      2.299916
  H      -8.445707     -4.485028      2.592831
  H     -10.534630     -4.118964      3.764246
  H     -12.122249     -2.561758      4.845614
  H     -11.249522      1.031902      5.666620
  H     -12.602653      0.163101      4.931833
  H     -14.214419     -0.767020      6.352006
  H     -14.930879     -1.595483      8.582364
  H     -13.284237     -1.741664     10.448003
  H     -10.919215     -1.052964     10.062918
  H     -10.206512     -0.240454      7.828070
  H      -9.126198      0.525119      4.810111
  H      -7.531089     -1.033502      3.735251
  H      -4.705930     -6.986673      6.224860
  H      -3.103566     -7.420731      6.878133
  H      -4.251271     -6.519599      7.880003
  H      -4.171064     -4.575385      6.446511
  H      -2.091052     -3.648792      6.972766
  H      -2.509348     -4.780341      8.269091
  H      -1.227310     -7.029867      8.386171
  H       0.887447     -8.205533      7.877335
  H       3.191844     -7.190910      5.125758
  H       2.701626     -8.544979      6.162717
  H       3.952327     -9.037004      8.099109
  H       5.746761     -8.461440      9.717246
  H       6.807053     -6.206535      9.656948
  H       6.055032     -4.534434      7.966483
  H       4.258192     -5.110442      6.359437
  H       1.987461     -5.067913      5.148193
  H      -0.129719     -3.887657      5.659452
  N      -4.084500     -2.508682      4.720135
  H      -4.906672     -1.906965      4.818547
  H      -3.303932     -2.084464      5.229139
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.892793678938
  N      -3.153340     -3.473850      1.959353
  C      -2.783858     -4.351984      0.850296
  C      -2.558812     -5.744981      1.386808
  N      -3.591971     -6.048813      2.405179
  C      -4.907715     -6.362528      1.793891
  C      -6.006586     -6.086557      2.803540
  N      -5.753197     -4.798952      3.453835
  Mo     -3.938125     -4.118964      3.643176
  N      -2.969300     -5.266586      4.882251
  C      -2.220104     -6.418749      4.367006
  C      -3.105841     -7.101154      3.335254
  H      -1.951024     -7.118768      5.167764
  H      -1.270128     -6.087298      3.920282
  H      -3.974936     -7.549436      3.834737
  H      -2.576609     -7.893870      2.779162
  H      -6.979474     -6.083525      2.286366
  H      -6.052624     -6.893081      3.558618
  H      -5.032219     -5.695401      0.930325
  H      -4.936170     -7.404630      1.433703
  H      -1.855897     -4.001813      0.373316
  H      -3.568718     -4.338872      0.072253
  H      -1.582278     -5.776481      1.887238
  H      -2.563912     -6.504208      0.586514
  C      -3.228879     -1.636479      0.232860
  C      -2.983643     -2.018350      1.692666
  C      -1.603455     -1.530979      2.220308
  C      -0.422449     -2.360394      1.794821
  C      -0.028637     -3.467970      2.564807
  C       1.037691     -4.274566      2.177461
  C       1.761415     -3.997365      1.007799
  C       2.951536     -4.851156      0.622183
  C       3.989185     -4.931811      1.723615
  C       4.658605     -3.773611      2.148077
  C       5.601567     -3.829527      3.173834
  C       5.891759     -5.048826      3.795646
  C       5.233756     -6.206804      3.380707
  C       4.286627     -6.146182      2.353318
  C       1.378861     -2.888598      0.244363
  C       0.303298     -2.082854      0.630015
  C      -7.572750     -5.103887      5.142951
  C      -6.914080     -4.176406      4.121789
  C      -7.918942     -3.626394      3.077120
  C      -8.919788     -2.686318      3.695162
  C     -10.222067     -3.101211      4.008779
  C     -11.123319     -2.233285      4.622487
  C     -10.755986     -0.917798      4.940403
  C     -11.739983      0.014200      5.614885
  C     -12.185958     -0.489508      6.971967
  C     -13.508480     -0.891838      7.193333
  C     -13.911626     -1.373350      8.442397
  C     -12.992580     -1.457598      9.489371
  C     -11.668875     -1.057392      9.279652
  C     -11.270562     -0.580160      8.031152
  C      -9.457511     -0.500830      4.623796
  C      -8.554099     -1.371303      4.011293
  C      -3.860124     -6.594023      6.822184
  C      -3.321531     -5.252636      6.321865
  C      -2.156605     -4.687606      7.184693
  C      -0.833223     -5.380922      7.002835
  C      -0.536479     -6.593979      7.641481
  C       0.656811     -7.268585      7.379591
  C       1.597617     -6.752853      6.477570
  C       2.900755     -7.475613      6.210234
  C       3.997608     -7.088928      7.183064
  C       4.408589     -7.975225      8.186532
  C       5.409391     -7.616218      9.093852
  C       6.015136     -6.361550      9.006657
  C       5.613178     -5.469991      8.007343
  C       4.612248     -5.831016      7.105262
  C       1.317953     -5.522559      5.866643
  C       0.127074     -4.847367      6.131928
  H      -4.210938     -1.990341     -0.111451
  H      -2.459541     -2.027129     -0.446519
  H      -3.218874     -0.540763      0.150906
  H      -3.737060     -1.495493      2.295225
  H      -1.475575     -0.484150      1.903423
  H      -1.658004     -1.532416      3.320145
  H      -0.564503     -3.692875      3.489428
  H       1.339323     -5.117564      2.803845
  H       3.403590     -4.436872     -0.292537
  H       2.618203     -5.871836      0.373564
  H       4.431938     -2.817609      1.669624
  H       6.114643     -2.919224      3.489774
  H       6.623909     -5.096363      4.603344
  H       5.456402     -7.159888      3.864347
  H       3.770559     -7.055184      2.033984
  H       1.939922     -2.642473     -0.660452
  H       0.036012     -1.215032      0.022045
  H      -6.833788     -5.467753      5.870720
  H      -8.356360     -4.561046      5.688217
  H      -8.045506     -5.971105      4.659323
  H      -6.523432     -3.307186      4.670554
  H      -7.337685     -3.102423      2.302065
  H      -8.442393     -4.463778      2.590853
  H     -10.533719     -4.120463      3.766605
  H     -12.129997     -2.581960      4.864904
  H     -11.277721      1.008164      5.718983
  H     -12.626278      0.140593      4.973344
  H     -14.232245     -0.822212      6.377420
  H     -14.947798     -1.679997      8.597033
  H     -13.305234     -1.829835     10.466406
  H     -10.945651     -1.115023     10.095515
  H     -10.233697     -0.273165      7.871532
  H      -9.153188      0.523449      4.852837
  H      -7.549759     -1.015727      3.762246
  H      -4.698630     -6.931466      6.196198
  H      -3.095931     -7.382157      6.837442
  H      -4.230192     -6.475599      7.850046
  H      -4.140816     -4.524792      6.422684
  H      -2.043418     -3.622142      6.932294
  H      -2.484142     -4.737947      8.235414
  H      -1.245274     -7.015544      8.358061
  H       0.865829     -8.213003      7.888166
  H       3.229957     -7.247746      5.183894
  H       2.735163     -8.561312      6.273213
  H       3.942085     -8.961244      8.254848
  H       5.718327     -8.320965      9.868129
  H       6.799567     -6.080048      9.711190
  H       6.086116     -4.489093      7.927479
  H       4.312085     -5.131616      6.322766
  H       2.048186     -5.087045      5.180175
  H      -0.066641     -3.885450      5.651582
  N      -4.087266     -2.470583      4.684070
  H      -4.914429     -1.876061      4.784433
  H      -3.309925     -2.040565      5.193220
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.892951796050
  N      -3.138721     -3.443467      1.997691
  C      -2.763565     -4.307140      0.879378
  C      -2.536018     -5.706339      1.398141
  N      -3.570979     -6.024444      2.410276
  C      -4.883011     -6.335991      1.790934
  C      -5.985623     -6.076237      2.799941
  N      -5.739658     -4.795043      3.465132
  Mo     -3.926653     -4.112430      3.669946
  N      -2.956906     -5.273430      4.896571
  C      -2.202624     -6.415441      4.368812
  C      -3.084447     -7.087765      3.327567
  H      -1.931942     -7.123128      5.162510
  H      -1.254408     -6.073072      3.927024
  H      -3.953485     -7.543647      3.819733
  H      -2.553329     -7.872176      2.761490
  H      -6.956214     -6.070868      2.278416
  H      -6.032389     -6.891078      3.545855
  H      -5.006171     -5.659793      0.934325
  H      -4.905820     -7.374308      1.419258
  H      -1.835223     -3.948036      0.409934
  H      -3.546762     -4.285523      0.099826
  H      -1.559886     -5.743218      1.899274
  H      -2.539475     -6.455419      0.588362
  C      -3.229244     -1.587068      0.292402
  C      -2.976074     -1.984062      1.746614
  C      -1.595401     -1.496263      2.273727
  C      -0.418350     -2.319655      1.828937
  C      -0.017702     -3.435402      2.581892
  C       1.040140     -4.240887      2.172018
  C       1.748853     -3.954472      0.995895
  C       2.917771     -4.820932      0.579140
  C       3.933244     -5.024107      1.685594
  C       4.579329     -3.919613      2.261795
  C       5.516954     -4.092028      3.279337
  C       5.822466     -5.375470      3.743449
  C       5.180875     -6.480409      3.183377
  C       4.242563     -6.303662      2.161536
  C       1.362091     -2.835220      0.250550
  C       0.294235     -2.030521      0.658629
  C      -7.573302     -5.116294      5.133621
  C      -6.908382     -4.179194      4.125153
  C      -7.904582     -3.624925      3.075130
  C      -8.910442     -2.687759      3.688995
  C     -10.213188     -3.105455      3.996159
  C     -11.119140     -2.239561      4.605225
  C     -10.756353     -0.923373      4.924595
  C     -11.745969      0.006943      5.592826
  C     -12.199487     -0.496287      6.947391
  C     -13.521737     -0.903739      7.159815
  C     -13.931950     -1.384780      8.406543
  C     -13.020405     -1.463287      9.460238
  C     -11.697138     -1.057793      9.259541
  C     -11.291698     -0.581102      8.013313
  C      -9.457290     -0.503636      4.614752
  C      -8.549048     -1.372165      4.007109
  C      -3.847342     -6.630999      6.814661
  C      -3.316028     -5.279964      6.334012
  C      -2.154668     -4.721902      7.204901
  C      -0.827284     -5.405217      7.016496
  C      -0.518429     -6.616821      7.651187
  C       0.683702     -7.275717      7.391045
  C       1.619983     -6.747591      6.492319
  C       2.937548     -7.447813      6.239208
  C       4.027065     -7.003064      7.194998
  C       4.449170     -7.837788      8.237627
  C       5.440644     -7.423548      9.130957
  C       6.025210     -6.163567      8.991713
  C       5.612372     -5.323778      7.953206
  C       4.621349     -5.740500      7.064607
  C       1.324318     -5.522539      5.877964
  C       0.125884     -4.861644      6.144193
  H      -4.211620     -1.941076     -0.050753
  H      -2.462196     -1.967581     -0.395046
  H      -3.223450     -0.490656      0.221572
  H      -3.730453     -1.472661      2.357716
  H      -1.471983     -0.445921      1.967337
  H      -1.642906     -1.508898      3.373705
  H      -0.542693     -3.669413      3.510305
  H       1.344515     -5.094469      2.782216
  H       3.403929     -4.364047     -0.297208
  H       2.551054     -5.807164      0.249670
  H       4.340879     -2.914250      1.906563
  H       6.015856     -3.222366      3.710994
  H       6.551589     -5.514510      4.542731
  H       5.411481     -7.484394      3.545402
  H       3.745005     -7.172597      1.723830
  H       1.912164     -2.581394     -0.658755
  H       0.021837     -1.155300      0.063902
  H      -6.838931     -5.485652      5.863111
  H      -8.360926     -4.578370      5.678071
  H      -8.042224     -5.979610      4.639668
  H      -6.525481     -3.313278      4.684408
  H      -7.318308     -3.097382      2.306424
  H      -8.423449     -4.460730      2.581497
  H     -10.521248     -4.125231      3.752096
  H     -12.126339     -2.589818      4.842737
  H     -11.286022      1.001667      5.699137
  H     -12.628572      0.131325      4.945933
  H     -14.239772     -0.838387      6.338649
  H     -14.967871     -1.695427      8.554036
  H     -13.338574     -1.835105     10.435539
  H     -10.979766     -1.110755     10.080735
  H     -10.255091     -0.269803      7.861234
  H      -9.156501      0.521279      4.845098
  H      -7.544330     -1.014600      3.763076
  H      -4.680004     -6.967914      6.180912
  H      -3.077018     -7.413129      6.825106
  H      -4.224106     -6.527214      7.841659
  H      -4.138484     -4.557056      6.442566
  H      -2.045315     -3.653219      6.964714
  H      -2.482357     -4.786082      8.254877
  H      -1.223304     -7.048875      8.365213
  H       0.903366     -8.217719      7.899471
  H       3.259354     -7.245636      5.205442
  H       2.798383     -8.534456      6.338433
  H       3.998411     -8.827262      8.347858
  H       5.758132     -8.088972      9.935780
  H       6.802007     -5.838600      9.685752
  H       6.069512     -4.339738      7.831600
  H       4.315735     -5.081935      6.249600
  H       2.046721     -5.079946      5.187982
  H      -0.079298     -3.901143      5.665877
  N      -4.088848     -2.480591      4.732138
  H      -4.916791     -1.886627      4.830710
  H      -3.315123     -2.051871      5.248055
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893113428605
  N      -3.140050     -3.426444      1.963437
  C      -2.767124     -4.276799      0.834246
  C      -2.533727     -5.681223      1.335948
  N      -3.562216     -6.011844      2.350334
  C      -4.876137     -6.323573      1.734995
  C      -5.974922     -6.078453      2.752226
  N      -5.730200     -4.803557      3.429059
  Mo     -3.919722     -4.114840      3.630609
  N      -2.941289     -5.286261      4.839371
  C      -2.180437     -6.415466      4.296220
  C      -3.065214     -7.082899      3.253242
  H      -1.900349     -7.129179      5.080839
  H      -1.239051     -6.059867      3.850752
  H      -3.928788     -7.548319      3.745904
  H      -2.533947     -7.858461      2.675234
  H      -6.947150     -6.070899      2.233782
  H      -6.016217     -6.901542      3.489280
  H      -5.006702     -5.640046      0.885373
  H      -4.896884     -7.358590      1.353962
  H      -1.842567     -3.909857      0.363628
  H      -3.554886     -4.249726      0.059437
  H      -1.555052     -5.721989      1.830974
  H      -2.541035     -6.421040      0.517870
  C      -3.253261     -1.559858      0.269672
  C      -2.996219     -1.962880      1.721554
  C      -1.621832     -1.458442      2.252830
  C      -0.438250     -2.274307      1.812051
  C      -0.026362     -3.380748      2.571303
  C       1.033261     -4.184252      2.161955
  C       1.732475     -3.905234      0.978407
  C       2.887743     -4.782983      0.549172
  C       3.873197     -5.085747      1.659118
  C       4.495445     -4.041227      2.359327
  C       5.419848     -4.309779      3.368713
  C       5.733546     -5.630679      3.702001
  C       5.109205     -6.677941      3.022949
  C       4.186684     -6.404479      2.008368
  C       1.337967     -2.791391      0.228910
  C       0.268472     -1.988783      0.636726
  C      -7.547969     -5.146552      5.110079
  C      -6.897316     -4.198648      4.102038
  C      -7.906275     -3.642788      3.065646
  C      -8.903899     -2.706168      3.693411
  C     -10.199481     -3.125490      4.027390
  C     -11.096034     -2.258562      4.648670
  C     -10.730979     -0.939630      4.953622
  C     -11.710697     -0.007080      5.633283
  C     -12.139366     -0.500856      6.999200
  C     -13.455570     -0.913906      7.236674
  C     -13.842813     -1.385330      8.494313
  C     -12.914049     -1.448451      9.533871
  C     -11.596679     -1.037377      9.308040
  C     -11.214115     -0.570264      8.051007
  C      -9.438943     -0.518416      4.617628
  C      -8.540027     -1.388038      3.998046
  C      -3.833225     -6.682394      6.730169
  C      -3.312025     -5.319383      6.273263
  C      -2.161662     -4.764699      7.158989
  C      -0.826427     -5.435203      6.981414
  C      -0.510792     -6.643768      7.618453
  C       0.709855     -7.278128      7.386197
  C       1.659133     -6.727803      6.515056
  C       3.003243     -7.392272      6.314159
  C       4.036217     -6.909377      7.313940
  C       4.417932     -7.715025      8.394423
  C       5.350315     -7.263075      9.331559
  C       5.914880     -5.992918      9.200306
  C       5.542623     -5.182085      8.124603
  C       4.610833     -5.637158      7.191583
  C       1.351819     -5.511466      5.889590
  C       0.133467     -4.876409      6.126557
  H      -4.230577     -1.925050     -0.076144
  H      -2.480914     -1.926749     -0.419143
  H      -3.261431     -0.463221      0.204729
  H      -3.759254     -1.466571      2.334415
  H      -1.507657     -0.408161      1.943300
  H      -1.672214     -1.467665      3.352521
  H      -0.545345     -3.610314      3.504100
  H       1.342086     -5.032232      2.777999
  H       3.410871     -4.298744     -0.290904
  H       2.497161     -5.736187      0.155165
  H       4.250535     -3.006849      2.106723
  H       5.903952     -3.485047      3.895080
  H       6.455057     -5.843854      4.491264
  H       5.344817     -7.712748      3.279534
  H       3.709669     -7.228388      1.471906
  H       1.881644     -2.541539     -0.685275
  H      -0.010647     -1.119083      0.037247
  H      -6.804539     -5.517593      5.829369
  H      -8.331797     -4.614814      5.666072
  H      -8.018377     -6.008294      4.614947
  H      -6.514728     -3.334184      4.663687
  H      -7.329946     -3.112366      2.291441
  H      -8.430706     -4.477628      2.576386
  H     -10.509317     -4.147383      3.794896
  H     -12.097760     -2.609684      4.907015
  H     -11.250772      0.989108      5.724668
  H     -12.604459      0.111063      5.000707
  H     -14.187164     -0.860178      6.426768
  H     -14.874392     -1.700332      8.661403
  H     -13.214321     -1.812548     10.517679
  H     -10.865867     -1.078295     10.117943
  H     -10.181989     -0.254282      7.879719
  H      -9.136354      0.508278      4.837197
  H      -7.540635     -1.029901      3.734017
  H      -4.659763     -7.017592      6.087546
  H      -3.056117     -7.457731      6.732786
  H      -4.216689     -6.596898      7.756397
  H      -4.140713     -4.605014      6.387913
  H      -2.055919     -3.693433      6.928356
  H      -2.496946     -4.839677      8.205786
  H      -1.223603     -7.092126      8.314350
  H       0.936106     -8.215374      7.900371
  H       3.363133     -7.188667      5.293797
  H       2.891365     -8.481709      6.416332
  H       3.981726     -8.711455      8.500073
  H       5.637250     -7.906895     10.164834
  H       6.644918     -5.638061      9.929447
  H       5.984193     -4.190250      8.009444
  H       4.336966     -4.999790      6.348522
  H       2.077845     -5.054884      5.213078
  H      -0.079246     -3.920255      5.642939
  N      -4.085882     -2.493140      4.710036
  H      -4.918885     -1.909859      4.826810
  H      -3.312197     -2.064612      5.225966
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893275482046
  N      -3.129875     -3.396483      1.932623
  C      -2.754969     -4.238934      0.798425
  C      -2.513440     -5.644993      1.291555
  N      -3.536939     -5.986022      2.307360
  C      -4.850398     -6.303679      1.693904
  C      -5.948306     -6.070012      2.715318
  N      -5.709432     -4.797107      3.397440
  Mo     -3.903376     -4.098017      3.596784
  N      -2.917647     -5.270114      4.797395
  C      -2.147316     -6.388835      4.247325
  C      -3.029593     -7.059107      3.202709
  H      -1.857908     -7.103504      5.027204
  H      -1.212042     -6.020928      3.799359
  H      -3.888123     -7.534071      3.695012
  H      -2.493872     -7.826861      2.618510
  H      -6.921252     -6.065808      2.198051
  H      -5.983145     -6.897212      3.447956
  H      -4.988170     -5.617271      0.847770
  H      -4.865837     -7.337216      1.308686
  H      -1.833089     -3.865720      0.327303
  H      -3.544766     -4.211958      0.025712
  H      -1.533561     -5.684492      1.783449
  H      -2.519957     -6.379695      0.468939
  C      -3.262820     -1.526983      0.241731
  C      -3.002230     -1.930611      1.692799
  C      -1.631864     -1.413066      2.225025
  C      -0.444870     -2.228024      1.791490
  C      -0.033516     -3.329007      2.557833
  C       1.021764     -4.139877      2.151223
  C       1.717714     -3.873544      0.962883
  C       2.853091     -4.772152      0.523765
  C       3.788014     -5.188098      1.639138
  C       4.372920     -4.224598      2.474599
  C       5.252332     -4.599618      3.490579
  C       5.559868     -5.947795      3.693255
  C       4.973818     -6.916369      2.876573
  C       4.093764     -6.536096      1.858725
  C       1.328714     -2.759899      0.209640
  C       0.263006     -1.950738      0.614320
  C      -7.517270     -5.160799      5.083403
  C      -6.878175     -4.203235      4.076835
  C      -7.897001     -3.649132      3.049293
  C      -8.892368     -2.718371      3.689416
  C     -10.180458     -3.145753      4.041554
  C     -11.072905     -2.285221      4.677419
  C     -10.711080     -0.964870      4.979785
  C     -11.685577     -0.039275      5.676371
  C     -12.091541     -0.538259      7.047150
  C     -13.400684     -0.963099      7.302057
  C     -13.766405     -1.439224      8.564336
  C     -12.822937     -1.495350      9.590948
  C     -11.512434     -1.072657      9.347583
  C     -11.151309     -0.600787      8.085998
  C      -9.426706     -0.535386      4.625231
  C      -8.532060     -1.398461      3.990615
  C      -3.809732     -6.693880      6.669635
  C      -3.301227     -5.321396      6.228072
  C      -2.165679     -4.760645      7.128486
  C      -0.821517     -5.416566      6.963402
  C      -0.499197     -6.621674      7.604069
  C       0.734265     -7.237513      7.391026
  C       1.690678     -6.670542      6.538225
  C       3.049928     -7.311291      6.369285
  C       4.043001     -6.809662      7.400799
  C       4.390456     -7.600161      8.503535
  C       5.280976     -7.128929      9.471088
  C       5.837542     -5.854190      9.348991
  C       5.499577     -5.057915      8.251636
  C       4.609405     -5.532533      7.287769
  C       1.375553     -5.459975      5.906756
  C       0.142983     -4.845129      6.122484
  H      -4.235994     -1.901391     -0.105683
  H      -2.486203     -1.884574     -0.447130
  H      -3.282145     -0.430413      0.179425
  H      -3.771540     -1.443783      2.305649
  H      -1.522852     -0.364456      1.908397
  H      -1.684771     -1.414757      3.324447
  H      -0.551367     -3.550440      3.493178
  H       1.328297     -4.983621      2.774517
  H       3.426238     -4.263065     -0.268285
  H       2.436673     -5.680682      0.056884
  H       4.131475     -3.169436      2.325885
  H       5.706578     -3.835961      4.124803
  H       6.247933     -6.242302      4.486251
  H       5.206007     -7.972250      3.026142
  H       3.647027     -7.298019      1.214990
  H       1.871688     -2.517491     -0.706917
  H      -0.013257     -1.083741      0.009765
  H      -6.767776     -5.530863      5.796815
  H      -8.301112     -4.636411      5.646265
  H      -7.984760     -6.022664      4.585902
  H      -6.499724     -3.337879      4.640039
  H      -7.329049     -3.112904      2.272950
  H      -8.422514     -4.484107      2.561481
  H     -10.487874     -4.169031      3.812107
  H     -12.068586     -2.642816      4.949789
  H     -11.229169      0.958878      5.763646
  H     -12.588714      0.075966      5.056682
  H     -14.143820     -0.914840      6.502417
  H     -14.792769     -1.763403      8.745245
  H     -13.106501     -1.863077     10.578333
  H     -10.770175     -1.108144     10.147232
  H     -10.124468     -0.275660      7.900927
  H      -9.126679      0.492491      4.842610
  H      -7.538482     -1.034489      3.712994
  H      -4.627344     -7.033532      6.017988
  H      -3.023617     -7.459996      6.671205
  H      -4.201616     -6.621237      7.693603
  H      -4.138690     -4.617259      6.341799
  H      -2.067677     -3.687177      6.904483
  H      -2.508692     -4.844565      8.171949
  H      -1.217107     -7.083001      8.286158
  H       0.966287     -8.171141      7.909013
  H       3.435037     -7.100664      5.360206
  H       2.955013     -8.402575      6.467156
  H       3.960474     -8.599914      8.602583
  H       5.542401     -7.761840     10.320927
  H       6.534483     -5.484427     10.102625
  H       5.933692     -4.061970      8.144816
  H       4.359384     -4.904484      6.430011
  H       2.103791     -4.991900      5.240537
  H      -0.076535     -3.892686      5.634893
  N      -4.079384     -2.481800      4.684599
  H      -4.916389     -1.905390      4.806006
  H      -3.307520     -2.049900      5.200242
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893348510171
  N      -3.138806     -3.400348      1.921494
  C      -2.759170     -4.252796      0.796818
  C      -2.510753     -5.651931      1.306052
  N      -3.532714     -5.989231      2.324995
  C      -4.844498     -6.319928      1.713863
  C      -5.944277     -6.080091      2.732767
  N      -5.710920     -4.799325      3.402296
  Mo     -3.909087     -4.089113      3.593625
  N      -2.918043     -5.241213      4.807851
  C      -2.143458     -6.364669      4.271542
  C      -3.019742     -7.050791      3.231473
  H      -1.851986     -7.069870      5.058876
  H      -1.208063     -5.999812      3.821064
  H      -3.876078     -7.527517      3.726308
  H      -2.477137     -7.819694      2.655508
  H      -6.917931     -6.085885      2.216752
  H      -5.973556     -6.900076      3.473737
  H      -4.986784     -5.642931      0.860896
  H      -4.854262     -7.357342      1.339596
  H      -1.837665     -3.881737      0.322614
  H      -3.547281     -4.238366      0.022197
  H      -1.532032     -5.680828      1.800254
  H      -2.510906     -6.395002      0.490832
  C      -3.268645     -1.544728      0.213532
  C      -3.011734     -1.936755      1.668620
  C      -1.641606     -1.416402      2.198280
  C      -0.450361     -2.234293      1.779259
  C      -0.052852     -3.335499      2.552998
  C       1.002875     -4.153756      2.159619
  C       1.714634     -3.893377      0.979217
  C       2.854917     -4.794040      0.551212
  C       3.793855     -5.171973      1.675128
  C       4.416206     -4.181384      2.450113
  C       5.274834     -4.525684      3.494425
  C       5.531197     -5.869866      3.780668
  C       4.923116     -6.863882      3.011918
  C       4.056160     -6.514363      1.972098
  C       1.340357     -2.777633      0.220164
  C       0.273650     -1.962890      0.610466
  C      -7.522220     -5.158225      5.086168
  C      -6.882598     -4.205167      4.075692
  C      -7.900945     -3.658989      3.042472
  C      -8.897418     -2.726242      3.678973
  C     -10.185174     -3.154726      4.031421
  C     -11.078532     -2.295146      4.667706
  C     -10.717461     -0.974779      4.971321
  C     -11.691488     -0.050950      5.671149
  C     -12.095971     -0.554377      7.040696
  C     -13.405247     -0.978406      7.296634
  C     -13.768822     -1.458932      8.558009
  C     -12.823064     -1.520573      9.582360
  C     -11.512232     -1.098959      9.337852
  C     -11.153309     -0.622560      8.077255
  C      -9.433721     -0.543984      4.615468
  C      -8.538645     -1.405697      3.979248
  C      -3.797600     -6.640500      6.706907
  C      -3.293551     -5.273741      6.243121
  C      -2.158489     -4.693568      7.133917
  C      -0.812821     -5.347996      6.969011
  C      -0.487806     -6.551243      7.613981
  C       0.738199     -7.176712      7.384929
  C       1.684564     -6.619644      6.512930
  C       3.028008     -7.281867      6.303937
  C       4.042775     -6.847048      7.345257
  C       4.396421     -7.696972      8.399923
  C       5.310197     -7.286950      9.374112
  C       5.885460     -6.016628      9.305192
  C       5.541039     -5.160079      8.255916
  C       4.626667     -5.572841      7.285702
  C       1.372851     -5.405177      5.889939
  C       0.147251     -4.781410      6.120022
  H      -4.239440     -1.922716     -0.136341
  H      -2.487582     -1.904499     -0.469378
  H      -3.290481     -0.448449      0.145359
  H      -3.781393     -1.443158      2.275960
  H      -1.531948     -0.370788      1.871498
  H      -1.698574     -1.407921      3.297486
  H      -0.581824     -3.551889      3.483504
  H       1.300867     -4.993082      2.792815
  H       3.421273     -4.295519     -0.252610
  H       2.444638     -5.716830      0.108657
  H       4.214664     -3.128744      2.237266
  H       5.749730     -3.741630      4.087446
  H       6.201186     -6.139095      4.598938
  H       5.122087     -7.915597      3.221937
  H       3.582159     -7.296687      1.373359
  H       1.895884     -2.538349     -0.689755
  H       0.009168     -1.096166      0.000083
  H      -6.774994     -5.520586      5.806014
  H      -8.311422     -4.634659      5.641992
  H      -7.982675     -6.025224      4.590973
  H      -6.508185     -3.334178      4.633076
  H      -7.331782     -3.125987      2.264819
  H      -8.426840     -4.495931      2.558244
  H     -10.492670     -4.177906      3.801360
  H     -12.073757     -2.654707      4.939366
  H     -11.234990      0.947029      5.760771
  H     -12.594831      0.066644      5.052048
  H     -14.150054     -0.926260      6.498698
  H     -14.795226     -1.782538      8.740069
  H     -13.105101     -1.891891     10.568912
  H     -10.768196     -1.138883     10.135719
  H     -10.126430     -0.298476      7.890322
  H      -9.134557      0.484266      4.832687
  H      -7.545758     -1.040430      3.700287
  H      -4.619253     -6.988341      6.064605
  H      -3.010830     -7.405986      6.711508
  H      -4.180737     -6.555910      7.733137
  H      -4.134311     -4.571707      6.349330
  H      -2.067500     -3.622026      6.898317
  H      -2.495851     -4.767101      8.179823
  H      -1.200187     -7.006160      8.306164
  H       0.971447     -8.110817      7.901449
  H       3.404340     -7.033491      5.300389
  H       2.910623     -8.374319      6.351091
  H       3.954142     -8.694716      8.455260
  H       5.577118     -7.965481     10.186390
  H       6.600904     -5.695716     10.063965
  H       5.987115     -4.165757      8.193326
  H       4.362507     -4.895571      6.470324
  H       2.098546     -4.940219      5.218169
  H      -0.072239     -3.829538      5.631672
  N      -4.091682     -2.461376      4.663033
  H      -4.930546     -1.885324      4.773082
  H      -3.321921     -2.021682      5.175203
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893447700758
  N      -3.140327     -3.395869      1.948619
  C      -2.757979     -4.241871      0.819544
  C      -2.508812     -5.643554      1.321647
  N      -3.531723     -5.987123      2.338193
  C      -4.842072     -6.317302      1.723460
  C      -5.944379     -6.083752      2.740804
  N      -5.714055     -4.805957      3.417337
  Mo     -3.913329     -4.093304      3.615392
  N      -2.919833     -5.249011      4.825059
  C      -2.143705     -6.369615      4.284441
  C      -3.018580     -7.051554      3.241271
  H      -1.852221     -7.077413      5.069933
  H      -1.207922     -6.002158      3.836564
  H      -3.875145     -7.530589      3.733523
  H      -2.475480     -7.818110      2.662696
  H      -6.917339     -6.087842      2.223620
  H      -5.974251     -6.907269      3.477969
  H      -4.983133     -5.636918      0.872951
  H      -4.848931     -7.353033      1.344506
  H      -1.836442     -3.866468      0.349112
  H      -3.544979     -4.223857      0.043869
  H      -1.529622     -5.674208      1.815836
  H      -2.507932     -6.382755      0.502862
  C      -3.266887     -1.526795      0.255719
  C      -3.011232     -1.930674      1.707755
  C      -1.642414     -1.415900      2.243802
  C      -0.451224     -2.227992      1.814949
  C      -0.048293     -3.334791      2.578508
  C       1.009253     -4.146333      2.175743
  C       1.716289     -3.873404      0.995391
  C       2.855989     -4.766641      0.552164
  C       3.791038     -5.184597      1.665939
  C       4.403778     -4.223040      2.484327
  C       5.278093     -4.604291      3.502246
  C       5.557962     -5.957023      3.720109
  C       4.952958     -6.922243      2.913569
  C       4.072885     -6.535900      1.898172
  C       1.334870     -2.753650      0.245955
  C       0.267331     -1.945275      0.646015
  C      -7.531822     -5.170758      5.094860
  C      -6.888634     -4.214955      4.089163
  C      -7.901856     -3.666938      3.051883
  C      -8.900286     -2.731876      3.681798
  C     -10.191620     -3.156499      4.025843
  C     -11.087980     -2.292549      4.652046
  C     -10.726555     -0.971561      4.953000
  C     -11.704902     -0.042084      5.639194
  C     -12.124472     -0.538397      7.006852
  C     -13.437244     -0.958662      7.251026
  C     -13.815181     -1.432313      8.510797
  C     -12.880431     -1.490718      9.545460
  C     -11.566255     -1.072692      9.312791
  C     -11.193026     -0.603204      8.053725
  C      -9.438943     -0.545029      4.606331
  C      -8.540676     -1.411235      3.980740
  C      -3.791649     -6.650818      6.724204
  C      -3.288439     -5.283200      6.261304
  C      -2.147850     -4.705362      7.145784
  C      -0.803767     -5.362015      6.976646
  C      -0.475385     -6.562777      7.623997
  C       0.751315     -7.187092      7.394491
  C       1.693896     -6.633313      6.516593
  C       3.039882     -7.291278      6.306073
  C       4.062219     -6.834670      7.329583
  C       4.430020     -7.665339      8.395158
  C       5.352145     -7.235741      9.353083
  C       5.921587     -5.964634      9.256586
  C       5.562950     -5.127671      8.196085
  C       4.640597     -5.560107      7.242385
  C       1.376327     -5.423144      5.886940
  C       0.152056     -4.798184      6.120792
  H      -4.237996     -1.901187     -0.097453
  H      -2.485995     -1.881464     -0.430141
  H      -3.287680     -0.429923      0.196005
  H      -3.780380     -1.441838      2.319156
  H      -1.533413     -0.366428      1.929122
  H      -1.699436     -1.420017      3.343223
  H      -0.572956     -3.559394      3.509600
  H       1.311545     -4.990744      2.799626
  H       3.426974     -4.249054     -0.236183
  H       2.443972     -5.674451      0.080440
  H       4.188050     -3.164420      2.321313
  H       5.748067     -3.842660      4.127527
  H       6.237521     -6.255502      4.519861
  H       5.163853     -7.980881      3.075214
  H       3.602629     -7.295695      1.268794
  H       1.887524     -2.504461     -0.663156
  H      -0.001355     -1.073693      0.044319
  H      -6.786882     -5.534046      5.816637
  H      -8.323683     -4.649289      5.648965
  H      -7.989923     -6.037174      4.596325
  H      -6.516433     -3.346274      4.651246
  H      -7.328220     -3.135364      2.276480
  H      -8.426076     -4.503340      2.564851
  H     -10.499561     -4.179701      3.796312
  H     -12.086330     -2.648561      4.916935
  H     -11.246712      0.955128      5.728885
  H     -12.601949      0.075381      5.010959
  H     -14.173467     -0.908785      6.444973
  H     -14.844168     -1.752916      8.683499
  H     -13.173642     -1.856538     10.530829
  H     -10.830850     -1.109899     10.118785
  H     -10.163593     -0.281721      7.876284
  H      -9.139587      0.483628      4.821530
  H      -7.545103     -1.048820      3.707650
  H      -4.619439     -6.994919      6.087768
  H      -3.006453     -7.418045      6.720586
  H      -4.166885     -6.568956      7.753660
  H      -4.128101     -4.580631      6.373178
  H      -2.055579     -3.634644      6.907147
  H      -2.482360     -4.775169      8.193025
  H      -1.183808     -7.014084      8.322555
  H       0.987247     -8.118851      7.914166
  H       3.405165     -7.055694      5.294864
  H       2.929662     -8.383720      6.372075
  H       3.992308     -8.663734      8.471871
  H       5.629375     -7.899099     10.174430
  H       6.644048     -5.628306     10.001998
  H       6.006147     -4.133668      8.110551
  H       4.368219     -4.899702      6.416353
  H       2.099150     -4.961135      5.210018
  H      -0.070293     -3.848874      5.628314
  N      -4.101338     -2.471574      4.691862
  H      -4.943620     -1.901761      4.808858
  H      -3.334018     -2.031611      5.207697
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893467536197
  N      -3.133549     -3.392162      1.950292
  C      -2.750977     -4.242356      0.824544
  C      -2.502015     -5.642473      1.331097
  N      -3.524964     -5.982191      2.348992
  C      -4.834966     -6.313627      1.734850
  C      -5.937415     -6.077198      2.750866
  N      -5.707617     -4.797260      3.423626
  Mo     -3.906825     -4.083659      3.619663
  N      -2.914349     -5.235626      4.833762
  C      -2.138726     -6.358442      4.297149
  C      -3.013189     -7.043443      3.256204
  H      -1.846881     -7.063160      5.085523
  H      -1.202905     -5.992478      3.848361
  H      -3.870489     -7.519675      3.749770
  H      -2.470319     -7.812671      2.680878
  H      -6.910232     -6.082946      2.233456
  H      -5.967604     -6.898252      3.490741
  H      -4.975053     -5.635477      0.882366
  H      -4.841817     -7.350450      1.358720
  H      -1.829128     -3.868629      0.353295
  H      -3.537638     -4.226373      0.048426
  H      -1.521839     -5.672458      1.823940
  H      -2.502439     -6.384252      0.514626
  C      -3.267620     -1.532899      0.248914
  C      -3.006678     -1.928131      1.702236
  C      -1.636505     -1.408836      2.230394
  C      -0.447033     -2.224295      1.804776
  C      -0.040999     -3.323589      2.577263
  C       1.014870     -4.138696      2.178166
  C       1.716657     -3.877043      0.992591
  C       2.854547     -4.773649      0.552976
  C       3.786099     -5.195440      1.668649
  C       4.401730     -4.235720      2.487007
  C       5.278421     -4.619418      3.501642
  C       5.555947     -5.972942      3.718102
  C       4.944638     -6.936553      2.914828
  C       4.064506     -6.547673      1.900443
  C       1.331605     -2.765256      0.233190
  C       0.266110     -1.952859      0.629979
  C      -7.526947     -5.159622      5.099125
  C      -6.882841     -4.204987      4.093171
  C      -7.894815     -3.658070      3.053931
  C      -8.896801     -2.726101      3.682646
  C     -10.188262     -3.154133      4.021685
  C     -11.088002     -2.293722      4.647781
  C     -10.729986     -0.972967      4.953459
  C     -11.711873     -0.047821      5.640380
  C     -12.135032     -0.551012      7.004435
  C     -13.447745     -0.974920      7.242284
  C     -13.828858     -1.455566      8.498403
  C     -12.897430     -1.517244      9.535774
  C     -11.583380     -1.095456      9.309510
  C     -11.206955     -0.619079      8.054052
  C      -9.442414     -0.542836      4.611277
  C      -8.540634     -1.405579      3.986020
  C      -3.791034     -6.636818      6.729720
  C      -3.288529     -5.268638      6.268236
  C      -2.151225     -4.689378      7.155628
  C      -0.806688     -5.344723      6.985696
  C      -0.479056     -6.546692      7.630753
  C       0.745546     -7.173411      7.397680
  C       1.686624     -6.621407      6.517359
  C       3.029815     -7.283163      6.299318
  C       4.058525     -6.838294      7.320868
  C       4.432000     -7.679247      8.376475
  C       5.362081     -7.260300      9.331485
  C       5.933550     -5.989761      9.241967
  C       5.569052     -5.142695      8.191412
  C       4.638997     -5.564492      7.240811
  C       1.370481     -5.408993      5.890823
  C       0.148406     -4.780953      6.129086
  H      -4.239891     -1.909550     -0.098712
  H      -2.489120     -1.891020     -0.437850
  H      -3.289140     -0.436379      0.183206
  H      -3.773900     -1.436845      2.313836
  H      -1.528217     -0.362031      1.906684
  H      -1.690090     -1.403900      3.330020
  H      -0.562137     -3.539727      3.512150
  H       1.318591     -4.978929      2.806848
  H       3.428532     -4.257309     -0.233706
  H       2.440245     -5.679600      0.079269
  H       4.189045     -3.176467      2.324288
  H       5.752314     -3.859198      4.125579
  H       6.236377     -6.273031      4.516293
  H       5.151670     -7.996014      3.077464
  H       3.590530     -7.306155      1.272375
  H       1.880453     -2.525208     -0.680652
  H      -0.005452     -1.087171      0.021088
  H      -6.782643     -5.522809      5.821612
  H      -8.319056     -4.637674      5.652447
  H      -7.985114     -6.026185      4.600917
  H      -6.511364     -3.335836      4.654991
  H      -7.320609     -3.125123      2.279905
  H      -8.416121     -4.495289      2.565326
  H     -10.493477     -4.177357      3.788711
  H     -12.086230     -2.652549      4.909212
  H     -11.255517      0.949671      5.735858
  H     -12.607218      0.071005      5.010016
  H     -14.181366     -0.922600      6.434047
  H     -14.857743     -1.779076      8.666160
  H     -13.193122     -1.888580     10.518320
  H     -10.850603     -1.135195     10.117754
  H     -10.177608     -0.294703      7.881468
  H      -9.145751      0.485826      4.830060
  H      -7.545082     -1.040387      3.716738
  H      -4.614621     -6.983364      6.089267
  H      -3.003931     -7.402155      6.731047
  H      -4.171714     -6.554990      7.757181
  H      -4.129725     -4.567232      6.375930
  H      -2.060517     -3.618098      6.919113
  H      -2.487869     -4.761992      8.202067
  H      -1.186657     -6.996646      8.330974
  H       0.980770     -8.106416      7.915454
  H       3.392396     -7.041296      5.288490
  H       2.915563     -8.375701      6.357615
  H       3.992581     -8.677318      8.447437
  H       5.643290     -7.931163     10.145307
  H       6.662401     -5.661722      9.984841
  H       6.014849     -4.149426      8.110728
  H       4.363328     -4.897553      6.421368
  H       2.093479     -4.947782      5.213503
  H      -0.072767     -3.829466      5.640233
  N      -4.095559     -2.458627      4.690310
  H      -4.937711     -1.887911      4.803641
  H      -3.328305     -2.016591      5.204389
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893479408661
  N      -3.136202     -3.396160      1.951352
  C      -2.753861     -4.248322      0.827115
  C      -2.503259     -5.647161      1.336387
  N      -3.525231     -5.985855      2.355493
  C      -4.835470     -6.319414      1.743054
  C      -5.937224     -6.081796      2.759499
  N      -5.707973     -4.800090      3.429242
  Mo     -3.907812     -4.084501      3.622938
  N      -2.913787     -5.233406      4.838536
  C      -2.137302     -6.356477      4.303500
  C      -3.011816     -7.044323      3.264712
  H      -1.844369     -7.059546      5.092868
  H      -1.201758     -5.991057      3.853584
  H      -3.868314     -7.520797      3.759468
  H      -2.467955     -7.814010      2.690886
  H      -6.910714     -6.089631      2.243490
  H      -5.965487     -6.901215      3.501285
  H      -4.976632     -5.642948      0.889414
  H      -4.841883     -7.356963      1.368876
  H      -1.832811     -3.874790      0.354192
  H      -3.541149     -4.234826      0.051574
  H      -1.522656     -5.675261      1.828509
  H      -2.503437     -6.390597      0.521430
  C      -3.273754     -1.541152      0.246146
  C      -3.011377     -1.932604      1.700284
  C      -1.641648     -1.409983      2.226387
  C      -0.450611     -2.223524      1.801472
  C      -0.041131     -3.320077      2.576015
  C       1.018458     -4.131752      2.179524
  C       1.720304     -3.869333      0.994355
  C       2.863971     -4.759717      0.556291
  C       3.790743     -5.185204      1.674383
  C       4.405396     -4.228033      2.496510
  C       5.279145     -4.615164      3.512246
  C       5.554453     -5.969581      3.726433
  C       4.943503     -6.930697      2.920054
  C       4.066494     -6.538405      1.904202
  C       1.330730     -2.761029      0.231946
  C       0.261800     -1.952004      0.626238
  C      -7.527667     -5.159907      5.105123
  C      -6.883285     -4.206958      4.097976
  C      -7.894992     -3.661386      3.057615
  C      -8.897003     -2.728038      3.684175
  C     -10.189226     -3.154858      4.021861
  C     -11.089413     -2.293092      4.645505
  C     -10.731064     -0.972154      4.949978
  C     -11.713585     -0.045458      5.633927
  C     -12.141185     -0.547770      6.996939
  C     -13.455027     -0.970234      7.231117
  C     -13.840229     -1.450266      8.486237
  C     -12.911840     -1.512671      9.526283
  C     -11.596700     -1.092259      9.303716
  C     -11.216186     -0.616546      8.049246
  C      -9.442653     -0.543310      4.609328
  C      -8.540407     -1.407405      3.986581
  C      -3.786916     -6.629964      6.739413
  C      -3.285264     -5.262766      6.273768
  C      -2.147135     -4.680094      7.157726
  C      -0.802849     -5.335624      6.987478
  C      -0.474641     -6.536241      7.634818
  C       0.748166     -7.165437      7.399563
  C       1.686737     -6.617396      6.514181
  C       3.027406     -7.282174      6.289709
  C       4.060939     -6.847940      7.310548
  C       4.442915     -7.700274      8.353904
  C       5.379007     -7.290631      9.307237
  C       5.947635     -6.018186      9.228230
  C       5.574384     -5.159693      8.189948
  C       4.638577     -5.572178      7.241129
  C       1.370919     -5.405241      5.886920
  C       0.150574     -4.774504      6.127360
  H      -4.245244     -1.920663     -0.100525
  H      -2.494523     -1.898890     -0.439984
  H      -3.297784     -0.444803      0.178162
  H      -3.778547     -1.440780      2.311482
  H      -1.535602     -0.363527      1.900775
  H      -1.694325     -1.403310      3.326044
  H      -0.562104     -3.536529      3.510905
  H       1.324037     -4.970071      2.809814
  H       3.440221     -4.235843     -0.223600
  H       2.455640     -5.664118      0.074405
  H       4.195071     -3.168022      2.335400
  H       5.752915     -3.856967      4.138700
  H       6.232941     -6.271712      4.525498
  H       5.148909     -7.990698      3.081087
  H       3.593060     -7.294830      1.273189
  H       1.879288     -2.520612     -0.681979
  H      -0.012541     -1.088501      0.015477
  H      -6.783955     -5.520742      5.829418
  H      -8.321079     -4.637585      5.656254
  H      -7.984216     -6.028115      4.608254
  H      -6.511936     -3.336935      4.658575
  H      -7.320082     -3.130181      2.282912
  H      -8.416528     -4.499176      2.570283
  H     -10.494737     -4.178242      3.789953
  H     -12.088169     -2.651199      4.905913
  H     -11.256265      0.951515      5.730259
  H     -12.607080      0.074373      5.001127
  H     -14.186265     -0.917311      6.420756
  H     -14.869917     -1.772692      8.651149
  H     -13.210743     -1.883502     10.508052
  H     -10.866308     -1.132608     10.114091
  H     -10.186043     -0.293238      7.879392
  H      -9.145654      0.485407      4.827409
  H      -7.544190     -1.043139      3.718500
  H      -4.612672     -6.976734      6.101888
  H      -3.000451     -7.395927      6.739585
  H      -4.164325     -6.546310      7.767961
  H      -4.126935     -4.561862      6.380737
  H      -2.057502     -3.609448      6.917889
  H      -2.482838     -4.749684      8.204695
  H      -1.180690     -6.982903      8.338729
  H       0.983826     -8.097403      7.919059
  H       3.387556     -7.033298      5.279661
  H       2.909967     -8.374817      6.339635
  H       4.005639     -8.699857      8.416431
  H       5.666710     -7.969962     10.111697
  H       6.681080     -5.697315      9.969711
  H       6.018185     -4.164871      8.117553
  H       4.355714     -4.897125      6.430802
  H       2.093708     -4.946490      5.207750
  H      -0.070011     -3.823399      5.637526
  N      -4.095730     -2.457304      4.690799
  H      -4.938719     -1.888215      4.805799
  H      -3.327729     -2.012951      5.201685
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893486348413
  N      -3.140425     -3.397519      1.952321
  C      -2.757059     -4.251674      0.830069
  C      -2.502463     -5.648558      1.342732
  N      -3.522716     -5.987311      2.363386
  C      -4.832929     -6.325161      1.753313
  C      -5.933799     -6.087799      2.770721
  N      -5.706774     -4.803704      3.436803
  Mo     -3.908086     -4.083540      3.626802
  N      -2.909448     -5.226873      4.843989
  C      -2.131359     -6.349591      4.310477
  C      -3.005912     -7.041932      3.274893
  H      -1.836094     -7.050375      5.100974
  H      -1.196876     -5.983888      3.858589
  H      -3.860686     -7.519216      3.771822
  H      -2.460588     -7.811891      2.702711
  H      -6.908091     -6.099441      2.256315
  H      -5.958705     -6.905285      3.514731
  H      -4.976517     -5.650849      0.898395
  H      -4.837522     -7.363556      1.381412
  H      -1.837425     -3.877121      0.355209
  H      -3.545078     -4.242347      0.055224
  H      -1.521413     -5.672981      1.834054
  H      -2.501446     -6.394043      0.529645
  C      -3.284720     -1.546700      0.243008
  C      -3.019338     -1.934364      1.697691
  C      -1.649880     -1.407460      2.220540
  C      -0.457377     -2.218708      1.794955
  C      -0.044234     -3.313536      2.569695
  C       1.018580     -4.121604      2.173859
  C       1.720084     -3.856854      0.989240
  C       2.868748     -4.740994      0.550527
  C       3.789488     -5.176184      1.669462
  C       4.410665     -4.225593      2.494320
  C       5.278744     -4.621900      3.511378
  C       5.541977     -5.978917      3.724009
  C       4.924870     -6.933486      2.914547
  C       4.053168     -6.532068      1.897638
  C       1.326052     -2.750613      0.225793
  C       0.253864     -1.945605      0.619148
  C      -7.527497     -5.161844      5.112081
  C      -6.883035     -4.210389      4.103698
  C      -7.894397     -3.667324      3.061605
  C      -8.896975     -2.732718      3.685237
  C     -10.189631     -3.158839      4.022144
  C     -11.090642     -2.295802      4.642869
  C     -10.732714     -0.974226      4.945001
  C     -11.716352     -0.045901      5.625161
  C     -12.149202     -0.546740      6.987050
  C     -13.464176     -0.968091      7.216815
  C     -13.854253     -1.446836      8.470928
  C     -12.929687     -1.508996      9.514372
  C     -11.613464     -1.089638      9.296242
  C     -11.228077     -0.615239      8.042779
  C      -9.443801     -0.546149      4.605305
  C      -8.540713     -1.411518      3.985568
  C      -3.775537     -6.617862      6.751903
  C      -3.276013     -5.251718      6.280582
  C      -2.135869     -4.664965      7.159204
  C      -0.792288     -5.321808      6.989589
  C      -0.464184     -6.519915      7.641768
  C       0.756574     -7.152586      7.405987
  C       1.693102     -6.610642      6.514777
  C       3.030842     -7.279700      6.286313
  C       4.066647     -6.860231      7.310761
  C       4.455899     -7.728689      8.337881
  C       5.395543     -7.332276      9.293436
  C       5.960132     -6.057081      9.232957
  C       5.579541     -5.182379      8.210894
  C       4.640427     -5.581655      7.259923
  C       1.378126     -5.400201      5.883802
  C       0.159743     -4.765767      6.124763
  H      -4.255316     -1.930078     -0.101799
  H      -2.505050     -1.903330     -0.443162
  H      -3.312390     -0.450579      0.172751
  H      -3.786511     -1.442650      2.309065
  H      -1.546882     -0.361306      1.893068
  H      -1.700717     -1.399218      3.320223
  H      -0.564621     -3.531478      3.504599
  H       1.326326     -4.958787      2.804538
  H       3.449080     -4.207627     -0.219860
  H       2.465311     -5.640860      0.056121
  H       4.209379     -3.163542      2.335033
  H       5.757678     -3.868911      4.140190
  H       6.216808     -6.287481      4.523742
  H       5.121244     -7.995317      3.074108
  H       3.574690     -7.283394      1.264293
  H       1.874000     -2.508540     -0.688064
  H      -0.023564     -1.083527      0.007794
  H      -6.784605     -5.519382      5.838848
  H      -8.322908     -4.639389      5.660210
  H      -7.981455     -6.032287      4.616784
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  H      -8.415567     -4.506407      2.576093
  H     -10.494841     -4.182746      3.792171
  H     -12.089653     -2.653546      4.902761
  H     -11.258200      0.950606      5.722275
  H     -12.607631      0.074552      4.989348
  H     -14.192442     -0.915292      6.403778
  H     -14.884745     -1.768412      8.632414
  H     -13.232407     -1.878805     10.495353
  H     -10.886081     -1.129805     10.109322
  H     -10.197146     -0.292700      7.876301
  H      -9.147035      0.482954      4.821862
  H      -7.544070     -1.047825      3.718306
  H      -4.604259     -6.965451      6.118696
  H      -2.989436     -7.384142      6.750007
  H      -4.148119     -6.532001      7.782036
  H      -4.118140     -4.551416      6.387899
  H      -2.046733     -3.595452      6.914051
  H      -2.470058     -4.729494      8.207002
  H      -1.169310     -6.961786      8.349630
  H       0.992212     -8.082420      7.929328
  H       3.392328     -7.022397      5.278842
  H       2.908374     -8.372262      6.324970
  H       4.021560     -8.730354      8.385896
  H       5.688907     -8.023905     10.085258
  H       6.696108     -5.746370      9.976238
  H       6.020109     -4.185158      8.153347
  H       4.351123     -4.894607      6.461924
  H       2.100669     -4.946353      5.201131
  H      -0.059943     -3.816278      5.631522
  N      -4.097594     -2.454385      4.691425
  H      -4.941809     -1.887026      4.805945
  H      -3.329794     -2.006839      5.199790
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893491845810
  N      -3.143821     -3.404026      1.946410
  C      -2.760765     -4.261559      0.826695
  C      -2.505021     -5.656551      1.343865
  N      -3.524604     -5.992588      2.365876
  C      -4.835640     -6.331690      1.758425
  C      -5.935158     -6.091745      2.776757
  N      -5.707551     -4.805612      3.438678
  Mo     -3.908788     -4.084697      3.624404
  N      -2.908660     -5.224047      4.844221
  C      -2.131290     -6.348440      4.312963
  C      -3.007240     -7.043828      3.280637
  H      -1.835598     -7.047439      5.104893
  H      -1.196915     -5.984695      3.859340
  H      -3.861554     -7.519270      3.780111
  H      -2.462229     -7.816087      2.711140
  H      -6.910136     -6.105258      2.263658
  H      -5.958758     -6.907014      3.523231
  H      -4.980177     -5.659372      0.902119
  H      -4.841199     -7.370952      1.388914
  H      -1.841958     -3.887803      0.349629
  H      -3.549527     -4.255645      0.052569
  H      -1.523844     -5.678446      1.834898
  H      -2.503752     -6.404679      0.533212
  C      -3.293809     -1.559725      0.230357
  C      -3.026317     -1.941680      1.686232
  C      -1.657698     -1.409750      2.206272
  C      -0.462594     -2.218802      1.782981
  C      -0.043710     -3.308554      2.561715
  C       1.024903     -4.111238      2.169918
  C       1.726071     -3.846187      0.985218
  C       2.883563     -4.721827      0.551757
  C       3.799555     -5.153198      1.675743
  C       4.416630     -4.198921      2.499504
  C       5.280294     -4.590683      3.522098
  C       5.543326     -5.946704      3.741102
  C       4.930088     -6.904848      2.932841
  C       4.062346     -6.507969      1.910656
  C       1.324883     -2.746058      0.216606
  C       0.247351     -1.946348      0.606035
  C      -7.525983     -5.159389      5.117684
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  C      -7.895307     -3.668972      3.064979
  C      -8.897188     -2.733439      3.688149
  C     -10.190099     -3.158441      4.025484
  C     -11.090521     -2.294313      4.645587
  C     -10.731794     -0.972669      4.946443
  C     -11.715052     -0.042931      5.625273
  C     -12.150985     -0.543242      6.986387
  C     -13.466761     -0.963544      7.213548
  C     -13.859784     -1.441802      8.466937
  C     -12.937401     -1.504498      9.512280
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  C     -11.232083     -0.612288      8.044018
  C      -9.442572     -0.545738      4.606481
  C      -8.540036     -1.412247      3.987558
  C      -3.773767     -6.608428      6.757006
  C      -3.272647     -5.244214      6.281431
  C      -2.130342     -4.656803      7.156907
  C      -0.789148     -5.318743      6.990177
  C      -0.465093     -6.514403      7.648926
  C       0.752317     -7.153944      7.414859
  C       1.689171     -6.621703      6.518275
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  C       4.063859     -6.883176      7.310060
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  C       5.407430     -7.363903      9.280680
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  C       4.635249     -5.603229      7.262319
  C       1.378567     -5.413271      5.881149
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  H      -4.263809     -1.946757     -0.111995
  H      -2.513986     -1.917299     -0.455112
  H      -3.324060     -0.463968      0.155934
  H      -3.793995     -1.449255      2.296476
  H      -1.557487     -0.364357      1.875624
  H      -1.708085     -1.398491      3.305909
  H      -0.563715     -3.526193      3.496959
  H       1.337586     -4.943924      2.804109
  H       3.465561     -4.181841     -0.212766
  H       2.490187     -5.623022      0.051818
  H       4.215130     -3.137641      2.335332
  H       5.756418     -3.835072      4.149905
  H       6.215843     -6.251641      4.544147
  H       5.126744     -7.965828      3.097413
  H       3.587393     -7.261981      1.277864
  H       1.871895     -2.504252     -0.697874
  H      -0.035032     -1.088403     -0.008823
  H      -6.782767     -5.514403      5.845345
  H      -8.321409     -4.635453      5.664393
  H      -7.979747     -6.031602      4.625350
  H      -6.510872     -3.338103      4.663343
  H      -7.320838     -3.141144      2.287639
  H      -8.416902     -4.509116      2.581707
  H     -10.495841     -4.182477      3.796792
  H     -12.089657     -2.651277      4.906054
  H     -11.255512      0.952835      5.723299
  H     -12.605169      0.078860      4.988095
  H     -14.193338     -0.910262      6.399036
  H     -14.890852     -1.762537      8.626385
  H     -13.242405     -1.873904     10.492701
  H     -10.894749     -1.126799     10.111350
  H     -10.200578     -0.290517      7.879624
  H      -9.145027      0.483267      4.822420
  H      -7.543032     -1.049470      3.720398
  H      -4.604910     -6.954999      6.126389
  H      -2.989604     -7.376669      6.754324
  H      -4.143457     -6.519803      7.787943
  H      -4.113520     -4.542401      6.388143
  H      -2.038295     -3.588706      6.906551
  H      -2.464970     -4.715450      8.204909
  H      -1.171160     -6.948789      8.360472
  H       0.984905     -8.081554      7.943511
  H       3.383268     -7.045451      5.280679
  H       2.894051     -8.390445      6.330572
  H       4.029047     -8.759110      8.375303
  H       5.707486     -8.059355     10.066616
  H       6.709890     -5.779433      9.963286
  H       6.018608     -4.209329      8.154033
  H       4.339226     -4.912742      6.469672
  H       2.102360     -4.967537      5.194554
  H      -0.052215     -3.823930      5.622399
  N      -4.095379     -2.452158      4.684797
  H      -4.939962     -1.885789      4.801170
  H      -3.326526     -2.003580      5.190590
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893497782103
  N      -3.144315     -3.403103      1.939678
  C      -2.760762     -4.261094      0.820485
  C      -2.503569     -5.655376      1.338799
  N      -3.522517     -5.991406      2.361405
  C      -4.833838     -6.331418      1.755119
  C      -5.932770     -6.091743      2.774269
  N      -5.705424     -4.805333      3.435556
  Mo     -3.907011     -4.082961      3.618963
  N      -2.904846     -5.220573      4.838931
  C      -2.127689     -6.345267      4.307924
  C      -3.004257     -7.041735      3.276689
  H      -1.831395     -7.043751      5.100092
  H      -1.193757     -5.981593      3.853397
  H      -3.858042     -7.516771      3.777442
  H      -2.459603     -7.814568      2.707636
  H      -6.908038     -6.106054      2.261666
  H      -5.955487     -6.906795      3.520994
  H      -4.979505     -5.659485      0.898718
  H      -4.839271     -7.370790      1.385914
  H      -1.842611     -3.886640      0.342679
  H      -3.549948     -4.256757      0.046777
  H      -1.522351     -5.675844      1.829725
  H      -2.501844     -6.404160      0.528749
  C      -3.299576     -1.561349      0.221068
  C      -3.030715     -1.940831      1.677327
  C      -1.663415     -1.404778      2.196622
  C      -0.466067     -2.211932      1.775647
  C      -0.044622     -3.298901      2.556732
  C       1.026318     -4.099631      2.166868
  C       1.727323     -3.835190      0.981883
  C       2.886232     -4.709764      0.549788
  C       3.793101     -5.153144      1.676263
  C       4.403723     -4.207424      2.514673
  C       5.258034     -4.609743      3.541105
  C       5.518556     -5.967999      3.748774
  C       4.912182     -6.917664      2.925339
  C       4.053222     -6.510183      1.899911
  C       1.323596     -2.737528      0.211012
  C       0.243842     -1.939958      0.598430
  C      -7.521361     -5.160133      5.117134
  C      -6.879726     -4.210955      4.104788
  C      -7.894492     -3.670245      3.064869
  C      -8.895951     -2.735186      3.689400
  C     -10.188097     -3.160676      4.029018
  C     -11.087877     -2.296785      4.650380
  C     -10.729277     -0.974876      4.950241
  C     -11.711936     -0.045169      5.630016
  C     -12.147342     -0.545656      6.991204
  C     -13.462750     -0.967051      7.218534
  C     -13.855300     -1.445396      8.472032
  C     -12.932801     -1.507115      9.517340
  C     -11.616186     -1.087757      9.301644
  C     -11.228326     -0.613754      8.048786
  C      -9.440796     -0.547460      4.608071
  C      -8.538930     -1.413738      3.987879
  C      -3.769815     -6.604045      6.752614
  C      -3.268075     -5.240263      6.276362
  C      -2.124903     -4.653504      7.151280
  C      -0.784936     -5.318629      6.987618
  C      -0.463250     -6.512053      7.651679
  C       0.753736     -7.153980      7.421847
  C       1.692335     -6.626558      6.524182
  C       3.025417     -7.305962      6.301229
  C       4.065172     -6.885326      7.321365
  C       4.464777     -7.755575      8.342760
  C       5.409183     -7.358614      9.293425
  C       5.968082     -6.080892      9.233794
  C       5.577200     -5.204176      8.217334
  C       4.633456     -5.603973      7.271291
  C       1.383618     -5.420912      5.880941
  C       0.169472     -4.776661      6.116523
  H      -4.268885     -1.951126     -0.120137
  H      -2.519351     -1.918361     -0.464256
  H      -3.332231     -0.465805      0.145013
  H      -3.799722     -1.449651      2.286949
  H      -1.565335     -0.359781      1.864122
  H      -1.714434     -1.391635      3.296203
  H      -0.564543     -3.515861      3.492219
  H       1.341629     -4.929594      2.803261
  H       3.475493     -4.164627     -0.205614
  H       2.494861     -5.605404      0.038418
  H       4.203795     -3.144531      2.359379
  H       5.728805     -3.860746      4.180782
  H       6.183893     -6.281456      4.554535
  H       5.107107     -7.980350      3.080636
  H       3.583511     -7.257607      1.255552
  H       1.870409     -2.496019     -0.703668
  H      -0.040523     -1.083950     -0.018200
  H      -6.777061     -5.514301      5.844091
  H      -8.316484     -4.636467      5.664536
  H      -7.975106     -6.032870      4.625732
  H      -6.507855     -3.338327      4.661175
  H      -7.321665     -3.142104      2.286528
  H      -8.416129     -4.510941      2.582546
  H     -10.493725     -4.184918      3.801099
  H     -12.086440     -2.654033      4.912642
  H     -11.252031      0.950407      5.728164
  H     -12.602331      0.077000      4.993293
  H     -14.189443     -0.914511      6.404080
  H     -14.886094     -1.766946      8.631589
  H     -13.237428     -1.876563     10.497860
  H     -10.890430     -1.127596     10.116187
  H     -10.197089     -0.291129      7.884391
  H      -9.143326      0.481722      4.823268
  H      -7.542496     -1.050613      3.719044
  H      -4.601754     -6.950070      6.122727
  H      -2.986247     -7.372889      6.749284
  H      -4.138603     -6.514975      7.783820
  H      -4.108220     -4.537692      6.383514
  H      -2.030462     -3.586186      6.898424
  H      -2.460311     -4.708935      8.199186
  H      -1.170804     -6.942726      8.363998
  H       0.984638     -8.079442      7.954961
  H       3.388129     -7.059618      5.291475
  H       2.895717     -8.397324      6.348916
  H       4.034487     -8.759002      8.390542
  H       5.710811     -8.051872     10.080707
  H       6.707422     -5.769512      9.973431
  H       6.012719     -4.204681      8.161018
  H       4.335679     -4.915453      6.477557
  H       2.108435     -4.979597      5.192550
  H      -0.044931     -3.831142      5.613487
  N      -4.093520     -2.449811      4.678539
  H      -4.938650     -1.884500      4.796063
  H      -3.324688     -2.000747      5.183922
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893507419081
  N      -3.145589     -3.400936      1.938150
  C      -2.760239     -4.258637      0.819306
  C      -2.501130     -5.652315      1.338297
  N      -3.519848     -5.989161      2.360994
  C      -4.831026     -6.329996      1.754898
  C      -5.929970     -6.091576      2.774354
  N      -5.703433     -4.805569      3.436516
  Mo     -3.905303     -4.081532      3.618336
  N      -2.900043     -5.217562      4.837985
  C      -2.124117     -6.343115      4.306900
  C      -3.001284     -7.039546      3.276112
  H      -1.827845     -7.041419      5.099317
  H      -1.190320     -5.979725      3.851895
  H      -3.854898     -7.513766      3.777895
  H      -2.457711     -7.812963      2.706894
  H      -6.905168     -6.106215      2.261528
  H      -5.952523     -6.907107      3.520527
  H      -4.977511     -5.657993      0.898701
  H      -4.835656     -7.369250      1.385338
  H      -1.842541     -3.882526      0.341867
  H      -3.549263     -4.255668      0.045430
  H      -1.519962     -5.671241      1.829558
  H      -2.498450     -6.401469      0.528576
  C      -3.307390     -1.560540      0.218685
  C      -3.035890     -1.938572      1.674768
  C      -1.669542     -1.399170      2.192569
  C      -0.470623     -2.204076      1.771916
  C      -0.047173     -3.290412      2.552569
  C       1.024776     -4.089446      2.161747
  C       1.724989     -3.823510      0.976566
  C       2.884009     -4.697303      0.543405
  C       3.787000     -5.148739      1.669779
  C       4.404611     -4.208138      2.508885
  C       5.254306     -4.617379      3.536483
  C       5.503300     -5.977743      3.744329
  C       4.890321     -6.922284      2.919812
  C       4.036063     -6.507755      1.893371
  C       1.319236     -2.726151      0.206295
  C       0.238528     -1.930599      0.594517
  C      -7.519540     -5.162045      5.117460
  C      -6.878112     -4.212015      4.105568
  C      -7.892763     -3.671633      3.065456
  C      -8.894586     -2.736822      3.689791
  C     -10.186424     -3.162603      4.030163
  C     -11.086325     -2.298630      4.651170
  C     -10.728176     -0.976346      4.949943
  C     -11.711110     -0.046226      5.628767
  C     -12.148560     -0.546342      6.989379
  C     -13.464080     -0.968508      7.214634
  C     -13.858550     -1.446439      8.467660
  C     -12.937882     -1.506996      9.514646
  C     -11.621186     -1.086894      9.301038
  C     -11.231414     -0.613284      8.048620
  C      -9.439982     -0.548644      4.607065
  C      -8.538033     -1.415008      3.987163
  C      -3.763459     -6.599180      6.753992
  C      -3.260870     -5.236327      6.276048
  C      -2.114867     -4.651448      7.148737
  C      -0.777403     -5.322344      6.987436
  C      -0.458381     -6.511873      7.659787
  C       0.757307     -7.157935      7.434456
  C       1.696862     -6.639114      6.532682
  C       3.028580     -7.323134      6.316705
  C       4.068182     -6.894836      7.334085
  C       4.473143     -7.760973      8.356787
  C       5.417790     -7.358166      9.304701
  C       5.971856     -6.078587      9.240909
  C       5.575535     -5.205780      8.223204
  C       4.631394     -5.611379      7.279970
  C       1.389995     -5.438303      5.879595
  C       0.177659     -4.789443      6.111420
  H      -4.276577     -1.952437     -0.120507
  H      -2.527744     -1.916881     -0.467703
  H      -3.342029     -0.465155      0.141736
  H      -3.805774     -1.449258      2.284796
  H      -1.573592     -0.354263      1.859147
  H      -1.720208     -1.385127      3.292199
  H      -0.566529     -3.508407      3.488127
  H       1.342573     -4.918682      2.797693
  H       3.477058     -4.149149     -0.206936
  H       2.492781     -5.588777      0.024671
  H       4.213634     -3.143734      2.352940
  H       5.730172     -3.872367      4.177038
  H       6.164529     -6.297249      4.551118
  H       5.076145     -7.986663      3.075126
  H       3.561038     -7.251385      1.248603
  H       1.865477     -2.483187     -0.708357
  H      -0.047594     -1.074762     -0.021557
  H      -6.775026     -5.516646      5.843981
  H      -8.314489     -4.638733      5.665443
  H      -7.973522     -6.034437      4.625688
  H      -6.506673     -3.339742      4.662711
  H      -7.320326     -3.143226      2.287020
  H      -8.413753     -4.512703      2.583034
  H     -10.491707     -4.187040      3.802681
  H     -12.084773     -2.655814      4.913951
  H     -11.250657      0.949017      5.727618
  H     -12.600636      0.076507      4.990925
  H     -14.189389     -0.916869      6.398889
  H     -14.889429     -1.768548      8.625509
  H     -13.243990     -1.876084     10.494835
  H     -10.896839     -1.125770     10.116877
  H     -10.200067     -0.290050      7.886130
  H      -9.142931      0.480868      4.821240
  H      -7.541914     -1.051622      3.717494
  H      -4.596079     -6.945583      6.125220
  H      -2.980219     -7.368371      6.751048
  H      -4.131575     -6.508696      7.785301
  H      -4.099399     -4.532086      6.384823
  H      -2.016356     -3.585333      6.892363
  H      -2.449979     -4.702113      8.196969
  H      -1.166810     -6.936025      8.375124
  H       0.986373     -8.079812      7.974497
  H       3.392958     -7.088498      5.304763
  H       2.896642     -8.413697      6.375708
  H       4.046637     -8.765843      8.407963
  H       5.723651     -8.048586     10.092854
  H       6.711381     -5.762595      9.978411
  H       6.006837     -4.204648      8.163852
  H       4.329140     -4.925096      6.486034
  H       2.114968     -5.004370      5.186566
  H      -0.035397     -3.847536      5.600987
  N      -4.093334     -2.449058      4.678045
  H      -4.938479     -1.883282      4.793673
  H      -3.325090     -1.999218      5.183703
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893514780543
  N      -3.148381     -3.400972      1.931738
  C      -2.760845     -4.259372      0.814184
  C      -2.499239     -5.651728      1.335463
  N      -3.517604     -5.988545      2.358646
  C      -4.829043     -6.330108      1.753566
  C      -5.927391     -6.092055      2.773850
  N      -5.700894     -4.806228      3.436200
  Mo     -3.902959     -4.080554      3.614454
  N      -2.893920     -5.214307      4.833891
  C      -2.120271     -6.341877      4.303544
  C      -2.998853     -7.038445      3.274117
  H      -1.824659     -7.039710      5.096645
  H      -1.186218     -5.980335      3.847607
  H      -3.852335     -7.511185      3.777555
  H      -2.456786     -7.813040      2.705120
  H      -6.902831     -6.107037      2.261459
  H      -5.949431     -6.907794      3.519813
  H      -4.976742     -5.658444      0.897318
  H      -4.833455     -7.369448      1.384228
  H      -1.843862     -3.881748      0.336499
  H      -3.549756     -4.259186      0.040212
  H      -1.518134     -5.668031      1.827130
  H      -2.495182     -6.402171      0.526953
  C      -3.320970     -1.565226      0.208504
  C      -3.045793     -1.938698      1.665073
  C      -1.681513     -1.392210      2.180205
  C      -0.479427     -2.193312      1.761664
  C      -0.052062     -3.276743      2.544053
  C       1.023889     -4.071451      2.155267
  C       1.724002     -3.803995      0.970358
  C       2.887204     -4.673073      0.538711
  C       3.781277     -5.134264      1.668055
  C       4.405668     -4.199836      2.509114
  C       5.246106     -4.617397      3.540919
  C       5.479147     -5.980291      3.750847
  C       4.859679     -6.918700      2.924199
  C       4.014549     -6.495715      1.893667
  C       1.313663     -2.709783      0.197946
  C       0.229328     -1.918581      0.584286
  C      -7.515685     -5.163259      5.118252
  C      -6.875248     -4.212980      4.105888
  C      -7.890779     -3.673203      3.066333
  C      -8.892325     -2.738283      3.690988
  C     -10.183534     -3.164241      4.033482
  C     -11.083051     -2.299968      4.654580
  C     -10.725152     -0.977165      4.951368
  C     -11.707845     -0.046330      5.629637
  C     -12.147541     -0.546323      6.989508
  C     -13.463047     -0.969882      7.212304
  C     -13.859512     -1.447820      8.464683
  C     -12.940905     -1.506958      9.513569
  C     -11.624270     -1.085444      9.302447
  C     -11.232501     -0.611834      8.050631
  C      -9.437540     -0.549289      4.606456
  C      -8.535990     -1.415973      3.986428
  C      -3.754173     -6.591029      6.755225
  C      -3.250776     -5.230047      6.272966
  C      -2.100941     -4.646121      7.141274
  C      -0.767514     -5.326432      6.985265
  C      -0.453369     -6.508316      7.673276
  C       0.759289     -7.162706      7.455884
  C       1.700192     -6.660592      6.546033
  C       3.028773     -7.353468      6.340667
  C       4.070040     -6.914552      7.352089
  C       4.487970     -7.776253      8.373278
  C       5.435448     -7.365164      9.314835
  C       5.979516     -6.081648      9.245982
  C       5.569959     -5.213022      8.229875
  C       4.622882     -5.626782      7.293141
  C       1.397542     -5.468254      5.875673
  C       0.188672     -4.810459      6.100344
  H      -4.289124     -1.962014     -0.127992
  H      -2.541082     -1.920193     -0.478351
  H      -3.360129     -0.470202      0.128945
  H      -3.817408     -1.451697      2.274805
  H      -1.589622     -0.347950      1.843617
  H      -1.731796     -1.375043      3.279844
  H      -0.571613     -3.495860      3.479228
  H       1.345366     -4.898151      2.792567
  H       3.486300     -4.117458     -0.201267
  H       2.500750     -5.559230      0.007403
  H       4.227798     -3.133530      2.350544
  H       5.727479     -3.877163      4.182870
  H       6.133304     -6.306793      4.560620
  H       5.033900     -7.984941      3.080425
  H       3.534870     -7.234721      1.246990
  H       1.859554     -2.465538     -0.716594
  H      -0.060163     -1.064762     -0.033056
  H      -6.770435     -5.517664      5.844117
  H      -8.310253     -4.640112      5.666959
  H      -7.969960     -6.035701      4.626835
  H      -6.503657     -3.340784      4.663026
  H      -7.319317     -3.144904      2.287106
  H      -8.411793     -4.514665      2.584632
  H     -10.488616     -4.189038      3.807340
  H     -12.081082     -2.657131      4.918982
  H     -11.246327      0.948314      5.729473
  H     -12.596423      0.077667      4.990692
  H     -14.186804     -0.919337      6.395108
  H     -14.890367     -1.770990      8.620527
  H     -13.248575     -1.875982     10.493295
  H     -10.901502     -1.123167     10.119741
  H     -10.201154     -0.287481      7.890339
  H      -9.140695      0.480610      4.819061
  H      -7.540398     -1.052438      3.714988
  H      -4.587925     -6.938652      6.128627
  H      -2.971385     -7.360725      6.753478
  H      -4.120910     -6.497320      7.786739
  H      -4.087311     -4.523707      6.383077
  H      -1.996279     -3.582340      6.877647
  H      -2.435985     -4.687670      8.189921
  H      -1.163100     -6.919519      8.394872
  H       0.984940     -8.077762      8.008806
  H       3.394465     -7.136535      5.325287
  H       2.892277     -8.442408      6.416705
  H       4.069202     -8.784160      8.428470
  H       5.751247     -8.052326     10.101921
  H       6.721162     -5.759086      9.978501
  H       5.993033     -4.208613      8.166795
  H       4.309944     -4.942783      6.501401
  H       2.123410     -5.047844      5.175141
  H      -0.021117     -3.875046      5.576775
  N      -4.090585     -2.447628      4.673423
  H      -4.935918     -1.882223      4.789614
  H      -3.322337     -1.997391      5.178728
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893518847782
  N      -3.149851     -3.402188      1.929936
  C      -2.761469     -4.260513      0.812647
  C      -2.499620     -5.652719      1.334229
  N      -3.518112     -5.989502      2.357433
  C      -4.829736     -6.330364      1.752250
  C      -5.927859     -6.092185      2.772787
  N      -5.700551     -4.806912      3.436023
  Mo     -3.902334     -4.081810      3.613422
  N      -2.892744     -5.216245      4.831953
  C      -2.120741     -6.345084      4.301849
  C      -2.999985     -7.040326      3.272199
  H      -1.826510     -7.043238      5.095155
  H      -1.185931     -5.985168      3.846160
  H      -3.853860     -7.512629      3.775423
  H      -2.458738     -7.814951      2.702487
  H      -6.903424     -6.106285      2.260672
  H      -5.950182     -6.908456      3.518182
  H      -4.977393     -5.658462      0.896182
  H      -4.834443     -7.369627      1.382722
  H      -1.844402     -3.882649      0.335279
  H      -3.550026     -4.260691      0.038340
  H      -1.518539     -5.668751      1.826005
  H      -2.495281     -6.403350      0.525909
  C      -3.325935     -1.567662      0.206010
  C      -3.049875     -1.939784      1.662792
  C      -1.686655     -1.390451      2.177542
  C      -0.483177     -2.189592      1.759645
  C      -0.055124     -3.272740      2.542153
  C       1.022446     -4.065686      2.154540
  C       1.723378     -3.796865      0.970439
  C       2.888521     -4.663594      0.539064
  C       3.779719     -5.127411      1.669506
  C       4.408221     -4.194815      2.509529
  C       5.245805     -4.614953      3.542499
  C       5.471867     -5.978707      3.754754
  C       4.848209     -6.915327      2.929337
  C       4.005930     -6.489741      1.897507
  C       1.312142     -2.703167      0.197737
  C       0.226282     -1.913571      0.583118
  C      -7.515290     -5.163587      5.117869
  C      -6.874764     -4.213291      4.105632
  C      -7.890093     -3.673161      3.066040
  C      -8.891289     -2.737798      3.690672
  C     -10.182261     -3.163736      4.034113
  C     -11.081597     -2.299231      4.655142
  C     -10.723727     -0.976206      4.950973
  C     -11.706220     -0.045073      5.629168
  C     -12.146178     -0.545031      6.988946
  C     -13.461476     -0.969472      7.211313
  C     -13.858043     -1.447616      8.463585
  C     -12.939772     -1.506037      9.512809
  C     -11.623360     -1.083582      9.302141
  C     -11.231483     -0.609781      8.050417
  C      -9.436344     -0.548358      4.605115
  C      -8.534962     -1.415266      3.985112
  C      -3.750778     -6.590607      6.756316
  C      -3.247944     -5.230396      6.271497
  C      -2.096983     -4.645586      7.137541
  C      -0.764674     -5.328718      6.983335
  C      -0.451591     -6.507013      7.677893
  C       0.760114     -7.164131      7.463634
  C       1.701214     -6.668397      6.550528
  C       3.028950     -7.364100      6.349212
  C       4.071248     -6.920745      7.357701
  C       4.496402     -7.781371      8.376877
  C       5.445669     -7.366995      9.315245
  C       5.984331     -6.081314      9.245049
  C       5.567471     -5.213778      8.230940
  C       4.618538     -5.630725      7.297497
  C       1.399579     -5.479697      5.873179
  C       0.191550     -4.819153      6.094726
  H      -4.293232     -1.966584     -0.130394
  H      -2.545222     -1.921093     -0.480696
  H      -3.367450     -0.472725      0.126112
  H      -3.822335     -1.453921      2.272363
  H      -1.596637     -0.346343      1.839952
  H      -1.736846     -1.372211      3.277171
  H      -0.575575     -3.493170      3.476503
  H       1.344025     -4.892426      2.791779
  H       3.488738     -4.104851     -0.197535
  H       2.503884     -5.548328      0.004047
  H       4.236421     -3.127818      2.348723
  H       5.730665     -3.876076      4.183372
  H       6.124018     -6.307158      4.565359
  H       5.017425     -7.982154      3.087088
  H       3.523213     -7.227342      1.251432
  H       1.858503     -2.457928     -0.716259
  H      -0.063767     -1.059978     -0.034296
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  H      -8.309427     -4.640480      5.667237
  H      -7.970091     -6.035570      4.626100
  H      -6.503004     -3.341231      4.662895
  H      -7.318395     -3.145110      2.286812
  H      -8.411654     -4.514248      2.584322
  H     -10.487336     -4.188698      3.808700
  H     -12.079436     -2.656436      4.920218
  H     -11.244430      0.949444      5.729034
  H     -12.594649      0.079291      4.990072
  H     -14.184987     -0.919493      6.393860
  H     -14.888734     -1.771492      8.619080
  H     -13.247544     -1.875207     10.492452
  H     -10.900841     -1.120715     10.119685
  H     -10.200306     -0.284700      7.890481
  H      -9.139550      0.481712      4.816973
  H      -7.539590     -1.051752      3.712849
  H      -4.583948     -6.940357      6.130143
  H      -2.967274     -7.359598      6.756925
  H      -4.118157     -6.494848      7.787426
  H      -4.084302     -4.523860      6.381686
  H      -1.990794     -3.582661      6.871079
  H      -2.431592     -4.683805      8.186460
  H      -1.161389     -6.913118      8.402323
  H       0.984983     -8.076241      8.021729
  H       3.394411     -7.153584      5.332415
  H       2.891313     -8.452393      6.431765
  H       4.081851     -8.790966      8.432954
  H       5.766754     -8.053183     10.101037
  H       6.727367     -5.756174      9.975020
  H       5.986387     -4.207689      8.166708
  H       4.299994     -4.947114      6.507691
  H       2.125374     -5.063991      5.169738
  H      -0.017430     -3.886559      5.565876
  N      -4.089035     -2.449034      4.672968
  H      -4.934095     -1.883410      4.790075
  H      -3.320354     -1.999059      5.177843
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893520814324
  N      -3.150355     -3.403297      1.928878
  C      -2.761285     -4.261735      0.812005
  C      -2.499916     -5.653924      1.333908
  N      -3.518773     -5.990312      2.356966
  C      -4.830504     -6.330295      1.751326
  C      -5.928616     -6.091513      2.771769
  N      -5.700343     -4.806599      3.435586
  Mo     -3.901784     -4.082622      3.612824
  N      -2.892974     -5.218170      4.830798
  C      -2.122026     -6.348024      4.301384
  C      -3.001490     -7.042057      3.271204
  H      -1.829429     -7.046414      5.095054
  H      -1.186239     -5.989741      3.846361
  H      -3.855917     -7.514257      3.773623
  H      -2.460533     -7.816445      2.700894
  H      -6.904229     -6.104565      2.259803
  H      -5.951478     -6.908097      3.516828
  H      -4.977597     -5.658274      0.895257
  H      -4.835628     -7.369567      1.381863
  H      -1.843772     -3.884287      0.335116
  H      -3.549222     -4.261883      0.037083
  H      -1.518890     -5.670159      1.825801
  H      -2.495485     -6.404734      0.525764
  C      -3.327136     -1.569699      0.204283
  C      -3.051634     -1.940834      1.661453
  C      -1.689212     -1.389790      2.176596
  C      -0.484985     -2.188104      1.759458
  C      -0.057548     -3.271367      2.542351
  C       1.020660     -4.064017      2.156227
  C       1.722836     -3.794880      0.972969
  C       2.888988     -4.660672      0.541971
  C       3.778801     -5.125267      1.673098
  C       4.409081     -4.193479      2.512660
  C       5.245907     -4.614814      3.545669
  C       5.469400     -5.978930      3.758591
  C       4.843651     -6.914776      2.933983
  C       4.002099     -6.488029      1.901970
  C       1.312269     -2.701229      0.199830
  C       0.225671     -1.911800      0.583867
  C      -7.514923     -5.162442      5.117436
  C      -6.874443     -4.212415      4.105004
  C      -7.889605     -3.672092      3.065330
  C      -8.890747     -2.736626      3.689969
  C     -10.181443     -3.163050      4.033912
  C     -11.080991     -2.298800      4.655011
  C     -10.723585     -0.975557      4.950441
  C     -11.706242     -0.044781      5.628934
  C     -12.145384     -0.545143      6.988827
  C     -13.460166     -0.971016      7.211520
  C     -13.855817     -1.449800      8.463852
  C     -12.937154     -1.507393      9.512784
  C     -11.621262     -1.083432      9.301809
  C     -11.230291     -0.609010      8.050031
  C      -9.436498     -0.547240      4.604039
  C      -8.534873     -1.413876      3.983947
  C      -3.749692     -6.590255      6.757666
  C      -3.247722     -5.230578      6.270580
  C      -2.096802     -4.643942      7.135175
  C      -0.764540     -5.327501      6.981710
  C      -0.451630     -6.504164      7.679033
  C       0.759679     -7.162350      7.465997
  C       1.700851     -6.669120      6.551694
  C       3.028206     -7.365979      6.351359
  C       4.071847     -6.922048      7.358177
  C       4.501489     -7.783933      8.374490
  C       5.452644     -7.369610      9.311020
  C       5.988648     -6.082772      9.241780
  C       5.567305     -5.214084      8.230504
  C       4.616469     -5.630923      7.298936
  C       1.399625     -5.481732      5.871736
  C       0.191670     -4.820360      6.091708
  H      -4.293449     -1.970101     -0.133116
  H      -2.545045     -1.921774     -0.481541
  H      -3.370403     -0.474803      0.124266
  H      -3.824808     -1.455399      2.270457
  H      -1.600259     -0.345872      1.838108
  H      -1.739606     -1.370527      3.276169
  H      -0.579190     -3.492287      3.475912
  H       1.340974     -4.891171      2.793642
  H       3.489128     -4.100509     -0.193476
  H       2.504913     -5.545210      0.006208
  H       4.239709     -3.126147      2.351335
  H       5.732398     -3.876506      4.185963
  H       6.121289     -6.307946      4.569171
  H       5.010983     -7.981814      3.092251
  H       3.517866     -7.224905      1.256159
  H       1.859492     -2.455912     -0.713625
  H      -0.063783     -1.058270     -0.033923
  H      -6.769009     -5.518061      5.842065
  H      -8.308508     -4.639289      5.667546
  H      -7.970345     -6.034032      4.625512
  H      -6.502551     -3.340169      4.661938
  H      -7.317549     -3.144144      2.286287
  H      -8.411638     -4.512794      2.583484
  H     -10.486193     -4.188200      3.808902
  H     -12.078549     -2.656551      4.920409
  H     -11.244893      0.949968      5.728569
  H     -12.594940      0.079302      4.990146
  H     -14.183982     -0.921672      6.394293
  H     -14.886109     -1.774819      8.619636
  H     -13.244244     -1.877080     10.492452
  H     -10.898450     -1.119882     10.119129
  H     -10.199545     -0.282737      7.889721
  H      -9.140096      0.483007      4.815603
  H      -7.539747     -1.050009      3.711275
  H      -4.581438     -6.942577      6.131061
  H      -2.965152     -7.358183      6.761610
  H      -4.118829     -6.492463      7.787976
  H      -4.084627     -4.524541      6.379877
  H      -1.990789     -3.581368      6.867257
  H      -2.430996     -4.680790      8.184292
  H      -1.161300     -6.908100      8.404816
  H       0.984328     -8.073337      8.026033
  H       3.392836     -7.156996      5.333920
  H       2.889977     -8.454034      6.435648
  H       4.088964     -8.794407      8.429605
  H       5.776896     -8.056551     10.094848
  H       6.733133     -5.757676      9.970298
  H       5.984294     -4.207143      8.166859
  H       4.294730     -4.946215      6.511391
  H       2.125191     -5.067433      5.167272
  H      -0.016914     -3.888924      5.560733
  N      -4.087684     -2.449582      4.672513
  H      -4.932545     -1.883950      4.790833
  H      -3.318523     -1.999915      5.176917
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.860913127262
  N      -3.151155     -3.403971      1.927010
  C      -2.761641     -4.262750      0.810637
  C      -2.500090     -5.654645      1.333221
  N      -3.518885     -5.990713      2.356433
  C      -4.830782     -6.330644      1.750999
  C      -5.928681     -6.091496      2.771616
  N      -5.700033     -4.806474      3.435205
  Mo     -3.901364     -4.082753      3.611663
  N      -2.892427     -5.218174      4.829560
  C      -2.121892     -6.348535      4.300719
  C      -3.001618     -7.042468      3.270703
  H      -1.830003     -7.046855      5.094727
  H      -1.185673     -5.991137      3.845873
  H      -3.856096     -7.514585      3.773106
  H      -2.460759     -7.816891      2.700337
  H      -6.904410     -6.104368      2.259882
  H      -5.951530     -6.907960      3.516801
  H      -4.977845     -5.658803      0.894797
  H      -4.836075     -7.370011      1.381824
  H      -1.844072     -3.885453      0.333707
  H      -3.549360     -4.263411      0.035489
  H      -1.519053     -5.670497      1.825091
  H      -2.495514     -6.405855      0.525445
  C      -3.328736     -1.571628      0.201205
  C      -3.053680     -1.941591      1.658756
  C      -1.691904     -1.388940      2.174054
  C      -0.486906     -2.186721      1.757966
  C      -0.059379     -3.269300      2.541792
  C       1.019490     -4.061689      2.156971
  C       1.722369     -3.792833      0.974081
  C       2.889424     -4.658079      0.544080
  C       3.777784     -5.123491      1.675949
  C       4.406729     -4.192385      2.517272
  C       5.242543     -4.614611      3.550759
  C       5.466355     -5.978878      3.762366
  C       4.841758     -6.914044      2.936097
  C       4.001151     -6.486428      1.903647
  C       1.311789     -2.699842      0.200011
  C       0.224404     -1.910746      0.582703
  C      -7.513825     -5.161737      5.117965
  C      -6.873904     -4.212061      4.104861
  C      -7.889462     -3.672045      3.065430
  C      -8.890534     -2.736580      3.690178
  C     -10.181058     -3.163232      4.034527
  C     -11.080672     -2.299046      4.655647
  C     -10.723491     -0.975646      4.950673
  C     -11.706235     -0.044907      5.629121
  C     -12.145087     -0.545197      6.989138
  C     -13.459599     -0.971870      7.211899
  C     -13.854943     -1.450660      8.464334
  C     -12.936245     -1.507437      9.513282
  C     -11.620624     -1.082647      9.302242
  C     -11.229955     -0.608227      8.050371
  C      -9.436578     -0.547134      4.603899
  C      -8.534880     -1.413695      3.983794
  C      -3.748560     -6.588589      6.757893
  C      -3.246557     -5.229334      6.269575
  C      -2.095250     -4.642140      7.133192
  C      -0.763310     -5.326495      6.980417
  C      -0.451185     -6.502620      7.679027
  C       0.759750     -7.161788      7.466911
  C       1.701415     -6.670059      6.552347
  C       3.028374     -7.367843      6.352729
  C       4.072672     -6.924191      7.358970
  C       4.504209     -7.787141      8.373596
  C       5.456222     -7.373412      9.309516
  C       5.991124     -6.086038      9.241427
  C       5.567862     -5.216284      8.231890
  C       4.616201     -5.632547      7.300892
  C       1.401017     -5.483142      5.871162
  C       0.193365     -4.820853      6.090070
  H      -4.294321     -1.973353     -0.136680
  H      -2.545663     -1.923073     -0.483828
  H      -3.373314     -0.476824      0.120573
  H      -3.827518     -1.456401      2.267129
  H      -1.603796     -0.345244      1.834667
  H      -1.742672     -1.368722      3.273569
  H      -0.581599     -3.489931      3.475103
  H       1.339643     -4.888292      2.795181
  H       3.490181     -4.097080     -0.190207
  H       2.506156     -5.542400      0.007382
  H       4.236977     -3.124922      2.357214
  H       5.728002     -3.876853      4.192479
  H       6.117660     -6.308389      4.573212
  H       5.009219     -7.981194      3.093459
  H       3.517770     -7.222680      1.256503
  H       1.859528     -2.454801     -0.713209
  H      -0.065036     -1.057793     -0.035883
  H      -6.767391     -5.517267      5.842101
  H      -8.306997     -4.638437      5.668523
  H      -7.969629     -6.033406      4.626519
  H      -6.501822     -3.339493      4.661173
  H      -7.317586     -3.144217      2.286170
  H      -8.411686     -4.512816      2.583898
  H     -10.485654     -4.188504      3.809855
  H     -12.078069     -2.657039      4.921321
  H     -11.245062      0.949947      5.728511
  H     -12.595043      0.078928      4.990436
  H     -14.183446     -0.923129      6.394661
  H     -14.885026     -1.776311      8.620199
  H     -13.243109     -1.877135     10.493019
  H     -10.897804     -1.118438     10.119587
  H     -10.199444     -0.281266      7.889936
  H      -9.140364      0.483230      4.815172
  H      -7.539884     -1.049674      3.710854
  H      -4.579981     -6.941627      6.131265
  H      -2.963962     -7.356438      6.763108
  H      -4.118211     -6.489692      7.787920
  H      -4.083458     -4.523262      6.378592
  H      -1.988830     -3.579915      6.864044
  H      -2.429273     -4.677673      8.182417
  H      -1.161158     -6.905247      8.405243
  H       0.983798     -8.072331      8.027924
  H       3.392937     -7.159670      5.335057
  H       2.889375     -8.455735      6.437783
  H       4.092446     -8.797977      8.427794
  H       5.781948     -8.061174     10.092014
  H       6.736214     -5.761375      9.969520
  H       5.983881     -4.208880      8.169200
  H       4.293089     -4.946952      6.514668
  H       2.126838     -5.069871      5.166370
  H      -0.014384     -3.889866      5.557995
  N      -4.087016     -2.449182      4.670786
  H      -4.932024     -1.883972      4.790010
  H      -3.317526     -1.999114      5.174332
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893401524077
  N      -3.165029     -3.417242      1.892294
  C      -2.764963     -4.282481      0.786308
  C      -2.500917     -5.668606      1.322537
  N      -3.520571     -5.998348      2.346689
  C      -4.834468     -6.337033      1.742385
  C      -5.930217     -6.090916      2.764186
  N      -5.695337     -4.804089      3.424224
  Mo     -3.894868     -4.085338      3.588985
  N      -2.885382     -5.218273      4.807054
  C      -2.122428     -6.358721      4.290873
  C      -3.005567     -7.050431      3.262482
  H      -1.846436     -7.055666      5.092057
  H      -1.176727     -6.019202      3.841600
  H      -3.862096     -7.520804      3.762906
  H      -2.465719     -7.825572      2.691928
  H      -6.907260     -6.099901      2.255220
  H      -5.954261     -6.905249      3.511548
  H      -4.979104     -5.668595      0.883389
  H      -4.842246     -7.378201      1.378659
  H      -1.845337     -3.908256      0.310321
  H      -3.546930     -4.292977      0.005360
  H      -1.520628     -5.677104      1.815825
  H      -2.492032     -6.427566      0.522006
  C      -3.354271     -1.608737      0.143703
  C      -3.090061     -1.956696      1.608641
  C      -1.741262     -1.374302      2.128526
  C      -0.521592     -2.161441      1.732491
  C      -0.094525     -3.232428      2.532996
  C       0.995895     -4.020670      2.172972
  C       1.713503     -3.756344      0.998223
  C       2.896631     -4.612293      0.587143
  C       3.757963     -5.092990      1.732183
  C       4.359791     -4.175119      2.607304
  C       5.177460     -4.614122      3.648737
  C       5.410124     -5.980725      3.833895
  C       4.808950     -6.902743      2.975738
  C       3.985154     -6.458845      1.936123
  C       1.305220     -2.674205      0.207744
  C       0.203611     -1.890796      0.564703
  C      -7.494956     -5.150694      5.122886
  C      -6.865552     -4.206472      4.098327
  C      -7.888278     -3.671275      3.063814
  C      -8.887552     -2.735824      3.691390
  C     -10.174534     -3.166859      4.044303
  C     -11.074734     -2.304170      4.667161
  C     -10.721509     -0.977985      4.954892
  C     -11.705073     -0.048316      5.634176
  C     -12.135856     -0.547430      6.997264
  C     -13.444570     -0.989815      7.223618
  C     -13.831705     -1.468809      8.478692
  C     -12.910607     -1.509650      9.526320
  C     -11.600797     -1.068611      9.311743
  C     -11.218224     -0.594161      8.057417
  C      -9.438264     -0.545670      4.599993
  C      -8.535754     -1.410582      3.978482
  C      -3.731143     -6.555180      6.763363
  C      -3.227998     -5.204516      6.251195
  C      -2.069379     -4.606730      7.095917
  C      -0.743115     -5.305020      6.955668
  C      -0.445903     -6.472285      7.675877
  C       0.758165     -7.148986      7.480491
  C       1.709581     -6.683150      6.563234
  C       3.029192     -7.397466      6.375993
  C       4.086551     -6.959846      7.370828
  C       4.553572     -7.843081      8.352138
  C       5.522498     -7.441503      9.275880
  C       6.037584     -6.144748      9.230464
  C       5.578413     -5.254768      8.255290
  C       4.610472     -5.659222      7.335623
  C       1.425062     -5.503652      5.861940
  C       0.222881     -4.825194      6.061218
  H      -4.305153     -2.035323     -0.204679
  H      -2.551765     -1.947716     -0.525049
  H      -3.423497     -0.516039      0.051312
  H      -3.877005     -1.476043      2.204029
  H      -1.668914     -0.334722      1.773191
  H      -1.800186     -1.337229      3.226699
  H      -0.628967     -3.448262      3.460599
  H       1.311109     -4.838018      2.825413
  H       3.508270     -4.036621     -0.126187
  H       2.527717     -5.492833      0.034417
  H       4.180267     -3.105758      2.472680
  H       5.641834     -3.887076      4.317939
  H       6.051115     -6.319329      4.649139
  H       4.980554     -7.971698      3.115038
  H       3.518724     -7.182979      1.263666
  H       1.864072     -2.433735     -0.699929
  H      -0.083698     -1.047757     -0.068171
  H      -6.738779     -5.505494      5.837163
  H      -8.280268     -4.625309      5.682496
  H      -7.957908     -6.023202      4.639395
  H      -6.490459     -3.328251      4.643806
  H      -7.319517     -3.145458      2.280859
  H      -8.414592     -4.512739      2.587722
  H     -10.476445     -4.194311      3.825917
  H     -12.068791     -2.666906      4.938885
  H     -11.247442      0.948671      5.728122
  H     -12.597111      0.070562      4.998984
  H     -14.170375     -0.952784      6.407443
  H     -14.857321     -1.806817      8.637931
  H     -13.211325     -1.879652     10.507891
  H     -10.876480     -1.091558     10.128274
  H     -10.192736     -0.253688      7.892754
  H      -9.145358      0.486745      4.806049
  H      -7.543409     -1.043609      3.699908
  H      -4.555824     -6.922127      6.135940
  H      -2.945651     -7.321295      6.793863
  H      -4.111390     -6.434686      7.787364
  H      -4.064785     -4.497709      6.354310
  H      -1.956051     -3.551190      6.804008
  H      -2.399637     -4.617978      8.147051
  H      -1.161789     -6.852063      8.408568
  H       0.970690     -8.052348      8.057644
  H       3.391507     -7.203675      5.353828
  H       2.876077     -8.482187      6.474912
  H       4.155343     -8.860167      8.388329
  H       5.875861     -8.144928     10.032050
  H       6.794656     -5.829063      9.950106
  H       5.976832     -4.239231      8.211431
  H       4.261977     -4.956699      6.575341
  H       2.155863     -5.107678      5.152673
  H       0.031323     -3.901720      5.510616
  N      -4.078947     -2.441781      4.636608
  H      -4.923307     -1.876914      4.758943
  H      -3.309048     -1.994108      5.141326
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893514839655
  N      -3.154564     -3.407784      1.918322
  C      -2.762093     -4.268534      0.804957
  C      -2.500015     -5.658803      1.331491
  N      -3.519169     -5.992951      2.354879
  C      -4.831537     -6.332619      1.749645
  C      -5.928993     -6.091369      2.770361
  N      -5.698822     -4.805665      3.432655
  Mo     -3.899627     -4.083413      3.606246
  N      -2.891014     -5.218058      4.824607
  C      -2.122244     -6.351076      4.299495
  C      -3.002605     -7.044644      3.269799
  H      -1.834709     -7.048950      5.095574
  H      -1.183402     -5.998353      3.846318
  H      -3.857671     -7.516322      3.771570
  H      -2.461827     -7.819288      2.699604
  H      -6.904991     -6.103357      2.259189
  H      -5.952279     -6.907024      3.516379
  H      -4.977754     -5.661854      0.892535
  H      -4.837482     -7.372545      1.382127
  H      -1.843865     -3.892204      0.328367
  H      -3.548138     -4.271904      0.028094
  H      -1.519245     -5.672652      1.823892
  H      -2.494231     -6.412240      0.525775
  C      -3.334351     -1.581852      0.186103
  C      -3.062707     -1.945932      1.645762
  C      -1.704353     -1.385612      2.162737
  C      -0.495445     -2.180626      1.751947
  C      -0.068193     -3.260425      2.539895
  C       1.013606     -4.051874      2.161337
  C       1.720449     -3.784017      0.980659
  C       2.891539     -4.647062      0.555515
  C       3.773302     -5.116217      1.690691
  C       4.394032     -4.188407      2.541713
  C       5.225620     -4.614831      3.577039
  C       5.453397     -5.979646      3.780567
  C       4.836063     -6.911525      2.945060
  C       3.999358     -6.479854      1.911024
  C       1.310697     -2.693534      0.202613
  C       0.219669     -1.905823      0.578750
  C      -7.509012     -5.158392      5.119549
  C      -6.871787     -4.210319      4.103287
  C      -7.889163     -3.671772      3.064987
  C      -8.889923     -2.736395      3.690332
  C     -10.179565     -3.164263      4.036690
  C     -11.079456     -2.300542      4.658182
  C     -10.723392     -0.976420      4.951442
  C     -11.706464     -0.046045      5.630047
  C     -12.143108     -0.545951      6.990932
  C     -13.456057     -0.976907      7.214677
  C     -13.849184     -1.455663      8.467859
  C     -12.929833     -1.508005      9.516471
  C     -11.615775     -1.078798      9.304459
  C     -11.227291     -0.604462      8.051892
  C      -9.437403     -0.546842      4.602765
  C      -8.535373     -1.412901      3.982378
  C      -3.745083     -6.579394      6.760252
  C      -3.242574     -5.222404      6.265668
  C      -2.089541     -4.632253      7.124548
  C      -0.758837     -5.319663      6.974528
  C      -0.450202     -6.494121      7.677660
  C       0.759073     -7.157439      7.469035
  C       1.703000     -6.671418      6.553935
  C       3.028036     -7.373186      6.356277
  C       4.075950     -6.932595      7.359985
  C       4.516811     -7.802299      8.364880
  C       5.473416     -7.393136      9.298086
  C       6.003269     -6.103211      9.237456
  C       5.570568     -5.226691      8.237958
  C       4.614500     -5.638518      7.309423
  C       1.406393     -5.485752      5.868778
  C       0.200072     -4.819629      6.083456
  H      -4.296031     -1.990102     -0.154939
  H      -2.545855     -1.930248     -0.494282
  H      -3.385312     -0.487550      0.102246
  H      -3.840155     -1.461707      2.250387
  H      -1.620324     -0.342866      1.819436
  H      -1.757486     -1.361228      3.261926
  H      -0.593678     -3.479913      3.471681
  H       1.332380     -4.876238      2.803112
  H       3.495070     -4.082581     -0.173743
  H       2.511744     -5.530590      0.015063
  H       4.220368     -3.120468      2.389307
  H       5.704647     -3.879763      4.226692
  H       6.102382     -6.311361      4.592358
  H       5.005762     -7.979110      3.096893
  H       3.521282     -7.213054      1.256597
  H       1.861482     -2.449513     -0.709042
  H      -0.069062     -1.055251     -0.043393
  H      -6.760035     -5.513653      5.841170
  H      -8.300114     -4.634409      5.672389
  H      -7.966753     -6.030351      4.630354
  H      -6.498944     -3.336144      4.656596
  H      -7.318076     -3.144472      2.284777
  H      -8.412296     -4.512842      2.584894
  H     -10.483395     -4.190102      3.813553
  H     -12.076008     -2.659833      4.925272
  H     -11.246343      0.949437      5.727916
  H     -12.596164      0.076294      4.992301
  H     -14.180432     -0.931434      6.397706
  H     -14.878062     -1.784687      8.624649
  H     -13.235035     -1.877714     10.496732
  H     -10.892552     -1.111028     10.121606
  H     -10.198130     -0.273827      7.890291
  H      -9.142120      0.484059      4.812773
  H      -7.541034     -1.048049      3.708162
  H      -4.574547     -6.936034      6.133103
  H      -2.960327     -7.346937      6.772427
  H      -4.117881     -6.474670      7.788603
  H      -4.079487     -4.516134      6.372784
  H      -1.981717     -3.571617      6.849694
  H      -2.422488     -4.661842      8.174342
  H      -1.161548     -6.891672      8.405317
  H       0.980411     -8.066646      8.033345
  H       3.391903     -7.167271      5.337671
  H       2.885350     -8.460428      6.443334
  H       4.108469     -8.814831      8.413185
  H       5.806500     -8.086170     10.072804
  H       6.751618     -5.781968      9.963722
  H       5.982004     -4.217033      8.181432
  H       4.284661     -4.947407      6.530789
  H       2.133316     -5.076163      5.163045
  H      -0.003656     -3.890046      5.547444
  N      -4.085072     -2.446931      4.661796
  H      -4.929639     -1.881178      4.780638
  H      -3.315662     -1.997681      5.166086
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893522489041
  N      -3.152119     -3.405092      1.925595
  C      -2.761743     -4.263930      0.809640
  C      -2.500020     -5.655601      1.332723
  N      -3.519034     -5.991587      2.355720
  C      -4.831022     -6.331113      1.750127
  C      -5.928922     -6.091870      2.770734
  N      -5.700022     -4.806981      3.434541
  Mo     -3.901093     -4.083897      3.610769
  N      -2.892332     -5.219582      4.828530
  C      -2.122333     -6.350469      4.300162
  C      -3.002142     -7.043774      3.269761
  H      -1.831680     -7.049128      5.094349
  H      -1.185440     -5.993974      3.845999
  H      -3.856826     -7.515792      3.771901
  H      -2.461461     -7.818182      2.699215
  H      -6.904585     -6.104357      2.258847
  H      -5.952107     -6.908417      3.515805
  H      -4.977792     -5.659140      0.893993
  H      -4.836515     -7.370438      1.380836
  H      -1.844025     -3.886509      0.333061
  H      -3.549016     -4.265001      0.034031
  H      -1.519154     -5.671042      1.824974
  H      -2.495016     -6.407055      0.525170
  C      -3.330334     -1.573616      0.198894
  C      -3.055967     -1.942758      1.656768
  C      -1.694952     -1.388600      2.172541
  C      -0.489180     -2.185724      1.757409
  C      -0.061785     -3.268064      2.541576
  C       1.017511     -4.060239      2.157462
  C       1.721092     -3.791206      0.975016
  C       2.888584     -4.656323      0.545964
  C       3.776726     -5.121069      1.678292
  C       4.403380     -4.189535      2.520843
  C       5.239132     -4.611166      3.554684
  C       5.465129     -5.975195      3.765360
  C       4.842731     -6.910780      2.937851
  C       4.002203     -6.483779      1.905114
  C       1.310735     -2.698334      0.200680
  C       0.222823     -1.909581      0.582577
  C      -7.513431     -5.162080      5.117782
  C      -6.873695     -4.212491      4.104459
  C      -7.889397     -3.672320      3.065275
  C      -8.890125     -2.736636      3.690232
  C     -10.180721     -3.162934      4.034763
  C     -11.080030     -2.298475      4.655956
  C     -10.722456     -0.975148      4.950859
  C     -11.704880     -0.044023      5.629250
  C     -12.143640     -0.543845      6.989466
  C     -13.458024     -0.970865      7.212318
  C     -13.853296     -1.449210      8.464944
  C     -12.934656     -1.505174      9.513986
  C     -11.619165     -1.080035      9.302852
  C     -11.228562     -0.606065      8.050795
  C      -9.435465     -0.547015      4.603951
  C      -8.534079     -1.413850      3.983784
  C      -3.748147     -6.588768      6.757835
  C      -3.245903     -5.229840      6.268747
  C      -2.094074     -4.642562      7.131591
  C      -0.762385     -5.327482      6.979178
  C      -0.450538     -6.503239      7.678605
  C       0.760367     -7.162699      7.467191
  C       1.702265     -6.671754      6.552428
  C       3.029192     -7.369711      6.353649
  C       4.073443     -6.925678      7.359780
  C       4.507277     -7.789557      8.372635
  C       5.459485     -7.375903      9.308355
  C       5.992302     -6.087566      9.241922
  C       5.566717     -5.216833      8.234232
  C       4.614871     -5.633065      7.303390
  C       1.402022     -5.485367      5.870291
  C       0.194474     -4.822697      6.088554
  H      -4.295183     -1.976596     -0.139605
  H      -2.546264     -1.924452     -0.485323
  H      -3.376127     -0.478911      0.117770
  H      -3.830673     -1.458030      2.264433
  H      -1.607612     -0.344983      1.832716
  H      -1.746335     -1.367956      3.272011
  H      -0.584601     -3.488680      3.474554
  H       1.337565     -4.886584      2.796023
  H       3.489514     -4.095607     -0.188416
  H       2.505737     -5.541055      0.009648
  H       4.231755     -3.122255      2.361662
  H       5.722775     -3.873125      4.197454
  H       6.116414     -6.304173      4.576438
  H       5.011706     -7.977784      3.094607
  H       3.520486     -7.220324      1.257073
  H       1.859072     -2.453118     -0.712137
  H      -0.066463     -1.056792     -0.036301
  H      -6.766677     -5.517991      5.841391
  H      -8.306089     -4.638557      5.668864
  H      -7.969865     -6.033526      4.626516
  H      -6.501351     -3.339923      4.660575
  H      -7.317575     -3.144598      2.285904
  H      -8.411891     -4.512992      2.583853
  H     -10.485638     -4.188122      3.810144
  H     -12.077498     -2.656188      4.921740
  H     -11.243435      0.950732      5.728326
  H     -12.593773      0.079845      4.990688
  H     -14.181832     -0.922717      6.395010
  H     -14.883281     -1.775128      8.620902
  H     -13.241470     -1.874513     10.493874
  H     -10.896407     -1.115188     10.120281
  H     -10.198168     -0.278791      7.890248
  H      -9.138952      0.483286      4.815118
  H      -7.539011     -1.050105      3.710731
  H      -4.579340     -6.942121      6.131080
  H      -2.963629     -7.356689      6.763880
  H      -4.118251     -6.489086      7.787626
  H      -4.082582     -4.523525      6.377762
  H      -1.987261     -3.580624      6.861434
  H      -2.427809     -4.676968      8.180946
  H      -1.160635     -6.905224      8.405050
  H       0.984260     -8.072816      8.028960
  H       3.394054     -7.162445      5.335877
  H       2.890001     -8.457522      6.439582
  H       4.097060     -8.801090      8.425576
  H       5.787110     -8.064490     10.089338
  H       6.737505     -5.762927      9.969911
  H       5.980900     -4.208590      8.172932
  H       4.289955     -4.946586      6.518673
  H       2.127890     -5.072674      5.165198
  H      -0.012861     -3.892106      5.555627
  N      -4.086847     -2.450083      4.669505
  H      -4.931512     -1.884222      4.787819
  H      -3.317636     -2.000706      5.174054
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5655515-MxNr/orca E -6457.893522136005
  N      -3.151634     -3.405332      1.926200
  C      -2.761276     -4.264603      0.810596
  C      -2.499740     -5.656117      1.334167
  N      -3.518806     -5.991656      2.357229
  C      -4.830766     -6.331310      1.751668
  C      -5.928716     -6.091580      2.772075
  N      -5.699852     -4.806372      3.435277
  Mo     -3.900897     -4.083410      3.611573
  N      -2.892700     -5.218906      4.829847
  C      -2.122405     -6.349788      4.301988
  C      -3.001976     -7.043513      3.271666
  H      -1.831754     -7.048162      5.096423
  H      -1.185481     -5.993271      3.847899
  H      -3.856688     -7.515514      3.773767
  H      -2.461076     -7.818007      2.701436
  H      -6.904355     -6.104277      2.260145
  H      -5.951946     -6.907751      3.517556
  H      -4.977373     -5.659659      0.895259
  H      -4.836304     -7.370780      1.382784
  H      -1.843452     -3.887495      0.333970
  H      -3.548455     -4.265824      0.034891
  H      -1.518887     -5.671515      1.826430
  H      -2.494784     -6.407849      0.526868
  C      -3.328918     -1.574150      0.199008
  C      -3.054954     -1.943120      1.657008
  C      -1.693842     -1.389272      2.172998
  C      -0.488185     -2.186584      1.757872
  C      -0.061045     -3.269108      2.541936
  C       1.018050     -4.061519      2.157741
  C       1.721712     -3.792515      0.975353
  C       2.888952     -4.657886      0.546161
  C       3.777524     -5.122464      1.678233
  C       4.403271     -4.190909      2.521422
  C       5.239651     -4.612461      3.554793
  C       5.467219     -5.976400      3.764334
  C       4.845727     -6.912007      2.936179
  C       4.004554     -6.485107      1.903935
  C       1.311689     -2.699405      0.201180
  C       0.223962     -1.910426      0.583132
  C      -7.513380     -5.160943      5.118454
  C      -6.873570     -4.211660      4.104916
  C      -7.889198     -3.671850      3.065479
  C      -8.890296     -2.736388      3.690167
  C     -10.180904     -3.162989      4.034260
  C     -11.080580     -2.298792      4.655276
  C     -10.723375     -0.975431      4.950434
  C     -11.706176     -0.044640      5.628724
  C     -12.144922     -0.544677      6.988868
  C     -13.459195     -0.972118      7.211542
  C     -13.854449     -1.450696      8.464081
  C     -12.935903     -1.506468      9.513209
  C     -11.620523     -1.080906      9.302253
  C     -11.229936     -0.606709      8.050284
  C      -9.436377     -0.546985      4.603947
  C      -8.534622     -1.413560      3.983959
  C      -3.749037     -6.587495      6.759355
  C      -3.246764     -5.228678      6.269970
  C      -2.095276     -4.640895      7.132909
  C      -0.763262     -5.325000      6.979910
  C      -0.450896     -6.501329      7.678140
  C       0.760019     -7.160387      7.465617
  C       1.701455     -6.668404      6.550939
  C       3.028216     -7.366172      6.350378
  C       4.072908     -6.924648      7.357110
  C       4.506567     -7.790621      8.368240
  C       5.459227     -7.379182      9.304471
  C       5.992661     -6.090987      9.240295
  C       5.567266     -5.218170      8.234332
  C       4.614992     -5.632205      7.302968
  C       1.400854     -5.481257      5.870300
  C       0.193244     -4.819028      6.089598
  H      -4.293761     -1.976964     -0.139692
  H      -2.544740     -1.925242     -0.484944
  H      -3.374472     -0.479448      0.117705
  H      -3.829611     -1.458022      2.264432
  H      -1.606291     -0.345640      1.833296
  H      -1.745319     -1.368722      3.272462
  H      -0.583939     -3.489730      3.474882
  H       1.337793     -4.888083      2.796179
  H       3.489669     -4.097454     -0.188613
  H       2.505814     -5.542769      0.010301
  H       4.230403     -3.123690      2.363200
  H       5.722548     -3.874411      4.198109
  H       6.118978     -6.305235      4.575088
  H       5.015839     -7.978942      3.092126
  H       3.523525     -7.221661      1.255392
  H       1.860118     -2.454231     -0.711587
  H      -0.065083     -1.057504     -0.035666
  H      -6.766710     -5.516629      5.842260
  H      -8.306120     -4.637279      5.669281
  H      -7.969738     -6.032553      4.627414
  H      -6.501298     -3.338892      4.660768
  H      -7.317340     -3.144107      2.286152
  H      -8.411407     -4.512708      2.584072
  H     -10.485534     -4.188224      3.809483
  H     -12.078033     -2.656775      4.920742
  H     -11.245075      0.950265      5.727882
  H     -12.595046      0.078949      4.990083
  H     -14.182925     -0.924129      6.394160
  H     -14.884343     -1.776952      8.619909
  H     -13.242704     -1.875994     10.493027
  H     -10.897849     -1.115914     10.119758
  H     -10.199634     -0.279107      7.889841
  H      -9.140141      0.483349      4.815325
  H      -7.539547     -1.049569      3.711269
  H      -4.580019     -6.941048      6.132436
  H      -2.964518     -7.355397      6.765876
  H      -4.119445     -6.487512      7.789001
  H      -4.083626     -4.522486      6.378415
  H      -1.989128     -3.578823      6.863032
  H      -2.428886     -4.675801      8.182286
  H      -1.160690     -6.904162      8.404404
  H       0.984252     -8.071069      8.026327
  H       3.392831     -7.156637      5.332981
  H       2.888823     -8.454156      6.433804
  H       4.095857     -8.802045      8.419405
  H       5.786728     -8.069366     10.084089
  H       6.738215     -5.768077      9.968688
  H       5.981950     -4.210029      8.174802
  H       4.290192     -4.944226      6.519522
  H       2.126469     -5.067697      5.165466
  H      -0.014365     -3.887884      5.557733
  N      -4.086616     -2.449102      4.669527
  H      -4.931158     -1.882934      4.787242
  H      -3.317309     -1.999415      5.173656
