126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.719018310708
  N      -3.482649     -3.499769      2.186671
  C      -3.045443     -4.359944      1.109315
  C      -2.673534     -5.739887      1.660110
  N      -3.601817     -6.133627      2.712781
  C      -4.869961     -6.599507      2.161272
  C      -5.987176     -6.410364      3.188429
  N      -5.835099     -5.116962      3.815526
  Mo     -4.012280     -4.411469      3.844027
  N      -2.751740     -5.214846      5.128152
  C      -2.085424     -6.392415      4.615717
  C      -3.013825     -7.106550      3.626797
  H      -1.812055     -7.102546      5.407470
  H      -1.145020     -6.125342      4.103197
  H      -3.830775     -7.550305      4.201936
  H      -2.483260     -7.903644      3.081947
  H      -6.949502     -6.506451      2.664244
  H      -5.952582     -7.224567      3.937772
  H      -5.101117     -5.965150      1.301650
  H      -4.802466     -7.646807      1.826932
  H      -2.160647     -3.961457      0.591019
  H      -3.839009     -4.466908      0.342473
  H      -1.682586     -5.662049      2.110210
  H      -2.638213     -6.488899      0.852964
  C      -3.588777     -1.651123      0.482101
  C      -3.382080     -2.087839      1.940397
  C      -2.046902     -1.480238      2.498197
  C      -0.832248     -2.206823      2.026076
  C      -0.422909     -3.357226      2.693461
  C       0.673762     -4.074535      2.251593
  C       1.400543     -3.657071      1.144600
  C       2.621383     -4.409818      0.679808
  C       3.863374     -3.601001      0.953789
  C       4.635764     -3.094018     -0.082074
  C       5.761536     -2.332418      0.183082
  C       6.127351     -2.065691      1.490856
  C       5.361970     -2.565903      2.531867
  C       4.238855     -3.326589      2.264158
  C       1.000905     -2.499393      0.487578
  C      -0.100705     -1.785662      0.920385
  C      -7.881049     -5.410842      5.216226
  C      -7.055997     -4.523559      4.270211
  C      -7.944535     -4.028702      3.083699
  C      -8.882548     -2.952014      3.522356
  C     -10.209579     -3.223231      3.837953
  C     -11.051104     -2.223766      4.288363
  C     -10.592306     -0.920610      4.439993
  C     -11.521457      0.154802      4.943539
  C     -12.048509     -0.194452      6.310795
  C     -13.396275     -0.451914      6.520950
  C     -13.863243     -0.789736      7.780295
  C     -12.985095     -0.876632      8.846466
  C     -11.637528     -0.623957      8.646394
  C     -11.174139     -0.286447      7.388096
  C      -9.268490     -0.645633      4.124606
  C      -8.428932     -1.645925      3.670683
  C      -3.179797     -6.045047      7.429151
  C      -2.581394     -4.949409      6.526728
  C      -1.125307     -4.573013      6.967178
  C      -0.104441     -5.668060      6.951615
  C      -0.037567     -6.613875      7.971330
  C       0.901968     -7.626739      7.942592
  C       1.819703     -7.719957      6.903503
  C       2.850420     -8.820004      6.898489
  C       3.805182     -8.647055      8.051447
  C       3.844407     -9.558136      9.097985
  C       4.713271     -9.376320     10.160949
  C       5.553535     -8.277091     10.190977
  C       5.519921     -7.360647      9.152299
  C       4.651522     -7.544595      8.092213
  C       1.783666     -6.754877      5.906567
  C       0.839204     -5.745496      5.933639
  H      -4.501271     -2.093031      0.086477
  H      -2.754515     -1.948745     -0.147786
  H      -3.685298     -0.568136      0.435205
  H      -4.184695     -1.611785      2.526126
  H      -2.001085     -0.426786      2.215531
  H      -2.096526     -1.557405      3.587430
  H      -0.995772     -3.690118      3.552372
  H       0.973871     -4.975566      2.771105
  H       2.545871     -4.612416     -0.391251
  H       2.683491     -5.365274      1.206781
  H       4.357844     -3.298353     -1.107178
  H       6.354073     -1.946274     -0.634342
  H       7.005487     -1.471378      1.698834
  H       5.642263     -2.361902      3.555662
  H       3.641349     -3.710397      3.078964
  H       1.562497     -2.154582     -0.369965
  H      -0.394568     -0.887203      0.394698
  H      -7.251541     -5.758478      6.033575
  H      -8.710012     -4.840915      5.630335
  H      -8.282389     -6.277554      4.695377
  H      -6.764322     -3.628181      4.833485
  H      -7.261000     -3.644557      2.320554
  H      -8.503918     -4.867399      2.665855
  H     -10.589767     -4.229241      3.724549
  H     -12.079721     -2.455152      4.528490
  H     -10.985173      1.105827      4.989753
  H     -12.357381      0.269239      4.248449
  H     -14.089714     -0.385532      5.693506
  H     -14.915854     -0.985963      7.928455
  H     -13.348556     -1.140112      9.829358
  H     -10.946478     -0.691112      9.474725
  H     -10.121845     -0.093848      7.233583
  H      -8.891974      0.363175      4.228634
  H      -7.403791     -1.414394      3.413954
  H      -4.204796     -6.234291      7.111850
  H      -2.620083     -6.974485      7.363323
  H      -3.188222     -5.718881      8.467108
  H      -3.169506     -4.038990      6.716483
  H      -0.794778     -3.766615      6.307152
  H      -1.199458     -4.175136      7.982892
  H      -0.721889     -6.551673      8.805052
  H       0.932892     -8.351947      8.744218
  H       3.405217     -8.795545      5.957320
  H       2.353073     -9.789777      6.978660
  H       3.192969    -10.421448      9.081739
  H       4.733510    -10.095446     10.967701
  H       6.232612     -8.134461     11.019201
  H       6.173244     -6.499765      9.169646
  H       4.624863     -6.825818      7.285323
  H       2.505039     -6.792207      5.100818
  H       0.834586     -4.995961      5.154984
  N      -4.429977     -2.663268      4.986927
  N      -4.675013     -1.637711      5.657393
  H      -5.373527     -1.647676      6.400728
  H      -4.183447     -0.761599      5.480308
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.748804934479
  N      -3.494946     -3.501682      2.158740
  C      -3.058268     -4.357322      1.056303
  C      -2.704891     -5.747770      1.583259
  N      -3.658877     -6.156480      2.634818
  C      -4.945234     -6.607032      2.060523
  C      -6.060963     -6.427746      3.087899
  N      -5.898401     -5.132816      3.744405
  Mo     -4.067189     -4.426415      3.806635
  N      -2.809387     -5.277229      5.081472
  C      -2.147190     -6.468764      4.547941
  C      -3.077531     -7.162065      3.549268
  H      -1.882838     -7.196906      5.330961
  H      -1.197700     -6.208979      4.042664
  H      -3.904976     -7.611674      4.114109
  H      -2.552802     -7.957803      2.989379
  H      -7.024869     -6.508722      2.555924
  H      -6.038760     -7.259973      3.821306
  H      -5.166990     -5.956106      1.204275
  H      -4.881189     -7.651799      1.706215
  H      -2.160859     -3.964274      0.550562
  H      -3.844982     -4.439353      0.276636
  H      -1.710102     -5.691907      2.043283
  H      -2.671115     -6.487400      0.762491
  C      -3.559262     -1.616768      0.486629
  C      -3.367164     -2.069626      1.943033
  C      -2.028941     -1.488941      2.530547
  C      -0.799214     -2.215491      2.070155
  C      -0.390777     -3.379443      2.734176
  C       0.705188     -4.109531      2.282057
  C       1.442544     -3.689748      1.173401
  C       2.657229     -4.462953      0.705546
  C       3.936389     -3.701026      0.986863
  C       4.731470     -3.211477     -0.052276
  C       5.894045     -2.489437      0.217696
  C       6.276123     -2.247160      1.534949
  C       5.489400     -2.731916      2.580261
  C       4.329582     -3.451161      2.306962
  C       1.054700     -2.511802      0.526214
  C      -0.050113     -1.788113      0.966198
  C      -7.950463     -5.426799      5.146520
  C      -7.122607     -4.522847      4.217717
  C      -8.004729     -3.977787      3.045982
  C      -8.936920     -2.897823      3.512207
  C     -10.278685     -3.161358      3.813168
  C     -11.116032     -2.160800      4.296650
  C     -10.640239     -0.860679      4.496322
  C     -11.559890      0.216738      5.035473
  C     -12.112644     -0.146600      6.397433
  C     -13.477056     -0.377660      6.589095
  C     -13.971815     -0.732581      7.844221
  C     -13.104524     -0.861302      8.926325
  C     -11.739924     -0.633090      8.745848
  C     -11.249977     -0.280112      7.491831
  C      -9.302701     -0.592679      4.193383
  C      -8.465694     -1.594772      3.708120
  C      -3.248990     -6.130058      7.379649
  C      -2.645285     -5.019227      6.499205
  C      -1.198871     -4.617869      6.958118
  C      -0.127579     -5.675015      6.948674
  C      -0.031336     -6.638256      7.962879
  C       0.959963     -7.614387      7.936168
  C       1.902273     -7.656107      6.902972
  C       2.990680     -8.710162      6.898632
  C       3.946468     -8.522150      8.058756
  C       4.025477     -9.457068      9.093935
  C       4.894008     -9.261198     10.167825
  C       5.696365     -8.123910     10.219249
  C       5.624876     -7.183943      9.190698
  C       4.756227     -7.382109      8.121587
  C       1.833267     -6.675561      5.910765
  C       0.839388     -5.700701      5.939069
  H      -4.483294     -2.041550      0.072791
  H      -2.719601     -1.919254     -0.151407
  H      -3.639372     -0.523521      0.452397
  H      -4.166784     -1.590692      2.530268
  H      -1.971489     -0.424160      2.262820
  H      -2.102057     -1.576559      3.623816
  H      -0.965548     -3.718721      3.597882
  H       0.998222     -5.026843      2.796197
  H       2.580157     -4.658436     -0.373252
  H       2.685366     -5.432285      1.223820
  H       4.439618     -3.398582     -1.086999
  H       6.503499     -2.115219     -0.605361
  H       7.184342     -1.683320      1.747787
  H       5.782043     -2.546977      3.614185
  H       3.713674     -3.821335      3.128131
  H       1.627061     -2.159423     -0.333628
  H      -0.339050     -0.875777      0.441945
  H      -7.317853     -5.804873      5.960546
  H      -8.779599     -4.856502      5.582316
  H      -8.368717     -6.284800      4.603369
  H      -6.813984     -3.643783      4.802621
  H      -7.312047     -3.578573      2.290899
  H      -8.577405     -4.801170      2.595768
  H     -10.673569     -4.167542      3.663306
  H     -12.157489     -2.390687      4.527558
  H     -11.004000      1.162653      5.105735
  H     -12.394244      0.370795      4.335738
  H     -14.163012     -0.277719      5.746296
  H     -15.039676     -0.909108      7.976161
  H     -13.489438     -1.138236      9.907775
  H     -11.054728     -0.732491      9.588179
  H     -10.181340     -0.109163      7.352994
  H      -8.911434      0.416348      4.335354
  H      -7.425526     -1.366047      3.467454
  H      -4.278119     -6.322329      7.048929
  H      -2.681816     -7.066295      7.311206
  H      -3.269739     -5.816709      8.431356
  H      -3.242024     -4.114239      6.691668
  H      -0.884492     -3.787632      6.309495
  H      -1.299214     -4.226317      7.981884
  H      -0.735974     -6.616849      8.794400
  H       1.013642     -8.351905      8.738758
  H       3.547824     -8.649891      5.952873
  H       2.537033     -9.709595      6.960093
  H       3.402077    -10.352086      9.059582
  H       4.943593    -10.001264     10.967049
  H       6.376543     -7.969624     11.056860
  H       6.249891     -6.291149      9.223684
  H       4.699047     -6.641313      7.322609
  H       2.573010     -6.670703      5.107739
  H       0.812496     -4.934115      5.164657
  N      -4.467473     -2.757780      4.933303
  N      -4.715270     -1.722935      5.630909
  H      -5.427680     -1.729833      6.374987
  H      -4.214212     -0.835201      5.478443
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.761174165693
  N      -3.487356     -3.478162      2.183388
  C      -3.042747     -4.348310      1.068292
  C      -2.698546     -5.742336      1.595999
  N      -3.672140     -6.152635      2.658645
  C      -4.973872     -6.612152      2.070280
  C      -6.095675     -6.430900      3.095552
  N      -5.934246     -5.118397      3.762866
  Mo     -4.096482     -4.379812      3.854768
  N      -2.823064     -5.266660      5.125936
  C      -2.153096     -6.476598      4.586705
  C      -3.082775     -7.174255      3.585726
  H      -1.889895     -7.205609      5.371745
  H      -1.199829     -6.217294      4.085619
  H      -3.914846     -7.626895      4.145266
  H      -2.558786     -7.969301      3.022006
  H      -7.058472     -6.512410      2.557973
  H      -6.079739     -7.263504      3.829174
  H      -5.187703     -5.962029      1.208611
  H      -4.903557     -7.657551      1.715625
  H      -2.137305     -3.961798      0.569220
  H      -3.823183     -4.421942      0.281677
  H      -1.705395     -5.694039      2.065212
  H      -2.662742     -6.486188      0.777448
  C      -3.519897     -1.596853      0.495671
  C      -3.337567     -2.033313      1.956934
  C      -1.995632     -1.474792      2.551105
  C      -0.765871     -2.217462      2.101778
  C      -0.366826     -3.391852      2.765289
  C       0.728465     -4.134595      2.312547
  C       1.479116     -3.719227      1.204739
  C       2.690230     -4.508257      0.744145
  C       3.991474     -3.779434      1.028916
  C       4.804335     -3.310026     -0.012817
  C       5.991090     -2.616545      0.258635
  C       6.380248     -2.383390      1.581127
  C       5.575833     -2.848609      2.629923
  C       4.392508     -3.538549      2.354388
  C       1.103006     -2.530723      0.558306
  C      -0.002009     -1.795967      0.997791
  C      -8.000755     -5.420961      5.152045
  C      -7.177576     -4.505923      4.232826
  C      -8.048177     -3.956659      3.056877
  C      -8.993894     -2.879802      3.514862
  C     -10.344766     -3.149000      3.796235
  C     -11.196843     -2.150546      4.274194
  C     -10.728393     -0.844154      4.488024
  C     -11.658856      0.232381      5.018881
  C     -12.242723     -0.118766      6.374524
  C     -13.617540     -0.340551      6.539111
  C     -14.145530     -0.685315      7.790320
  C     -13.300637     -0.812772      8.896816
  C     -11.925034     -0.593349      8.744032
  C     -11.403156     -0.251074      7.494041
  C      -9.382157     -0.570484      4.204801
  C      -8.529392     -1.570764      3.725447
  C      -3.248354     -6.140540      7.425492
  C      -2.651129     -5.017689      6.559708
  C      -1.206357     -4.614085      7.005942
  C      -0.119696     -5.658773      6.969650
  C       0.007195     -6.644359      7.967052
  C       1.017885     -7.607269      7.907694
  C       1.950068     -7.615797      6.856298
  C       3.059390     -8.651153      6.812970
  C       4.045956     -8.483887      7.954692
  C       4.163476     -9.449980      8.964386
  C       5.061654     -9.274761     10.025350
  C       5.856456     -8.126290     10.088962
  C       5.747155     -7.154641      9.085296
  C       4.848999     -7.332958      8.030254
  C       1.848581     -6.614630      5.880391
  C       0.835827     -5.652539      5.942713
  H      -4.451953     -2.011848      0.078969
  H      -2.681761     -1.917503     -0.143455
  H      -3.583397     -0.498799      0.448539
  H      -4.131186     -1.538838      2.538115
  H      -1.920775     -0.407931      2.280596
  H      -2.082660     -1.555818      3.646591
  H      -0.946024     -3.733099      3.629171
  H       1.012115     -5.059876      2.825829
  H       2.616725     -4.704265     -0.337891
  H       2.694703     -5.481696      1.261842
  H       4.505891     -3.491128     -1.050950
  H       6.613012     -2.258170     -0.567176
  H       7.306394     -1.842488      1.795668
  H       5.873027     -2.671139      3.667879
  H       3.763382     -3.892358      3.178576
  H       1.684593     -2.178209     -0.300469
  H      -0.281163     -0.876159      0.472905
  H      -7.369512     -5.800599      5.971827
  H      -8.841313     -4.859943      5.588733
  H      -8.412789     -6.283880      4.602353
  H      -6.875443     -3.627081      4.822718
  H      -7.347596     -3.550183      2.309447
  H      -8.614257     -4.781632      2.591987
  H     -10.734124     -4.159995      3.634784
  H     -12.244351     -2.387495      4.489619
  H     -11.100423      1.179998      5.094508
  H     -12.483837      0.390612      4.304331
  H     -14.284839     -0.241038      5.676347
  H     -15.221005     -0.854549      7.899290
  H     -13.710338     -1.081482      9.874722
  H     -11.256644     -0.691360      9.604816
  H     -10.326250     -0.088037      7.377929
  H      -8.996629      0.443423      4.358445
  H      -7.482509     -1.335249      3.502672
  H      -4.282862     -6.332138      7.099398
  H      -2.680038     -7.080658      7.344016
  H      -3.263507     -5.843451      8.486813
  H      -3.245952     -4.114815      6.765681
  H      -0.905905     -3.769976      6.363793
  H      -1.301111     -4.232402      8.037853
  H      -0.689239     -6.650011      8.811341
  H       1.095332     -8.360687      8.699103
  H       3.593905     -8.560843      5.853117
  H       2.623485     -9.662558      6.859418
  H       3.545773    -10.353295      8.918912
  H       5.139806    -10.039637     10.803854
  H       6.559255     -7.987692     10.915539
  H       6.365532     -6.252960      9.127095
  H       4.762683     -6.566947      7.252149
  H       2.578619     -6.583029      5.063610
  H       0.784311     -4.868733      5.181403
  N      -4.483035     -2.793091      4.928416
  N      -4.737429     -1.743107      5.636438
  H      -5.453961     -1.743036      6.378084
  H      -4.237418     -0.851659      5.492505
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.767366384330
  N      -3.487306     -3.488958      2.244143
  C      -3.048847     -4.357833      1.130517
  C      -2.734111     -5.754995      1.650759
  N      -3.727708     -6.161818      2.692215
  C      -5.027079     -6.596434      2.086775
  C      -6.152490     -6.414673      3.100453
  N      -5.989410     -5.110478      3.773607
  Mo     -4.148858     -4.375656      3.906743
  N      -2.884384     -5.302073      5.169241
  C      -2.230275     -6.510578      4.621404
  C      -3.162651     -7.191502      3.620445
  H      -1.978678     -7.244197      5.404923
  H      -1.272401     -6.258041      4.128381
  H      -4.008093     -7.636149      4.165691
  H      -2.647769     -7.987441      3.051429
  H      -7.110831     -6.480903      2.553986
  H      -6.153747     -7.249726      3.829260
  H      -5.216086     -5.937213      1.226414
  H      -4.959541     -7.638490      1.724593
  H      -2.130063     -3.982268      0.648983
  H      -3.819852     -4.406772      0.335158
  H      -1.751068     -5.732321      2.140797
  H      -2.698346     -6.495034      0.829817
  C      -3.443782     -1.587480      0.587067
  C      -3.291792     -2.044645      2.042618
  C      -1.945729     -1.549525      2.671772
  C      -0.724985     -2.310965      2.230028
  C      -0.370076     -3.513335      2.868196
  C       0.710836     -4.276407      2.413729
  C       1.495914     -3.853798      1.331634
  C       2.694707     -4.664272      0.877029
  C       4.015598     -3.998466      1.216910
  C       4.873049     -3.530287      0.210513
  C       6.081345     -2.896864      0.532154
  C       6.448218     -2.724468      1.870688
  C       5.599384     -3.189669      2.884916
  C       4.394625     -3.818434      2.559057
  C       1.165610     -2.636567      0.712296
  C       0.071823     -1.883800      1.150916
  C      -8.070461     -5.395428      5.133867
  C      -7.229519     -4.481418      4.234943
  C      -8.069083     -3.905174      3.054117
  C      -9.018917     -2.829317      3.507205
  C     -10.380256     -3.091540      3.744423
  C     -11.237604     -2.096386      4.220693
  C     -10.764867     -0.798294      4.475592
  C     -11.698564      0.277563      4.999768
  C     -12.329590     -0.079187      6.331914
  C     -13.712937     -0.278618      6.450390
  C     -14.287573     -0.627454      7.680384
  C     -13.481199     -0.780735      8.812582
  C     -12.097173     -0.582949      8.706391
  C     -11.529230     -0.237562      7.477236
  C      -9.407954     -0.531924      4.237726
  C      -8.549109     -1.529425      3.762040
  C      -3.265088     -6.217439      7.456756
  C      -2.712576     -5.064832      6.605728
  C      -1.281681     -4.613609      7.033965
  C      -0.145049     -5.597751      6.925017
  C       0.053017     -6.632262      7.860130
  C       1.113018     -7.533500      7.727917
  C       2.022217     -7.433487      6.660147
  C       3.186988     -8.397982      6.537742
  C       4.201060     -8.238254      7.655458
  C       4.405009     -9.250625      8.604735
  C       5.328879     -9.085230      9.645803
  C       6.064158     -7.900085      9.749310
  C       5.869188     -6.881978      8.805395
  C       4.945148     -7.050861      7.770982
  C       1.844675     -6.388000      5.742831
  C       0.785152     -5.485417      5.880007
  H      -4.384443     -1.963586      0.153098
  H      -2.611102     -1.926246     -0.050201
  H      -3.468630     -0.486757      0.551450
  H      -4.076977     -1.538870      2.624843
  H      -1.833944     -0.477697      2.433718
  H      -2.058168     -1.653300      3.763220
  H      -0.971047     -3.862594      3.714115
  H       0.957518     -5.223538      2.906395
  H       2.645064     -4.825564     -0.212399
  H       2.651401     -5.655106      1.359209
  H       4.591450     -3.665368     -0.839197
  H       6.737035     -2.538399     -0.266819
  H       7.390501     -2.230972      2.124659
  H       5.878358     -3.059729      3.934727
  H       3.730691     -4.170239      3.356354
  H       1.775065     -2.274650     -0.122812
  H      -0.171505     -0.942331      0.646933
  H      -7.455797     -5.789008      5.959679
  H      -8.913669     -4.832754      5.564884
  H      -8.484982     -6.249993      4.572555
  H      -6.915077     -3.614741      4.835735
  H      -7.351019     -3.491194      2.327657
  H      -8.630278     -4.716595      2.559476
  H     -10.772512     -4.095436      3.549371
  H     -12.292257     -2.329674      4.402371
  H     -11.131322      1.217739      5.102515
  H     -12.500652      0.460929      4.264953
  H     -14.349005     -0.157891      5.567053
  H     -15.368583     -0.779209      7.752207
  H     -13.926566     -1.052487      9.773701
  H     -11.458681     -0.700469      9.586986
  H     -10.446339     -0.093684      7.397650
  H      -9.019212      0.474953      4.425515
  H      -7.493182     -1.299116      3.581047
  H      -4.298310     -6.435727      7.143694
  H      -2.671505     -7.140131      7.354601
  H      -3.273463     -5.942050      8.524760
  H      -3.333802     -4.183306      6.825107
  H      -1.037500     -3.729813      6.421919
  H      -1.368646     -4.273531      8.081705
  H      -0.626542     -6.724840      8.713230
  H       1.248329     -8.322882      8.475233
  H       3.683959     -8.229583      5.567957
  H       2.812640     -9.435121      6.539791
  H       3.833984    -10.181888      8.526402
  H       5.473508     -9.886348     10.376628
  H       6.786344     -7.768719     10.559963
  H       6.440345     -5.951764      8.878141
  H       4.790932     -6.248403      7.041677
  H       2.553915     -6.272437      4.915300
  H       0.676827     -4.663143      5.166031
  N      -4.510167     -2.875421      4.948361
  N      -4.759077     -1.826743      5.674259
  H      -5.490397     -1.821668      6.395611
  H      -4.242699     -0.945215      5.556429
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.769322109369
  N      -3.450739     -3.492148      2.199803
  C      -3.036168     -4.383488      1.104662
  C      -2.739484     -5.773782      1.645598
  N      -3.732586     -6.148017      2.689898
  C      -5.032467     -6.570382      2.097375
  C      -6.147770     -6.360011      3.111164
  N      -5.971269     -5.051659      3.753636
  Mo     -4.127676     -4.324646      3.881742
  N      -2.864334     -5.258469      5.144372
  C      -2.240667     -6.481535      4.617003
  C      -3.186422     -7.162366      3.634424
  H      -1.999026     -7.202042      5.414638
  H      -1.278740     -6.257121      4.118687
  H      -4.039331     -7.582696      4.185473
  H      -2.687903     -7.976250      3.076108
  H      -7.110564     -6.424863      2.573042
  H      -6.154333     -7.180713      3.855651
  H      -5.210538     -5.923510      1.226514
  H      -4.977054     -7.618896      1.751741
  H      -2.117213     -4.026764      0.609516
  H      -3.814979     -4.433133      0.317565
  H      -1.756572     -5.763670      2.133286
  H      -2.719154     -6.528036      0.836947
  C      -3.417295     -1.627079      0.506730
  C      -3.259845     -2.053067      1.969146
  C      -1.917892     -1.542281      2.585903
  C      -0.696981     -2.304657      2.155522
  C      -0.336612     -3.490574      2.814103
  C       0.740717     -4.259801      2.367965
  C       1.516982     -3.857953      1.274065
  C       2.714284     -4.673288      0.831982
  C       4.034509     -4.019338      1.188279
  C       4.907827     -3.560048      0.194242
  C       6.117779     -2.942498      0.530784
  C       6.470811     -2.777926      1.872008
  C       5.606053     -3.234143      2.874028
  C       4.399274     -3.846397      2.533383
  C       1.182410     -2.654172      0.635401
  C       0.090362     -1.897766      1.064243
  C      -8.040528     -5.308479      5.126534
  C      -7.197950     -4.405598      4.220714
  C      -8.037054     -3.820039      3.047363
  C      -9.007625     -2.771833      3.517188
  C     -10.365773     -3.060729      3.729090
  C     -11.240682     -2.097590      4.232105
  C     -10.789626     -0.804978      4.538834
  C     -11.740923      0.236146      5.094098
  C     -12.372327     -0.173516      6.408548
  C     -13.752194     -0.390557      6.514163
  C     -14.327074     -0.786570      7.727203
  C     -13.524602     -0.969864      8.855378
  C     -12.144231     -0.754801      8.762087
  C     -11.575860     -0.362822      7.549554
  C      -9.436078     -0.511589      4.325226
  C      -8.559332     -1.477563      3.824514
  C      -3.236367     -6.101984      7.461285
  C      -2.681626     -4.982007      6.571182
  C      -1.248042     -4.532286      6.985464
  C      -0.127425     -5.534994      6.901930
  C       0.024230     -6.571232      7.840333
  C       1.063055     -7.496271      7.733471
  C       1.994815     -7.422340      6.686185
  C       3.135668     -8.414806      6.591065
  C       4.141183     -8.265741      7.715110
  C       4.307810     -9.268781      8.678603
  C       5.225299     -9.115217      9.724151
  C       5.992337     -7.951875      9.817509
  C       5.835412     -6.943511      8.859043
  C       4.916781     -7.100005      7.820545
  C       1.861609     -6.377850      5.762924
  C       0.823844     -5.449811      5.875870
  H      -4.358982     -2.009925      0.085629
  H      -2.589521     -1.978971     -0.126817
  H      -3.440073     -0.528461      0.445622
  H      -4.046729     -1.541645      2.544445
  H      -1.809311     -0.474293      2.332995
  H      -2.028980     -1.624579      3.678415
  H      -0.928652     -3.822421      3.671941
  H       0.993841     -5.192893      2.880158
  H       2.676766     -4.836089     -0.256811
  H       2.659320     -5.664497      1.310389
  H       4.636936     -3.690308     -0.857233
  H       6.785668     -2.590476     -0.258745
  H       7.414427     -2.296806      2.137657
  H       5.874008     -3.109974      3.925792
  H       3.722181     -4.189462      3.321117
  H       1.787065     -2.305247     -0.206579
  H      -0.157738     -0.967709      0.544841
  H      -7.428202     -5.698424      5.953596
  H      -8.881361     -4.741905      5.554069
  H      -8.459510     -6.163774      4.573054
  H      -6.864962     -3.543460      4.817164
  H      -7.323145     -3.380170      2.333440
  H      -8.580964     -4.628316      2.531204
  H     -10.740259     -4.061490      3.495580
  H     -12.291330     -2.352997      4.396686
  H     -11.189233      1.180365      5.230012
  H     -12.541257      0.436053      4.362940
  H     -14.384651     -0.246066      5.633753
  H     -15.405157     -0.951765      7.788819
  H     -13.970049     -1.278648      9.803407
  H     -11.508945     -0.895087      9.639701
  H     -10.495643     -0.207372      7.479128
  H      -9.064297      0.491297      4.554928
  H      -7.505095     -1.227836      3.671274
  H      -4.276157     -6.315542      7.172397
  H      -2.658243     -7.034207      7.379484
  H      -3.223856     -5.798874      8.520304
  H      -3.296833     -4.089896      6.763811
  H      -0.993636     -3.663695      6.357922
  H      -1.329827     -4.168188      8.024901
  H      -0.677862     -6.648547      8.674474
  H       1.162818     -8.285066      8.484747
  H       3.645779     -8.275138      5.624349
  H       2.738079     -9.442275      6.601422
  H       3.711706    -10.182864      8.607343
  H       5.340270     -9.908681     10.466133
  H       6.709762     -7.829778     10.631698
  H       6.432054     -6.030688      8.923517
  H       4.791749     -6.304676      7.080347
  H       2.587914     -6.283817      4.949368
  H       0.749710     -4.631285      5.157198
  N      -4.455122     -2.837608      4.905510
  N      -4.678925     -1.782484      5.633307
  H      -5.433606     -1.749886      6.324097
  H      -4.130018     -0.923179      5.526094
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.770008071550
  N      -3.427354     -3.498897      2.268763
  C      -3.026032     -4.395992      1.183773
  C      -2.755099     -5.787490      1.729416
  N      -3.755408     -6.143049      2.763150
  C      -5.051127     -6.551005      2.170556
  C      -6.168896     -6.316984      3.174537
  N      -5.983295     -5.008850      3.796584
  Mo     -4.137519     -4.297895      3.948194
  N      -2.888726     -5.251924      5.212734
  C      -2.278243     -6.473483      4.693451
  C      -3.227492     -7.149458      3.714542
  H      -2.043340     -7.190532      5.496469
  H      -1.311598     -6.262162      4.196582
  H      -4.086275     -7.557820      4.263938
  H      -2.736171     -7.973036      3.162959
  H      -7.130216     -6.376512      2.632948
  H      -6.190113     -7.129304      3.928479
  H      -5.214545     -5.910992      1.292598
  H      -5.006906     -7.603540      1.833477
  H      -2.100485     -4.052995      0.690433
  H      -3.803539     -4.434836      0.394132
  H      -1.775972     -5.793992      2.223317
  H      -2.740875     -6.544079      0.922215
  C      -3.351227     -1.640446      0.574915
  C      -3.209237     -2.066198      2.038217
  C      -1.860631     -1.586257      2.660941
  C      -0.655787     -2.370952      2.234390
  C      -0.339696     -3.569204      2.887450
  C       0.719119     -4.364562      2.452415
  C       1.520259     -3.977305      1.373261
  C       2.703397     -4.817911      0.946554
  C       4.028811     -4.218420      1.367558
  C       4.951134     -3.762796      0.419779
  C       6.167299     -3.200311      0.815926
  C       6.477611     -3.088087      2.171031
  C       5.563548     -3.540314      3.127072
  C       4.350516     -4.097497      2.727257
  C       1.227278     -2.762728      0.737504
  C       0.152005     -1.980028      1.155256
  C      -8.071063     -5.220796      5.146695
  C      -7.201228     -4.339242      4.246063
  C      -8.013067     -3.746363      3.059204
  C      -9.005746     -2.714277      3.515134
  C     -10.366857     -3.014669      3.671462
  C     -11.263839     -2.068609      4.162177
  C     -10.832744     -0.781737      4.510566
  C     -11.808635      0.241565      5.050986
  C     -12.477180     -0.196276      6.335873
  C     -13.857122     -0.418740      6.395678
  C     -14.465597     -0.838678      7.581415
  C     -13.697506     -1.041027      8.727797
  C     -12.317690     -0.821265      8.680146
  C     -11.715344     -0.405370      7.494517
  C      -9.475934     -0.476967      4.352517
  C      -8.577282     -1.426145      3.865302
  C      -3.224330     -6.086221      7.539439
  C      -2.701345     -4.964598      6.632142
  C      -1.268293     -4.487625      7.017099
  C      -0.129248     -5.458668      6.855661
  C       0.072723     -6.529701      7.741457
  C       1.124432     -7.425267      7.562467
  C       2.017747     -7.288128      6.491325
  C       3.174656     -8.248680      6.320259
  C       4.222675     -8.102216      7.402835
  C       4.453739     -9.123150      8.331013
  C       5.410769     -8.973524      9.337966
  C       6.153296     -7.796375      9.427585
  C       5.931848     -6.770092      8.504599
  C       4.973812     -6.922597      7.504371
  C       1.833565     -6.210969      5.618700
  C       0.784420     -5.310738      5.804110
  H      -4.301656     -1.997015      0.154095
  H      -2.533511     -2.017265     -0.054739
  H      -3.341857     -0.543122      0.508073
  H      -3.988073     -1.538556      2.610377
  H      -1.729122     -0.519225      2.418502
  H      -1.976790     -1.671644      3.752036
  H      -0.951929     -3.888785      3.734443
  H       0.937739     -5.305209      2.964513
  H       2.698633     -4.949906     -0.146153
  H       2.602471     -5.820516      1.390976
  H       4.713617     -3.852990     -0.642581
  H       6.873906     -2.850146      0.061725
  H       7.426547     -2.650043      2.483219
  H       5.798019     -3.456707      4.189540
  H       3.634762     -4.437027      3.479599
  H       1.852629     -2.424996     -0.092182
  H      -0.063341     -1.041125      0.639753
  H      -7.479507     -5.607290      5.988507
  H      -8.913147     -4.641981      5.551366
  H      -8.489551     -6.076365      4.596437
  H      -6.858055     -3.480471      4.841162
  H      -7.285281     -3.291765      2.369835
  H      -8.533405     -4.551788      2.517066
  H     -10.725969     -4.011216      3.404078
  H     -12.316619     -2.333408      4.284294
  H     -11.270277      1.187370      5.219916
  H     -12.585510      0.450903      4.298618
  H     -14.462604     -0.259088      5.500598
  H     -15.543294     -1.007836      7.607444
  H     -14.169465     -1.368642      9.655059
  H     -11.709291     -0.975997      9.572732
  H     -10.635229     -0.246911      7.459023
  H      -9.119564      0.522400      4.613976
  H      -7.520941     -1.167056      3.757137
  H      -4.268023     -6.310669      7.277995
  H      -2.641491     -7.012689      7.449168
  H      -3.188727     -5.780464      8.595851
  H      -3.331572     -4.083609      6.825615
  H      -1.058495     -3.592713      6.411960
  H      -1.319774     -4.157452      8.068942
  H      -0.597860     -6.657292      8.592934
  H       1.265067     -8.240628      8.276106
  H       3.638317     -8.073852      5.336791
  H       2.803821     -9.285323      6.318758
  H       3.876625    -10.048001      8.261913
  H       5.575919     -9.781105     10.052986
  H       6.901766     -7.677218     10.212110
  H       6.509366     -5.846311      8.566462
  H       4.798233     -6.113288      6.792114
  H       2.528778     -6.069029      4.786805
  H       0.671641     -4.467469      5.121190
  N      -4.439954     -2.808526      4.990498
  N      -4.634607     -1.759956      5.735751
  H      -5.410789     -1.708993      6.398101
  H      -4.055343     -0.921004      5.644071
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.770468339476
  N      -3.387033     -3.491663      2.283629
  C      -2.992511     -4.392477      1.204170
  C      -2.720537     -5.781852      1.757259
  N      -3.718187     -6.130132      2.792426
  C      -5.016150     -6.532602      2.209288
  C      -6.128484     -6.287076      3.217705
  N      -5.934238     -4.978177      3.827309
  Mo     -4.088456     -4.268677      3.975044
  N      -2.834992     -5.230522      5.234089
  C      -2.238189     -6.456947      4.723017
  C      -3.195517     -7.129967      3.749674
  H      -2.006904     -7.170960      5.530303
  H      -1.269353     -6.260037      4.222851
  H      -4.055029     -7.528549      4.304559
  H      -2.712449     -7.962359      3.203457
  H      -7.093636     -6.346702      2.682690
  H      -6.149192     -7.095073      3.976741
  H      -5.180956     -5.896781      1.328751
  H      -4.980591     -7.587038      1.876018
  H      -2.071904     -4.049968      0.700954
  H      -3.776127     -4.438031      0.420317
  H      -1.739096     -5.788401      2.246827
  H      -2.709786     -6.541798      0.953058
  C      -3.395330     -1.645583      0.570257
  C      -3.211319     -2.056628      2.033174
  C      -1.860944     -1.537307      2.614870
  C      -0.658231     -2.300524      2.147997
  C      -0.294690     -3.489098      2.791922
  C       0.763941     -4.263246      2.320482
  C       1.510732     -3.866819      1.206974
  C       2.691863     -4.684779      0.735941
  C       4.019474     -4.069677      1.125752
  C       4.909417     -3.596173      0.156906
  C       6.128426     -3.022066      0.523460
  C       6.474327     -2.915372      1.869609
  C       5.592373     -3.383789      2.846496
  C       4.376221     -3.952648      2.476171
  C       1.166766     -2.664059      0.576904
  C       0.096228     -1.899886      1.035451
  C      -8.021383     -5.164298      5.184785
  C      -7.144703     -4.296205      4.277206
  C      -7.950818     -3.704850      3.086808
  C      -8.964639     -2.691772      3.537565
  C     -10.324324     -3.009549      3.660793
  C     -11.242166     -2.080129      4.142563
  C     -10.834122     -0.793100      4.514561
  C     -11.833245      0.212126      5.044058
  C     -12.520179     -0.248130      6.310655
  C     -13.898256     -0.483480      6.343004
  C     -14.523298     -0.922937      7.511877
  C     -13.774059     -1.132591      8.668528
  C     -12.396420     -0.900768      8.648095
  C     -11.777221     -0.465146      7.479130
  C      -9.478496     -0.471214      4.389946
  C      -8.559264     -1.403725      3.911717
  C      -3.203042     -6.017360      7.571813
  C      -2.643965     -4.925882      6.648805
  C      -1.197836     -4.489949      7.038935
  C      -0.097919     -5.511597      6.925142
  C       0.046107     -6.557665      7.850787
  C       1.058768     -7.503762      7.718680
  C       1.969249     -7.444661      6.656174
  C       3.085224     -8.458650      6.535981
  C       4.137305     -8.297194      7.611697
  C       4.325286     -9.274975      8.593630
  C       5.286576     -9.111006      9.593024
  C       6.076476     -7.962795      9.621284
  C       5.897934     -6.979720      8.644838
  C       4.935647     -7.146179      7.651846
  C       1.843226     -6.392886      5.744656
  C       0.833969     -5.441112      5.883484
  H      -4.348749     -2.022137      0.175777
  H      -2.586556     -2.013428     -0.074909
  H      -3.406656     -0.549527      0.492905
  H      -3.991710     -1.543948      2.616600
  H      -1.760346     -0.468870      2.365690
  H      -1.941060     -1.618211      3.709414
  H      -0.868107     -3.817330      3.661556
  H       1.024246     -5.192863      2.831382
  H       2.657633     -4.805151     -0.357139
  H       2.618844     -5.694079      1.170236
  H       4.644026     -3.682048     -0.898665
  H       6.809523     -2.658417     -0.246985
  H       7.425934     -2.468518      2.158729
  H       5.854450     -3.304102      3.902357
  H       3.685393     -4.303600      3.245021
  H       1.749092     -2.319757     -0.280309
  H      -0.158906     -0.969124      0.524438
  H      -7.433924     -5.543646      6.031969
  H      -8.862630     -4.579408      5.580412
  H      -8.441365     -6.023625      4.642918
  H      -6.792654     -3.437083      4.866441
  H      -7.221484     -3.234009      2.410269
  H      -8.450223     -4.513220      2.530315
  H     -10.665830     -4.006265      3.373687
  H     -12.293670     -2.358347      4.238600
  H     -11.311554      1.163384      5.232296
  H     -12.597341      0.419948      4.278759
  H     -14.488863     -0.318250      5.439643
  H     -15.599260     -1.101813      7.516684
  H     -14.259112     -1.475483      9.582867
  H     -11.802849     -1.061093      9.549058
  H     -10.698602     -0.297261      7.464479
  H      -9.139897      0.529371      4.667886
  H      -7.504989     -1.129557      3.827298
  H      -4.254936     -6.207523      7.317448
  H      -2.655468     -6.965324      7.491844
  H      -3.152301     -5.700853      8.623831
  H      -3.251162     -4.025831      6.823975
  H      -0.945646     -3.621902      6.411859
  H      -1.248133     -4.127496      8.079717
  H      -0.637400     -6.624213      8.697838
  H       1.154632     -8.297522      8.462649
  H       3.555527     -8.354529      5.545973
  H       2.673445     -9.478093      6.586497
  H       3.710669    -10.177132      8.572583
  H       5.417865     -9.884751     10.350523
  H       6.828531     -7.832569     10.399960
  H       6.512859     -6.078959      8.658638
  H       4.794144     -6.370171      6.897009
  H       2.552505     -6.313043      4.917568
  H       0.765643     -4.622563      5.166696
  N      -4.365673     -2.775819      5.034323
  N      -4.527646     -1.735326      5.798299
  H      -5.316566     -1.666850      6.442596
  H      -3.928002     -0.911462      5.709823
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.771056932346
  N      -3.389682     -3.487787      2.268853
  C      -3.006685     -4.392559      1.183928
  C      -2.733657     -5.782161      1.738116
  N      -3.726883     -6.128236      2.783122
  C      -5.033145     -6.530020      2.208142
  C      -6.140398     -6.277040      3.222411
  N      -5.937603     -4.963310      3.827436
  Mo     -4.087595     -4.259702      3.965928
  N      -2.830624     -5.223233      5.224117
  C      -2.233642     -6.453025      4.710088
  C      -3.197482     -7.128477      3.742124
  H      -1.997876     -7.167714      5.515676
  H      -1.267918     -6.257460      4.203922
  H      -4.053717     -7.524960      4.304591
  H      -2.718343     -7.963936      3.197118
  H      -7.108614     -6.337747      2.692957
  H      -6.157955     -7.082187      3.984486
  H      -5.203123     -5.896136      1.326634
  H      -5.004146     -7.585299      1.877370
  H      -2.089714     -4.054826      0.671304
  H      -3.797263     -4.437820      0.406986
  H      -1.748072     -5.787664      2.219971
  H      -2.728543     -6.543165      0.935006
  C      -3.399624     -1.648170      0.548031
  C      -3.210672     -2.051796      2.012922
  C      -1.856785     -1.529309      2.589538
  C      -0.651976     -2.302106      2.138783
  C      -0.287931     -3.478433      2.808005
  C       0.770206     -4.264429      2.351892
  C       1.519650     -3.890022      1.231230
  C       2.698783     -4.720769      0.775316
  C       4.029234     -4.113883      1.172225
  C       4.932376     -3.655994      0.206363
  C       6.153845     -3.087792      0.578760
  C       6.488966     -2.971212      1.928036
  C       5.593799     -3.424075      2.902007
  C       4.375476     -3.987361      2.525708
  C       1.179014     -2.697019      0.578697
  C       0.107835     -1.921640      1.021394
  C      -8.018061     -5.137352      5.199101
  C      -7.144488     -4.274287      4.283529
  C      -7.955315     -3.683603      3.095699
  C      -8.975024     -2.676719      3.548755
  C     -10.334885     -3.000282      3.667642
  C     -11.258450     -2.074725      4.149561
  C     -10.856044     -0.786359      4.527297
  C     -11.861019      0.213324      5.058817
  C     -12.550897     -0.254942      6.322035
  C     -13.929897     -0.492188      6.349370
  C     -14.558303     -0.939424      7.515029
  C     -13.811388     -1.155285      8.673416
  C     -12.432696     -0.921931      8.657917
  C     -11.810256     -0.478419      7.492171
  C      -9.500277     -0.458746      4.407044
  C      -8.575463     -1.387063      3.927382
  C      -3.203177     -6.025512      7.556634
  C      -2.643059     -4.926252      6.643258
  C      -1.200229     -4.487476      7.042412
  C      -0.092403     -5.500058      6.919709
  C       0.054012     -6.560316      7.830265
  C       1.073147     -7.499816      7.686931
  C       1.991168     -7.416369      6.630742
  C       3.113267     -8.423297      6.498381
  C       4.163712     -8.271114      7.578586
  C       4.351287     -9.259857      8.551169
  C       5.310209     -9.104621      9.556014
  C       6.098065     -7.954052      9.599292
  C       5.919857     -6.959931      8.632316
  C       4.959976     -7.117834      7.633865
  C       1.865680     -6.347116      5.737860
  C       0.847678     -5.404406      5.886163
  H      -4.357819     -2.021832      0.159847
  H      -2.595650     -2.025004     -0.099481
  H      -3.405247     -0.551824      0.464925
  H      -3.988189     -1.534321      2.595128
  H      -1.753449     -0.464340      2.324996
  H      -1.939250     -1.594974      3.685390
  H      -0.864643     -3.790230      3.681756
  H       1.026332     -5.187103      2.878924
  H       2.672699     -4.846425     -0.317844
  H       2.613458     -5.727104      1.215513
  H       4.675266     -3.749007     -0.851464
  H       6.845038     -2.736352     -0.189411
  H       7.442238     -2.529101      2.221729
  H       5.847193     -3.336709      3.960134
  H       3.674922     -4.326641      3.292289
  H       1.762432     -2.370933     -0.285831
  H      -0.145513     -1.000022      0.491785
  H      -7.425846     -5.515022      6.044781
  H      -8.856260     -4.548787      5.597646
  H      -8.442952     -5.998825      4.662464
  H      -6.786363     -3.414541      4.868429
  H      -7.228122     -3.206229      2.420674
  H      -8.449656     -4.494153      2.536560
  H     -10.671961     -3.998322      3.377006
  H     -12.309950     -2.357247      4.241876
  H     -11.343192      1.166073      5.252915
  H     -12.624251      0.420793      4.291836
  H     -14.518479     -0.322542      5.444598
  H     -15.634825     -1.119527      7.515940
  H     -14.298899     -1.504222      9.585050
  H     -11.840869     -1.087563      9.559980
  H     -10.730997     -0.309068      7.481442
  H      -9.165860      0.542812      4.689385
  H      -7.521692     -1.107648      3.843964
  H      -4.255274     -6.213399      7.298665
  H      -2.655511     -6.974066      7.469046
  H      -3.154143     -5.717147      8.611956
  H      -3.252664     -4.029427      6.824670
  H      -0.951682     -3.610142      6.425895
  H      -1.256064     -4.138518      8.087964
  H      -0.635295     -6.645843      8.672270
  H       1.167641     -8.308025      8.416523
  H       3.584698     -8.303492      5.510163
  H       2.705777     -9.445465      6.536006
  H       3.738104    -10.163581      8.518689
  H       5.441269     -9.886888     10.305826
  H       6.848229     -7.830674     10.381935
  H       6.532921     -6.057250      8.657861
  H       4.819171     -6.333374      6.886463
  H       2.580761     -6.247628      4.916738
  H       0.779552     -4.572344      5.183818
  N      -4.349882     -2.769276      5.017192
  N      -4.493229     -1.728772      5.787033
  H      -5.311600     -1.625606      6.390099
  H      -3.882625     -0.912636      5.694601
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.771601042619
  N      -3.382464     -3.467969      2.280838
  C      -3.007835     -4.376498      1.193947
  C      -2.740788     -5.766706      1.750802
  N      -3.735058     -6.109277      2.798150
  C      -5.046361     -6.507954      2.226847
  C      -6.151727     -6.243747      3.241906
  N      -5.941093     -4.925155      3.839233
  Mo     -4.088787     -4.227885      3.980983
  N      -2.833758     -5.199104      5.241039
  C      -2.235904     -6.429775      4.724563
  C      -3.204416     -7.108046      3.761140
  H      -1.995598     -7.145172      5.528173
  H      -1.272981     -6.235459      4.212836
  H      -4.059093     -7.500731      4.329511
  H      -2.728721     -7.948111      3.220034
  H      -7.121165     -6.305912      2.714868
  H      -6.169459     -7.044273      4.008736
  H      -5.216914     -5.877074      1.342818
  H      -5.025285     -7.564597      1.900101
  H      -2.089897     -4.045988      0.678341
  H      -3.800365     -4.418536      0.418815
  H      -1.754793     -5.772493      2.232287
  H      -2.736485     -6.528640      0.948619
  C      -3.373261     -1.624961      0.561366
  C      -3.183462     -2.032870      2.025528
  C      -1.817544     -1.534749      2.598622
  C      -0.625187     -2.328711      2.147454
  C      -0.286796     -3.515574      2.814539
  C       0.758776     -4.321005      2.361488
  C       1.524579     -3.954703      1.248158
  C       2.695021     -4.802698      0.799453
  C       4.029673     -4.245723      1.255016
  C       4.974345     -3.784714      0.329923
  C       6.199939     -3.262102      0.755180
  C       6.497891     -3.195367      2.117402
  C       5.561454     -3.652510      3.050983
  C       4.339209     -4.170071      2.621996
  C       1.209568     -2.752795      0.597416
  C       0.148400     -1.958722      1.035270
  C      -8.018987     -5.083475      5.218058
  C      -7.143675     -4.226445      4.298502
  C      -7.951314     -3.633293      3.110244
  C      -8.987010     -2.641555      3.561236
  C     -10.346715     -2.977079      3.654836
  C     -11.285271     -2.064067      4.134325
  C     -10.898485     -0.777218      4.535977
  C     -11.919789      0.206924      5.067178
  C     -12.626157     -0.285687      6.312935
  C     -14.005717     -0.526038      6.316362
  C     -14.650177     -0.995774      7.465397
  C     -13.918895     -1.231441      8.630869
  C     -12.539732     -0.995257      8.639186
  C     -11.901243     -0.529301      7.489885
  C      -9.542932     -0.437542      4.440605
  C      -8.603314     -1.353075      3.962123
  C      -3.202601     -6.012446      7.572500
  C      -2.648543     -4.906566      6.662644
  C      -1.207826     -4.459772      7.058850
  C      -0.090643     -5.458683      6.909077
  C       0.073760     -6.534942      7.798580
  C       1.098620     -7.464713      7.626054
  C       2.005404     -7.354336      6.561255
  C       3.133367     -8.350952      6.397617
  C       4.210353     -8.190045      7.451483
  C       4.425225     -9.174753      8.423725
  C       5.407523     -9.011505      9.405725
  C       6.191902     -7.856873      9.425951
  C       5.986794     -6.866936      8.458822
  C       5.003589     -7.032816      7.483315
  C       1.863047     -6.267922      5.690510
  C       0.839035     -5.335439      5.867890
  H      -4.343997     -1.974773      0.180128
  H      -2.583641     -2.022453     -0.092563
  H      -3.352235     -0.528285      0.478445
  H      -3.949348     -1.502696      2.611134
  H      -1.697081     -0.470920      2.335433
  H      -1.898523     -1.601217      3.694917
  H      -0.876059     -3.820396      3.682780
  H       0.991851     -5.251992      2.885782
  H       2.698586     -4.890092     -0.297963
  H       2.570830     -5.820893      1.202482
  H       4.746289     -3.838253     -0.737875
  H       6.923380     -2.907044      0.018185
  H       7.454191     -2.789150      2.452305
  H       5.785408     -3.604349      4.118808
  H       3.607322     -4.513415      3.357922
  H       1.804594     -2.434940     -0.263037
  H      -0.084167     -1.030196      0.507036
  H      -7.425941     -5.459891      6.064538
  H      -8.855459     -4.491001      5.615726
  H      -8.447071     -5.946623      4.685050
  H      -6.778360     -3.368064      4.881234
  H      -7.222547     -3.140895      2.447062
  H      -8.428834     -4.445432      2.537993
  H     -10.671515     -3.974710      3.347132
  H     -12.336402     -2.355766      4.207185
  H     -11.412754      1.161179      5.283268
  H     -12.673402      0.419369      4.291535
  H     -14.581767     -0.341433      5.405775
  H     -15.726777     -1.178000      7.447781
  H     -14.418825     -1.598015      9.529451
  H     -11.960018     -1.176869      9.546721
  H     -10.821639     -0.358061      7.497457
  H      -9.220203      0.562992      4.741716
  H      -7.550350     -1.063562      3.896065
  H      -4.257107     -6.197647      7.320112
  H      -2.656922     -6.961977      7.473805
  H      -3.146220     -5.711426      8.630240
  H      -3.262424     -4.014230      6.850990
  H      -0.973442     -3.570769      6.452813
  H      -1.258234     -4.127315      8.110392
  H      -0.606839     -6.642322      8.646118
  H       1.205527     -8.287621      8.338224
  H       3.578511     -8.225843      5.397574
  H       2.735642     -9.376779      6.445626
  H       3.814734    -10.081470      8.409366
  H       5.559766     -9.790698     10.155560
  H       6.960386     -7.727336     10.190408
  H       6.596839     -5.961192      8.466279
  H       4.842461     -6.251529      6.735742
  H       2.568651     -6.147125      4.862956
  H       0.757400     -4.490469      5.181451
  N      -4.325498     -2.739030      5.029449
  N      -4.427464     -1.706207      5.819692
  H      -5.275680     -1.555975      6.370849
  H      -3.812835     -0.895796      5.700551
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.772072929228
  N      -3.371434     -3.467183      2.293528
  C      -3.008522     -4.384094      1.209479
  C      -2.747103     -5.772984      1.773874
  N      -3.739771     -6.106005      2.825619
  C      -5.055245     -6.501957      2.262056
  C      -6.156260     -6.221778      3.278413
  N      -5.936034     -4.897641      3.861290
  Mo     -4.082063     -4.206662      4.001464
  N      -2.829181     -5.183834      5.264278
  C      -2.234967     -6.417388      4.750329
  C      -3.209644     -7.099463      3.794458
  H      -1.991593     -7.130652      5.554874
  H      -1.274421     -6.228392      4.232134
  H      -4.063062     -7.484332      4.370251
  H      -2.739283     -7.946561      3.259622
  H      -7.127840     -6.286078      2.755780
  H      -6.173679     -7.014168      4.053562
  H      -5.226560     -5.877574      1.373422
  H      -5.043522     -7.561297      1.943949
  H      -2.091456     -4.062905      0.686630
  H      -3.805709     -4.426182      0.439142
  H      -1.759724     -5.778804      2.252345
  H      -2.747022     -6.538963      0.975596
  C      -3.365597     -1.635623      0.561758
  C      -3.166703     -2.034163      2.027531
  C      -1.794413     -1.535014      2.587489
  C      -0.604556     -2.335671      2.139689
  C      -0.255663     -3.508519      2.827230
  C       0.788501     -4.319597      2.380701
  C       1.543185     -3.972012      1.253405
  C       2.713413     -4.823452      0.810677
  C       4.047288     -4.276124      1.282524
  C       5.003754     -3.818807      0.367403
  C       6.228960     -3.305266      0.805169
  C       6.515097     -3.243939      2.170348
  C       5.566978     -3.697334      3.094066
  C       4.345125     -4.205699      2.652490
  C       1.217752     -2.784466      0.582093
  C       0.158342     -1.984388      1.014381
  C      -8.008311     -5.034035      5.251557
  C      -7.132822     -4.187894      4.322290
  C      -7.938942     -3.599705      3.131346
  C      -8.988072     -2.619041      3.575040
  C     -10.346712     -2.964183      3.647693
  C     -11.297788     -2.060163      4.119897
  C     -10.924946     -0.773519      4.535852
  C     -11.960494      0.199524      5.060134
  C     -12.682286     -0.308577      6.291162
  C     -14.061854     -0.549204      6.273533
  C     -14.721356     -1.032483      7.408527
  C     -14.005314     -1.281632      8.580814
  C     -12.626304     -1.045338      8.610085
  C     -11.972677     -0.565950      7.474647
  C      -9.570436     -0.424170      4.461367
  C      -8.618492     -1.330512      3.989024
  C      -3.202154     -5.995439      7.595921
  C      -2.646256     -4.890041      6.686013
  C      -1.205138     -4.444505      7.081321
  C      -0.089539     -5.442704      6.917498
  C       0.073734     -6.530027      7.793721
  C       1.091637     -7.464310      7.603783
  C       1.992870     -7.346840      6.534784
  C       3.112930     -8.349212      6.352385
  C       4.211903     -8.186695      7.383797
  C       4.432867     -9.161697      8.364617
  C       5.433842     -8.997261      9.327552
  C       6.231279     -7.851230      9.319659
  C       6.020522     -6.871277      8.343474
  C       5.018589     -7.038223      7.387006
  C       1.852577     -6.248694      5.678259
  C       0.835210     -5.311952      5.872750
  H      -4.344413     -1.976735      0.193006
  H      -2.587593     -2.048508     -0.096648
  H      -3.332140     -0.539899      0.470165
  H      -3.926516     -1.496146      2.613582
  H      -1.673515     -0.474371      2.312125
  H      -1.868477     -1.589194      3.685035
  H      -0.836494     -3.797923      3.706312
  H       1.026602     -5.241270      2.919235
  H       2.727524     -4.901377     -0.287217
  H       2.580401     -5.844153      1.204743
  H       4.785131     -3.867626     -0.702656
  H       6.961353     -2.952978      0.075618
  H       7.471011     -2.844873      2.515014
  H       5.781094     -3.653172      4.164193
  H       3.604861     -4.545411      3.381409
  H       1.802811     -2.482723     -0.291041
  H      -0.082111     -1.067381      0.469641
  H      -7.412976     -5.405531      6.098728
  H      -8.841472     -4.435680      5.647297
  H      -8.441063     -5.900385      4.727325
  H      -6.759359     -3.327945      4.897677
  H      -7.209887     -3.098728      2.474622
  H      -8.401652     -4.416620      2.553670
  H     -10.660515     -3.962215      3.329841
  H     -12.348001     -2.358924      4.176456
  H     -11.463579      1.155601      5.291355
  H     -12.704372      0.412904      4.275350
  H     -14.625740     -0.354364      5.357402
  H     -15.797626     -1.214803      7.374677
  H     -14.516948     -1.658873      9.468417
  H     -12.058455     -1.237884      9.522941
  H     -10.893190     -0.394988      7.498393
  H      -9.258250      0.576241      4.773939
  H      -7.566857     -1.033009      3.937102
  H      -4.259235     -6.172908      7.348186
  H      -2.663975     -6.948744      7.490876
  H      -3.138473     -5.697893      8.654316
  H      -3.259300     -3.997418      6.875616
  H      -0.973663     -3.551179      6.480459
  H      -1.251154     -4.120440      8.135673
  H      -0.603425     -6.644120      8.643224
  H       1.196591     -8.297355      8.304502
  H       3.538193     -8.232394      5.342790
  H       2.711133     -9.372463      6.416171
  H       3.812047    -10.061534      8.372551
  H       5.590668     -9.768771     10.084461
  H       7.014462     -7.720832     10.068999
  H       6.640638     -5.972392      8.328818
  H       4.853567     -6.264400      6.632406
  H       2.552918     -6.123141      4.847013
  H       0.753974     -4.458775      5.195880
  N      -4.284665     -2.710863      5.049141
  N      -4.330945     -1.688445      5.861855
  H      -5.200130     -1.485103      6.362339
  H      -3.718205     -0.883926      5.696354
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.772592341358
  N      -3.355570     -3.436731      2.302201
  C      -2.999734     -4.360197      1.222782
  C      -2.737188     -5.746259      1.794230
  N      -3.727173     -6.074922      2.848088
  C      -5.043970     -6.470769      2.292019
  C      -6.139571     -6.181226      3.311304
  N      -5.914401     -4.852911      3.881439
  Mo     -4.063214     -4.158487      4.019950
  N      -2.808164     -5.143037      5.280914
  C      -2.217042     -6.376543      4.767221
  C      -3.196378     -7.062998      3.819652
  H      -1.967485     -7.087697      5.571573
  H      -1.260541     -6.189337      4.241065
  H      -4.047740     -7.442303      4.402011
  H      -2.729619     -7.914677      3.288912
  H      -7.113725     -6.249479      2.794270
  H      -6.152674     -6.966343      4.093736
  H      -5.218092     -5.851717      1.400198
  H      -5.037871     -7.532248      1.981144
  H      -2.084426     -4.043821      0.693808
  H      -3.801086     -4.405496      0.457072
  H      -1.749042     -5.747068      2.271437
  H      -2.737117     -6.516039      0.999653
  C      -3.361026     -1.614412      0.561213
  C      -3.146764     -2.006535      2.026599
  C      -1.765515     -1.512791      2.566689
  C      -0.586847     -2.325997      2.113284
  C      -0.235852     -3.492428      2.810463
  C       0.800041     -4.312858      2.363315
  C       1.542217     -3.982695      1.222320
  C       2.705922     -4.841621      0.777896
  C       4.043020     -4.316898      1.268021
  C       5.011943     -3.863529      0.364294
  C       6.240951     -3.371498      0.815024
  C       6.519000     -3.327837      2.182320
  C       5.558553     -3.777093      3.094747
  C       4.332904     -4.263739      2.640083
  C       1.211085     -2.804925      0.537967
  C       0.161278     -1.994019      0.973154
  C      -7.974888     -4.981152      5.289204
  C      -7.108337     -4.139927      4.347815
  C      -7.920290     -3.564080      3.155783
  C      -8.988800     -2.601732      3.592465
  C     -10.342633     -2.967212      3.647220
  C     -11.312122     -2.079798      4.112373
  C     -10.963088     -0.790425      4.539789
  C     -12.019544      0.163868      5.056079
  C     -12.752689     -0.363305      6.272338
  C     -14.130368     -0.611118      6.234501
  C     -14.801413     -1.110222      7.355460
  C     -14.099000     -1.368109      8.533797
  C     -12.722046     -1.124759      8.583156
  C     -12.056736     -0.629784      7.461564
  C      -9.613395     -0.420672      4.483454
  C      -8.643165     -1.310282      4.017003
  C      -3.190964     -5.951262      7.611402
  C      -2.626893     -4.849160      6.702112
  C      -1.183139     -4.412361      7.097878
  C      -0.077047     -5.420673      6.931859
  C       0.071114     -6.512717      7.804478
  C       1.073888     -7.461893      7.609961
  C       1.975438     -7.354392      6.540654
  C       3.079367     -8.373378      6.353613
  C       4.197014     -8.209799      7.364973
  C       4.407245     -9.164878      8.367142
  C       5.422793     -9.000024      9.314116
  C       6.246085     -7.873577      9.268499
  C       6.046595     -6.913965      8.270405
  C       5.029984     -7.081187      7.329758
  C       1.851209     -6.251324      5.688472
  C       0.848038     -5.300300      5.886402
  H      -4.349706     -1.944438      0.209391
  H      -2.599263     -2.042522     -0.105946
  H      -3.313938     -0.519963      0.462741
  H      -3.896641     -1.460878      2.618371
  H      -1.640441     -0.455620      2.280622
  H      -1.826961     -1.557555      3.665342
  H      -0.807954     -3.767944      3.699400
  H       1.038332     -5.229378      2.910109
  H       2.729290     -4.900738     -0.320679
  H       2.557966     -5.866762      1.154418
  H       4.800041     -3.898169     -0.707483
  H       6.982728     -3.022121      0.093842
  H       7.477844     -2.945528      2.537154
  H       5.765450     -3.746304      4.166642
  H       3.584163     -4.599023      3.361503
  H       1.784808     -2.518487     -0.347614
  H      -0.082857     -1.084365      0.418098
  H      -7.371580     -5.345641      6.133553
  H      -8.806086     -4.382193      5.687569
  H      -8.409922     -5.851960      4.774766
  H      -6.730476     -3.276046      4.914612
  H      -7.196760     -3.051843      2.501543
  H      -8.364239     -4.390234      2.576823
  H     -10.637649     -3.968069      3.321019
  H     -12.358418     -2.393642      4.154429
  H     -11.540152      1.125316      5.301021
  H     -12.755156      0.372061      4.262317
  H     -14.683398     -0.409520      5.313425
  H     -15.875952     -1.298152      7.306028
  H     -14.619637     -1.757816      9.410516
  H     -12.164790     -1.324372      9.500814
  H     -10.978711     -0.453657      7.501084
  H      -9.319682      0.581951      4.805947
  H      -7.595860     -0.996983      3.977288
  H      -4.250855     -6.115855      7.367065
  H      -2.665010     -6.910396      7.500502
  H      -3.119924     -5.657728      8.670256
  H      -3.234691     -3.952918      6.892067
  H      -0.945568     -3.520681      6.497254
  H      -1.226388     -4.089165      8.152484
  H      -0.607019     -6.619629      8.653718
  H       1.166546     -8.299229      8.307037
  H       3.489108     -8.278303      5.335639
  H       2.664765     -9.389349      6.442088
  H       3.766053    -10.049320      8.405116
  H       5.571027     -9.755830     10.088187
  H       7.040856     -7.742811     10.005230
  H       6.687010     -6.030617      8.225846
  H       4.874379     -6.322670      6.558044
  H       2.551100     -6.134686      4.856182
  H       0.777230     -4.445181      5.210717
  N      -4.222671     -2.660462      5.072069
  N      -4.185361     -1.661880      5.923520
  H      -5.060814     -1.398869      6.387282
  H      -3.569423     -0.869047      5.709138
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.772897903104
  N      -3.349014     -3.425176      2.311138
  C      -3.002905     -4.354593      1.235236
  C      -2.744099     -5.739665      1.809389
  N      -3.731411     -6.062696      2.865815
  C      -5.050735     -6.452903      2.316488
  C      -6.139254     -6.154476      3.339613
  N      -5.905254     -4.824969      3.900827
  Mo     -4.053392     -4.135275      4.036473
  N      -2.801505     -5.134769      5.292458
  C      -2.216176     -6.367076      4.774980
  C      -3.201973     -7.051402      3.834422
  H      -1.962020     -7.078041      5.577858
  H      -1.263252     -6.180055      4.242228
  H      -4.052520     -7.425653      4.420827
  H      -2.741107     -7.905268      3.302101
  H      -7.116208     -6.219942      2.827820
  H      -6.151949     -6.934250      4.127136
  H      -5.224952     -5.836288      1.423211
  H      -5.051578     -7.515765      2.010215
  H      -2.088379     -4.044736      0.701004
  H      -3.808776     -4.398038      0.474288
  H      -1.755181     -5.741755      2.284374
  H      -2.749046     -6.511685      1.017030
  C      -3.361101     -1.609832      0.564124
  C      -3.134829     -1.998061      2.028628
  C      -1.748138     -1.508215      2.555899
  C      -0.574966     -2.323264      2.094124
  C      -0.215293     -3.484918      2.793526
  C       0.818096     -4.304697      2.341756
  C       1.548431     -3.979304      1.191976
  C       2.711391     -4.836221      0.743125
  C       4.047180     -4.327035      1.252435
  C       5.025340     -3.866925      0.362678
  C       6.254124     -3.390461      0.828957
  C       6.523016     -3.369329      2.198234
  C       5.553320     -3.825241      3.096734
  C       4.327870     -4.296147      2.626477
  C       1.206838     -2.807481      0.503610
  C       0.159562     -1.996943      0.944280
  C      -7.956159     -4.936480      5.323351
  C      -7.095504     -4.105544      4.368185
  C      -7.913846     -3.544506      3.173779
  C      -8.993179     -2.591159      3.603117
  C     -10.342941     -2.970796      3.652297
  C     -11.323817     -2.092716      4.109612
  C     -10.990497     -0.798855      4.534704
  C     -12.059464      0.146035      5.041232
  C     -12.798893     -0.385471      6.251338
  C     -14.175870     -0.633586      6.204711
  C     -14.853381     -1.134698      7.320289
  C     -14.158266     -1.394338      8.502083
  C     -12.782105     -1.150896      8.560119
  C     -12.110317     -0.653939      7.443863
  C      -9.644953     -0.414967      4.484202
  C      -8.663351     -1.295236      4.025281
  C      -3.196442     -5.957542      7.614473
  C      -2.624911     -4.851078      6.715327
  C      -1.181035     -4.420228      7.118328
  C      -0.076052     -5.428707      6.945701
  C       0.068898     -6.527697      7.809587
  C       1.070176     -7.476611      7.609206
  C       1.973334     -7.361834      6.542722
  C       3.076647     -8.379927      6.349521
  C       4.201891     -8.212345      7.351299
  C       4.408138     -9.155941      8.364615
  C       5.428736     -8.987963      9.304783
  C       6.261198     -7.869643      9.241273
  C       6.065810     -6.921670      8.231910
  C       5.044280     -7.092154      7.297741
  C       1.852169     -6.252321      5.699327
  C       0.850497     -5.301692      5.902698
  H      -4.355663     -1.933808      0.224416
  H      -2.610466     -2.046164     -0.109572
  H      -3.306743     -0.516397      0.461319
  H      -3.877277     -1.447415      2.625279
  H      -1.622770     -0.452038      2.266940
  H      -1.799970     -1.551597      3.654916
  H      -0.777592     -3.756526      3.689838
  H       1.063416     -5.216840      2.892000
  H       2.744127     -4.875124     -0.355877
  H       2.555742     -5.866886      1.100320
  H       4.820966     -3.883978     -0.710685
  H       7.003005     -3.035642      0.118278
  H       7.481749     -2.999238      2.565224
  H       5.752472     -3.812034      4.170198
  H       3.572687     -4.636417      3.338274
  H       1.770589     -2.524930     -0.389255
  H      -0.092373     -1.091778      0.385905
  H      -7.346926     -5.295919      6.165215
  H      -8.781960     -4.331921      5.723803
  H      -8.398322     -5.809778      4.820126
  H      -6.712731     -3.236461      4.923641
  H      -7.196185     -3.031071      2.514312
  H      -8.349956     -4.379654      2.602265
  H     -10.625312     -3.975480      3.327642
  H     -12.366788     -2.417035      4.146712
  H     -11.590711      1.111759      5.289074
  H     -12.790037      0.347051      4.241196
  H     -14.723182     -0.430484      5.280888
  H     -15.927237     -1.322963      7.263985
  H     -14.683951     -1.785696      9.374694
  H     -12.230488     -1.351853      9.480545
  H     -11.032899     -0.477705      7.490655
  H      -9.363879      0.591069      4.806234
  H      -7.619517     -0.971670      3.989863
  H      -4.256914     -6.112927      7.367723
  H      -2.676982     -6.918625      7.494771
  H      -3.124597     -5.674266      8.675756
  H      -3.229486     -3.953670      6.909899
  H      -0.941062     -3.523911      6.526196
  H      -1.226642     -4.105648      8.175260
  H      -0.609888     -6.639469      8.657123
  H       1.160954     -8.319110      8.299839
  H       3.477521     -8.288233      5.328003
  H       2.663398     -9.395457      6.446341
  H       3.759986    -10.034208      8.416768
  H       5.573893     -9.734825     10.087678
  H       7.059993     -7.736166      9.972726
  H       6.713592     -6.044908      8.172902
  H       4.892530     -6.342601      6.516956
  H       2.553170     -6.130588      4.869164
  H       0.780628     -4.442382      5.232737
  N      -4.168199     -2.643453      5.094597
  N      -4.049266     -1.670145      5.978955
  H      -4.921838     -1.330912      6.398484
  H      -3.407515     -0.904818      5.735487
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.773066605414
  N      -3.351594     -3.405427      2.285301
  C      -3.007180     -4.338702      1.212891
  C      -2.742965     -5.720587      1.790389
  N      -3.725770     -6.043518      2.850772
  C      -5.045245     -6.437302      2.305634
  C      -6.129435     -6.139564      3.332127
  N      -5.895685     -4.808572      3.889385
  Mo     -4.045492     -4.115001      4.016599
  N      -2.793911     -5.115554      5.271089
  C      -2.205091     -6.344527      4.751711
  C      -3.191312     -7.032084      3.815565
  H      -1.943996     -7.052850      5.554419
  H      -1.255565     -6.151127      4.215166
  H      -4.039361     -7.408509      4.403965
  H      -2.729831     -7.883374      3.279786
  H      -7.108517     -6.206610      2.824844
  H      -6.137635     -6.916586      4.122241
  H      -5.222936     -5.822983      1.411652
  H      -5.043758     -7.501069      2.002396
  H      -2.094891     -4.029243      0.674440
  H      -3.815996     -4.385908      0.455300
  H      -1.752899     -5.718147      2.262754
  H      -2.749039     -6.495528      1.000986
  C      -3.360038     -1.594928      0.534325
  C      -3.134005     -1.980805      1.999316
  C      -1.746808     -1.494509      2.525992
  C      -0.576505     -2.313927      2.066021
  C      -0.220476     -3.475554      2.766357
  C       0.812001     -4.297253      2.316926
  C       1.544588     -3.974544      1.168022
  C       2.707445     -4.833339      0.722710
  C       4.041095     -4.334413      1.246736
  C       5.027922     -3.870874      0.368747
  C       6.254961     -3.404249      0.848525
  C       6.513420     -3.396530      2.219725
  C       5.535021     -3.855940      3.106491
  C       4.311364     -4.317018      2.622748
  C       1.205358     -2.803479      0.477595
  C       0.159039     -1.991064      0.916038
  C      -7.933908     -4.925135      5.328528
  C      -7.086702     -4.094280      4.361445
  C      -7.920478     -3.547099      3.170869
  C      -9.001938     -2.598299      3.605072
  C     -10.347674     -2.989106      3.670088
  C     -11.331297     -2.117167      4.132316
  C     -11.004689     -0.818300      4.546290
  C     -12.076137      0.120979      5.057482
  C     -12.804024     -0.410631      6.274150
  C     -14.180847     -0.660363      6.240337
  C     -14.847614     -1.160485      7.362473
  C     -14.141762     -1.417595      8.538163
  C     -12.765660     -1.172620      8.583379
  C     -12.104667     -0.676596      7.460651
  C      -9.663315     -0.423252      4.479781
  C      -8.678909     -1.297426      4.016279
  C      -3.200130     -5.948449      7.587239
  C      -2.623446     -4.838832      6.695624
  C      -1.180434     -4.413501      7.107221
  C      -0.078707     -5.426927      6.944325
  C       0.056634     -6.522845      7.813239
  C       1.055883     -7.475671      7.623540
  C       1.965827     -7.368484      6.562499
  C       3.067531     -8.390334      6.380319
  C       4.187675     -8.221183      7.386944
  C       4.377953     -9.154226      8.412839
  C       5.393276     -8.984565      9.357934
  C       6.236463     -7.875048      9.286959
  C       6.057125     -6.937786      8.265047
  C       5.040888     -7.110001      7.325817
  C       1.852878     -6.263254      5.712754
  C       0.853418     -5.308633      5.905417
  H      -4.354492     -1.919444      0.195509
  H      -2.609740     -2.032330     -0.138748
  H      -3.305406     -0.501821      0.429831
  H      -3.874665     -1.427208      2.595865
  H      -1.617355     -0.439408      2.235078
  H      -1.799730     -1.536622      3.624883
  H      -0.783588     -3.745204      3.662655
  H       1.056058     -5.208266      2.869268
  H       2.749228     -4.863848     -0.376178
  H       2.544333     -5.865755      1.070902
  H       4.831890     -3.877491     -0.706138
  H       7.010720     -3.046607      0.146813
  H       7.470845     -3.034106      2.597220
  H       5.725840     -3.853320      4.181425
  H       3.549639     -4.660266      3.325868
  H       1.770708     -2.522619     -0.414583
  H      -0.090601     -1.086331      0.356202
  H      -7.314487     -5.281691      6.163948
  H      -8.755714     -4.320981      5.737419
  H      -8.380671     -5.799952      4.832403
  H      -6.705446     -3.219277      4.908556
  H      -7.213813     -3.035345      2.498630
  H      -8.359704     -4.389030      2.612126
  H     -10.624365     -3.997984      3.354128
  H     -12.370876     -2.450104      4.181794
  H     -11.611511      1.090107      5.299356
  H     -12.813182      0.315153      4.261804
  H     -14.736767     -0.459211      5.321397
  H     -15.921562     -1.350109      7.316022
  H     -14.659076     -1.808271      9.415895
  H     -12.205606     -1.371461      9.498993
  H     -11.027235     -0.499072      7.497852
  H      -9.388033      0.586685      4.794010
  H      -7.638114     -0.966348      3.969924
  H      -4.259117     -6.102498      7.334102
  H      -2.679631     -6.908628      7.466405
  H      -3.134055     -5.669411      8.649810
  H      -3.225508     -3.940155      6.891806
  H      -0.932861     -3.518702      6.516254
  H      -1.232900     -4.097700      8.163367
  H      -0.628191     -6.628427      8.656570
  H       1.139936     -8.315100      8.318488
  H       3.473560     -8.304311      5.360480
  H       2.651084     -9.404222      6.480128
  H       3.721799    -10.025984      8.470796
  H       5.526019     -9.723185     10.150594
  H       7.031221     -7.740099     10.022322
  H       6.713574     -6.068103      8.199863
  H       4.902006     -6.368918      6.534830
  H       2.559154     -6.148003      4.886402
  H       0.788943     -4.452933      5.230655
  N      -4.144171     -2.624081      5.074469
  N      -3.978508     -1.664909      5.974914
  H      -4.833693     -1.271251      6.383719
  H      -3.279637     -0.941526      5.757088
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.773239771381
  N      -3.362782     -3.397498      2.243142
  C      -3.020098     -4.333765      1.171471
  C      -2.751473     -5.713488      1.750552
  N      -3.730314     -6.037642      2.816675
  C      -5.051894     -6.435765      2.274017
  C      -6.132682     -6.139998      3.304033
  N      -5.898084     -4.807716      3.861867
  Mo     -4.047316     -4.114477      3.977462
  N      -2.800985     -5.114247      5.233775
  C      -2.202971     -6.338874      4.710604
  C      -3.187973     -7.029698      3.775664
  H      -1.934586     -7.045249      5.512370
  H      -1.256447     -6.135548      4.172660
  H      -4.032873     -7.412474      4.364785
  H      -2.724148     -7.875650      3.233647
  H      -7.113959     -6.206928      2.801080
  H      -6.137282     -6.916541      4.094516
  H      -5.233377     -5.822698      1.379926
  H      -5.046976     -7.499879      1.972016
  H      -2.109803     -4.024992      0.629161
  H      -3.831308     -4.383302      0.416384
  H      -1.759710     -5.708269      2.219253
  H      -2.759821     -6.490542      0.963398
  C      -3.350657     -1.588284      0.491266
  C      -3.136463     -1.974647      1.957944
  C      -1.750966     -1.495259      2.496378
  C      -0.579349     -2.318288      2.044796
  C      -0.235448     -3.484768      2.743528
  C       0.799076     -4.308608      2.301624
  C       1.547860     -3.982603      1.163989
  C       2.713993     -4.843442      0.729734
  C       4.040781     -4.357329      1.281963
  C       5.044664     -3.885256      0.427723
  C       6.264945     -3.429892      0.935703
  C       6.499154     -3.442271      2.311566
  C       5.503571     -3.910657      3.174723
  C       4.286843     -4.360679      2.662923
  C       1.221528     -2.805925      0.475670
  C       0.171933     -1.992374      0.905152
  C      -7.923303     -4.931140      5.318845
  C      -7.088766     -4.098774      4.341585
  C      -7.939975     -3.558393      3.159358
  C      -9.014174     -2.607071      3.607301
  C     -10.358391     -2.999759      3.696799
  C     -11.335986     -2.127144      4.171525
  C     -11.004401     -0.825511      4.573512
  C     -12.068065      0.115545      5.098476
  C     -12.781075     -0.413645      6.325040
  C     -14.160038     -0.654964      6.312372
  C     -14.812582     -1.152667      7.444330
  C     -14.090082     -1.416112      8.608833
  C     -12.711617     -1.179780      8.632914
  C     -12.065015     -0.685904      7.500516
  C      -9.664680     -0.428743      4.482215
  C      -8.686258     -1.303497      4.006609
  C      -3.221060     -5.974234      7.538696
  C      -2.644421     -4.851975      6.663382
  C      -1.207472     -4.423287      7.092013
  C      -0.097146     -5.427920      6.933593
  C       0.043045     -6.524576      7.801131
  C       1.053686     -7.466908      7.616600
  C       1.970219     -7.348005      6.562036
  C       3.084617     -8.357544      6.384614
  C       4.192182     -8.184857      7.404228
  C       4.375743     -9.118186      8.431640
  C       5.379848     -8.944357      9.388383
  C       6.218378     -7.830272      9.327875
  C       6.045676     -6.892696      8.304697
  C       5.040682     -7.069168      7.353816
  C       1.851340     -6.242432      5.712888
  C       0.840691     -5.298521      5.900568
  H      -4.342237     -1.913393      0.144105
  H      -2.594161     -2.024872     -0.175932
  H      -3.295666     -0.494938      0.387540
  H      -3.878156     -1.417110      2.549724
  H      -1.614245     -0.439863      2.209099
  H      -1.814188     -1.540682      3.594668
  H      -0.809514     -3.757283      3.632107
  H       1.034729     -5.222637      2.853193
  H       2.773920     -4.864006     -0.368772
  H       2.539664     -5.878254      1.065471
  H       4.867536     -3.876081     -0.650682
  H       7.034398     -3.065213      0.252363
  H       7.451292     -3.088718      2.710934
  H       5.675605     -3.924112      4.252984
  H       3.511425     -4.712132      3.347529
  H       1.799560     -2.521839     -0.407558
  H      -0.067115     -1.083260      0.347377
  H      -7.293516     -5.290439      6.145618
  H      -8.738330     -4.325909      5.740129
  H      -8.378638     -5.804206      4.826594
  H      -6.708052     -3.219864      4.882803
  H      -7.244524     -3.050975      2.472328
  H      -8.392178     -4.402146      2.613518
  H     -10.638479     -4.010943      3.390439
  H     -12.374127     -2.461867      4.240651
  H     -11.598073      1.083761      5.334440
  H     -12.814742      0.311042      4.311888
  H     -14.729253     -0.449119      5.402349
  H     -15.888511     -1.335629      7.414148
  H     -14.596271     -1.805037      9.494098
  H     -12.138458     -1.383589      9.539577
  H     -10.985801     -0.515115      7.521380
  H      -9.386132      0.583388      4.787290
  H      -7.646277     -0.971993      3.942742
  H      -4.275798     -6.135859      7.272343
  H      -2.688881     -6.928185      7.415700
  H      -3.169582     -5.703562      8.604442
  H      -3.250954     -3.957664      6.864554
  H      -0.959340     -3.522165      6.510618
  H      -1.273277     -4.115782      8.150006
  H      -0.647657     -6.638969      8.639151
  H       1.141369     -8.307229      8.310377
  H       3.500316     -8.258100      5.369706
  H       2.677892     -9.376868      6.471100
  H       3.723810     -9.993937      8.481160
  H       5.507563     -9.683334     10.181855
  H       7.004393     -7.692023     10.072322
  H       6.698659     -6.019540      8.247540
  H       4.907139     -6.328291      6.561334
  H       2.562814     -6.118059      4.891749
  H       0.771193     -4.442051      5.227114
  N      -4.142872     -2.623836      5.030188
  N      -3.957348     -1.659192      5.924855
  H      -4.808594     -1.202470      6.268196
  H      -3.232493     -0.965827      5.695910
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.773406054846
  N      -3.371089     -3.424581      2.224944
  C      -3.028661     -4.365395      1.157682
  C      -2.763462     -5.743666      1.740814
  N      -3.742967     -6.063758      2.808325
  C      -5.064650     -6.462348      2.264038
  C      -6.145034     -6.163083      3.292463
  N      -5.906507     -4.831024      3.850511
  Mo     -4.054386     -4.143273      3.961078
  N      -2.822485     -5.144795      5.224649
  C      -2.218585     -6.367432      4.702606
  C      -3.200539     -7.058713      3.764853
  H      -1.949453     -7.071655      5.505780
  H      -1.271607     -6.159770      4.167435
  H      -4.045695     -7.444528      4.351550
  H      -2.735338     -7.901519      3.219361
  H      -7.126771     -6.226318      2.790010
  H      -6.152648     -6.938856      4.083669
  H      -5.244145     -5.851318      1.368246
  H      -5.058964     -7.527096      1.964497
  H      -2.117217     -4.060375      0.615086
  H      -3.838927     -4.415866      0.401431
  H      -1.771842     -5.740278      2.209509
  H      -2.774443     -6.523545      0.956527
  C      -3.343837     -1.620338      0.468521
  C      -3.141792     -2.003410      1.937683
  C      -1.761214     -1.519928      2.486243
  C      -0.581374     -2.331103      2.034499
  C      -0.227003     -3.496782      2.729142
  C       0.819785     -4.305792      2.288285
  C       1.570062     -3.965473      1.155916
  C       2.750388     -4.808365      0.724602
  C       4.066464     -4.305457      1.286812
  C       5.068040     -3.811678      0.442402
  C       6.277520     -3.340649      0.961662
  C       6.502782     -3.358672      2.338914
  C       5.509230     -3.848484      3.192335
  C       4.303341     -4.314225      2.669291
  C       1.232068     -2.790002      0.471066
  C       0.171199     -1.991179      0.899767
  C      -7.925710     -4.950280      5.316489
  C      -7.094261     -4.121421      4.333202
  C      -7.952337     -3.583213      3.154844
  C      -9.013440     -2.619594      3.608576
  C     -10.359601     -3.001094      3.715075
  C     -11.325336     -2.117686      4.194074
  C     -10.979349     -0.815818      4.582706
  C     -12.029474      0.137935      5.111950
  C     -12.740741     -0.380534      6.343862
  C     -14.123332     -0.599800      6.343147
  C     -14.773807     -1.087506      7.480546
  C     -14.045521     -1.363290      8.638514
  C     -12.663349     -1.149142      8.650643
  C     -12.018921     -0.664964      7.512897
  C      -9.637679     -0.430391      4.474279
  C      -8.671132     -1.315945      3.994885
  C      -3.260500     -6.019684      7.521397
  C      -2.682131     -4.889891      6.657336
  C      -1.250393     -4.457123      7.099666
  C      -0.133023     -5.453645      6.941451
  C       0.019717     -6.545954      7.812219
  C       1.038384     -7.479617      7.627890
  C       1.949617     -7.356588      6.569384
  C       3.073586     -8.355480      6.391333
  C       4.179399     -8.171824      7.410349
  C       4.368066     -9.097780      8.443473
  C       5.370945     -8.912270      9.399194
  C       6.203112     -7.793844      9.331957
  C       6.025316     -6.863609      8.303114
  C       5.021552     -7.051715      7.353284
  C       1.817330     -6.255808      5.716055
  C       0.799685     -5.319880      5.904301
  H      -4.330014     -1.951576      0.112256
  H      -2.578121     -2.053261     -0.190480
  H      -3.293975     -0.526945      0.363327
  H      -3.888529     -1.444273      2.521986
  H      -1.629219     -0.461841      2.206914
  H      -1.829990     -1.572831      3.583732
  H      -0.800344     -3.779913      3.614913
  H       1.064997     -5.218763      2.837512
  H       2.816262     -4.824948     -0.373588
  H       2.589095     -5.846687      1.055969
  H       4.897852     -3.798068     -0.637025
  H       7.045596     -2.959291      0.286006
  H       7.446550     -2.992879      2.746918
  H       5.674366     -3.866372      4.271594
  H       3.528629     -4.682240      3.345711
  H       1.810980     -2.494309     -0.407708
  H      -0.075472     -1.081721      0.345966
  H      -7.292072     -5.314748      6.137961
  H      -8.733089     -4.340046      5.744985
  H      -8.391098     -5.819292      4.826446
  H      -6.711321     -3.240790      4.870088
  H      -7.260444     -3.086392      2.456723
  H      -8.419641     -4.425665      2.619945
  H     -10.650628     -4.012176      3.418911
  H     -12.365003     -2.444119      4.277439
  H     -11.546989      1.101129      5.343352
  H     -12.778165      0.340925      4.329188
  H     -14.697269     -0.384500      5.438329
  H     -15.852706     -1.253185      7.459574
  H     -14.550128     -1.744625      9.527916
  H     -12.085610     -1.362730      9.552075
  H     -10.936969     -0.511947      7.524162
  H      -9.348370      0.581936      4.768436
  H      -7.629225     -0.993443      3.918138
  H      -4.310767     -6.188937      7.242615
  H      -2.718242     -6.968261      7.401545
  H      -3.223573     -5.752495      8.588553
  H      -3.293638     -3.998678      6.857393
  H      -1.003562     -3.550785      6.525823
  H      -1.325145     -4.156380      8.158972
  H      -0.667103     -6.663235      8.652982
  H       1.136370     -8.316156      8.324767
  H       3.487848     -8.250082      5.376471
  H       2.677411     -9.379150      6.475663
  H       3.721457     -9.977114      8.498111
  H       5.502747     -9.645648     10.197114
  H       6.988197     -7.646608     10.075591
  H       6.673417     -5.987245      8.240642
  H       4.883929     -6.316827      6.555940
  H       2.524807     -6.128590      4.892035
  H       0.719359     -4.466765      5.227703
  N      -4.148705     -2.646165      5.007037
  N      -3.938093     -1.681760      5.897231
  H      -4.770753     -1.188516      6.233159
  H      -3.166771     -1.030832      5.696582
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.773647958389
  N      -3.373269     -3.425738      2.171058
  C      -3.032516     -4.375130      1.111897
  C      -2.767483     -5.749244      1.705145
  N      -3.745534     -6.062468      2.776560
  C      -5.067821     -6.464877      2.235130
  C      -6.144976     -6.159297      3.264183
  N      -5.901386     -4.825708      3.817463
  Mo     -4.050189     -4.137767      3.915217
  N      -2.830469     -5.135600      5.187693
  C      -2.221024     -6.358498      4.671415
  C      -3.200649     -7.055371      3.734559
  H      -1.949058     -7.057148      5.478282
  H      -1.274662     -6.149610      4.136256
  H      -4.044246     -7.443006      4.322303
  H      -2.734325     -7.897251      3.188870
  H      -7.129161     -6.222019      2.766509
  H      -6.151426     -6.932059      4.058463
  H      -5.248633     -5.859311      1.335869
  H      -5.061794     -7.531131      1.941558
  H      -2.121454     -4.075369      0.565606
  H      -3.842884     -4.431660      0.355870
  H      -1.774910     -5.744049      2.172115
  H      -2.780599     -6.535204      0.926966
  C      -3.323190     -1.633877      0.402864
  C      -3.138015     -2.007615      1.876612
  C      -1.761172     -1.523945      2.434618
  C      -0.579151     -2.339490      1.996917
  C      -0.234415     -3.503364      2.699326
  C       0.817680     -4.314245      2.274813
  C       1.582847     -3.977321      1.151437
  C       2.771270     -4.818728      0.740241
  C       4.075555     -4.316909      1.330862
  C       5.091742     -3.813606      0.510042
  C       6.289446     -3.343384      1.056603
  C       6.487952     -3.371708      2.437761
  C       5.479584     -3.871032      3.267893
  C       4.285573     -4.335864      2.717656
  C       1.252653     -2.804988      0.457457
  C       0.186909     -2.004246      0.869997
  C      -7.898639     -4.947792      5.312604
  C      -7.083204     -4.118647      4.315861
  C      -7.960547     -3.585742      3.149882
  C      -9.016776     -2.624077      3.619804
  C     -10.359882     -3.009068      3.748603
  C     -11.320017     -2.127976      4.242886
  C     -10.971388     -0.824659      4.624164
  C     -12.015041      0.126487      5.170479
  C     -12.713740     -0.399603      6.406296
  C     -14.098189     -0.605594      6.423347
  C     -14.736678     -1.100257      7.564513
  C     -13.994273     -1.396744      8.708287
  C     -12.610065     -1.196086      8.702590
  C     -11.977648     -0.704765      7.561166
  C      -9.632889     -0.435582      4.492707
  C      -8.671878     -1.319005      3.998598
  C      -3.285997     -6.011072      7.481629
  C      -2.707062     -4.878623      6.621964
  C      -1.281215     -4.439041      7.077569
  C      -0.160196     -5.432387      6.927834
  C      -0.008664     -6.520142      7.804213
  C       1.010320     -7.454712      7.626304
  C       1.923789     -7.336147      6.569393
  C       3.048579     -8.335296      6.397554
  C       4.149057     -8.149529      7.421696
  C       4.324013     -9.065354      8.466128
  C       5.321444     -8.876213      9.426729
  C       6.161960     -7.764449      9.353118
  C       5.998127     -6.844460      8.312906
  C       4.999671     -7.036100      7.358160
  C       1.793420     -6.239009      5.711027
  C       0.774954     -5.302637      5.892223
  H      -4.305430     -1.966852      0.037662
  H      -2.550107     -2.071273     -0.244426
  H      -3.271512     -0.541291      0.290669
  H      -3.888536     -1.440981      2.449095
  H      -1.624459     -0.466934      2.153628
  H      -1.839815     -1.572771      3.531488
  H      -0.818429     -3.782952      3.579052
  H       1.054876     -5.225672      2.830097
  H       2.858279     -4.832102     -0.356406
  H       2.604226     -5.858423      1.064537
  H       4.942470     -3.791945     -0.572302
  H       7.069410     -2.954576      0.399121
  H       7.422566     -3.006602      2.866830
  H       5.623784     -3.896886      4.349998
  H       3.498622     -4.710949      3.375375
  H       1.842186     -2.512736     -0.415372
  H      -0.052505     -1.096514      0.310262
  H      -7.251682     -5.314541      6.122546
  H      -8.697170     -4.336587      5.755811
  H      -8.374562     -5.814872      4.829262
  H      -6.695538     -3.235452      4.845218
  H      -7.281600     -3.087650      2.440035
  H      -8.434776     -4.429475      2.623282
  H     -10.652765     -4.021485      3.459043
  H     -12.356877     -2.457747      4.345218
  H     -11.529218      1.087796      5.403113
  H     -12.771352      0.336223      4.396872
  H     -14.683225     -0.374461      5.529633
  H     -15.817291     -1.255410      7.557389
  H     -14.489522     -1.783799      9.600435
  H     -12.021299     -1.426101      9.592728
  H     -10.894159     -0.563082      7.557679
  H      -9.341722      0.578193      4.779967
  H      -7.632437     -0.993323      3.903867
  H      -4.331958     -6.190046      7.192914
  H      -2.733863     -6.954983      7.370340
  H      -3.262437     -5.740969      8.548338
  H      -3.325664     -3.990492      6.814830
  H      -1.033061     -3.531271      6.506545
  H      -1.365865     -4.139526      8.136440
  H      -0.698410     -6.634352      8.643010
  H       1.106412     -8.288300      8.326897
  H       3.467674     -8.230203      5.384702
  H       2.652530     -9.359142      6.479660
  H       3.670825     -9.939433      8.525868
  H       5.442556     -9.601712     10.233450
  H       6.942956     -7.614683     10.100488
  H       6.653008     -5.973578      8.245308
  H       4.872811     -6.309413      6.551548
  H       2.502781     -6.115868      4.888264
  H       0.696245     -4.452489      5.211534
  N      -4.141387     -2.628024      4.948207
  N      -3.887045     -1.664422      5.827180
  H      -4.693705     -1.122043      6.149551
  H      -3.066943     -1.069701      5.643097
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.774156467271
  N      -3.368429     -3.430624      2.104918
  C      -3.024045     -4.387650      1.055777
  C      -2.761874     -5.758670      1.659812
  N      -3.744604     -6.068026      2.728658
  C      -5.064569     -6.473480      2.183211
  C      -6.142437     -6.163405      3.209661
  N      -5.892857     -4.831436      3.764303
  Mo     -4.045662     -4.139347      3.855435
  N      -2.851804     -5.136759      5.142847
  C      -2.232056     -6.358648      4.634964
  C      -3.202233     -7.060406      3.689812
  H      -1.961526     -7.052885      5.445986
  H      -1.282929     -6.147623      4.106488
  H      -4.046844     -7.453447      4.272567
  H      -2.730477     -7.899443      3.144839
  H      -7.127824     -6.222264      2.713984
  H      -6.151597     -6.936510      4.003922
  H      -5.242783     -5.871543      1.280851
  H      -5.057749     -7.540323      1.892792
  H      -2.110183     -4.093550      0.510703
  H      -3.829294     -4.451325      0.294345
  H      -1.770698     -5.752252      2.130579
  H      -2.771728     -6.549599      0.886503
  C      -3.284369     -1.647708      0.328932
  C      -3.127084     -2.014745      1.807743
  C      -1.757199     -1.530873      2.382637
  C      -0.571125     -2.347346      1.958146
  C      -0.234563     -3.511211      2.665039
  C       0.824799     -4.320767      2.255985
  C       1.603951     -3.982838      1.142239
  C       2.801657     -4.818906      0.747816
  C       4.093089     -4.317896      1.368238
  C       5.121495     -3.799747      0.572521
  C       6.306526     -3.330499      1.146996
  C       6.479740     -3.374481      2.531121
  C       5.458782     -3.888404      3.336600
  C       4.277669     -4.352095      2.758480
  C       1.278870     -2.813241      0.441645
  C       0.207605     -2.012747      0.840187
  C      -7.857997     -4.963167      5.301303
  C      -7.065635     -4.129408      4.289596
  C      -7.967787     -3.598057      3.143040
  C      -9.015409     -2.637715      3.635678
  C     -10.354670     -3.023392      3.796518
  C     -11.303442     -2.142258      4.312385
  C     -10.947453     -0.837551      4.682288
  C     -11.978868      0.113298      5.251637
  C     -12.661979     -0.420448      6.492915
  C     -14.049972     -0.595578      6.537878
  C     -14.673780     -1.095991      7.684739
  C     -13.912751     -1.429526      8.805865
  C     -12.524772     -1.259935      8.772111
  C     -11.907078     -0.762641      7.625184
  C      -9.613000     -0.447466      4.517601
  C      -8.663109     -1.331476      4.003257
  C      -3.337388     -6.011828      7.431736
  C      -2.758685     -4.874517      6.579342
  C      -1.344704     -4.419656      7.056958
  C      -0.217210     -5.406948      6.919734
  C      -0.065487     -6.485363      7.807338
  C       0.953829     -7.421589      7.640029
  C       1.868006     -7.313033      6.582901
  C       2.994161     -8.312415      6.421343
  C       4.090526     -8.115756      7.447775
  C       4.248223     -9.008063      8.514968
  C       5.240422     -8.805959      9.478276
  C       6.093077     -7.704965      9.384528
  C       5.946969     -6.808689      8.321256
  C       4.953557     -7.013093      7.363744
  C       1.738086     -6.224199      5.713928
  C       0.718917     -5.286306      5.883818
  H      -4.260160     -1.980640     -0.053150
  H      -2.499817     -2.089070     -0.301534
  H      -3.229007     -0.555819      0.211896
  H      -3.885429     -1.440930      2.363048
  H      -1.616896     -0.473155      2.106342
  H      -1.848346     -1.580622      3.478351
  H      -0.829783     -3.790578      3.537184
  H       1.053159     -5.232670      2.814141
  H       2.909656     -4.824108     -0.346889
  H       2.631380     -5.861976      1.059746
  H       4.992167     -3.766250     -0.512061
  H       7.096648     -2.930258      0.508832
  H       7.404559     -3.010283      2.981604
  H       5.583043     -3.926154      4.420872
  H       3.479781     -4.737456      3.395952
  H       1.877111     -2.522461     -0.425765
  H      -0.026945     -1.106509      0.276021
  H      -7.192391     -5.334904      6.093721
  H      -8.644971     -4.353428      5.766437
  H      -8.347108     -5.826670      4.824685
  H      -6.669937     -3.245765      4.812134
  H      -7.305047     -3.096232      2.420474
  H      -8.449827     -4.441338      2.623033
  H     -10.653422     -4.036907      3.517028
  H     -12.336838     -2.473324      4.441622
  H     -11.485696      1.070851      5.485030
  H     -12.744958      0.334721      4.490961
  H     -14.649534     -0.335642      5.661876
  H     -15.757501     -1.226923      7.699475
  H     -14.396524     -1.821450      9.702156
  H     -11.921555     -1.519276      9.644295
  H     -10.820986     -0.646059      7.598223
  H      -9.315743      0.567447      4.794476
  H      -7.626950     -1.003868      3.882516
  H      -4.376006     -6.207475      7.127617
  H      -2.769608     -6.948000      7.334637
  H      -3.335349     -5.736976      8.497414
  H      -3.392376     -3.993832      6.757653
  H      -1.096631     -3.509435      6.489755
  H      -1.445053     -4.122320      8.115006
  H      -0.756703     -6.591835      8.645955
  H       1.049053     -8.247922      8.349227
  H       3.416625     -8.213862      5.409319
  H       2.599481     -9.336332      6.508143
  H       3.585324     -9.873529      8.590549
  H       5.348135     -9.513247     10.302852
  H       6.870227     -7.545656     10.133899
  H       6.611745     -5.946769      8.237719
  H       4.840424     -6.305269      6.538471
  H       2.448393     -6.110047      4.891188
  H       0.642174     -4.442782      5.194250
  N      -4.147386     -2.613777      4.872056
  N      -3.820628     -1.654244      5.727468
  H      -4.584623     -1.043933      6.028778
  H      -2.943552     -1.142642      5.552254
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.774951137912
  N      -3.359702     -3.435375      2.040338
  C      -3.009314     -4.397024      0.999826
  C      -2.752198     -5.767815      1.610323
  N      -3.743401     -6.078660      2.670553
  C      -5.059615     -6.483310      2.118083
  C      -6.139601     -6.172271      3.142562
  N      -5.883558     -4.845624      3.704354
  Mo     -4.042966     -4.145197      3.794866
  N      -2.879249     -5.147769      5.094537
  C      -2.249423     -6.367404      4.593547
  C      -3.207321     -7.071346      3.635048
  H      -1.984117     -7.061000      5.406849
  H      -1.295528     -6.153928      4.075607
  H      -4.054785     -7.470836      4.209182
  H      -2.727874     -7.907104      3.092157
  H      -7.125540     -6.224151      2.647436
  H      -6.153161     -6.949196      3.933386
  H      -5.233170     -5.880678      1.215145
  H      -5.054052     -7.549485      1.825953
  H      -2.090430     -4.108215      0.459914
  H      -3.806450     -4.466046      0.229890
  H      -1.764539     -5.761503      2.089122
  H      -2.754376     -6.559883      0.837884
  C      -3.246855     -1.658351      0.260617
  C      -3.116617     -2.020469      1.743636
  C      -1.755707     -1.532682      2.335841
  C      -0.564365     -2.348508      1.926172
  C      -0.235503     -3.510884      2.639364
  C       0.829736     -4.320599      2.246757
  C       1.621349     -3.984386      1.140949
  C       2.825889     -4.817533      0.762138
  C       4.105961     -4.322550      1.411764
  C       5.146389     -3.792837      0.639963
  C       6.321107     -3.329730      1.240003
  C       6.471886     -3.391564      2.625959
  C       5.438685     -3.917133      3.407950
  C       4.268103     -4.374444      2.804291
  C       1.301724     -2.818571      0.432325
  C       0.225565     -2.017072      0.815828
  C      -7.810804     -4.991114      5.288720
  C      -7.046108     -4.149859      4.262426
  C      -7.974712     -3.618853      3.138287
  C      -9.013391     -2.660621      3.653818
  C     -10.346977     -3.047100      3.852812
  C     -11.282494     -2.164239      4.389451
  C     -10.919315     -0.856514      4.741588
  C     -11.937649      0.096063      5.330653
  C     -12.602696     -0.437606      6.581795
  C     -13.993371     -0.573526      6.661778
  C     -14.600685     -1.070424      7.819020
  C     -13.820051     -1.439668      8.915112
  C     -12.429152     -1.309500      8.846124
  C     -11.827983     -0.815675      7.689059
  C      -9.590511     -0.465636      4.538673
  C      -8.653536     -1.351921      4.004705
  C      -3.395249     -6.030695      7.373349
  C      -2.820541     -4.882986      6.533678
  C      -1.423403     -4.405934      7.038642
  C      -0.284156     -5.380652      6.910254
  C      -0.131664     -6.455916      7.801368
  C       0.892658     -7.388090      7.642272
  C       1.812182     -7.277050      6.590340
  C       2.944649     -8.270447      6.436619
  C       4.032429     -8.063835      7.470276
  C       4.168350     -8.934644      8.557853
  C       5.149932     -8.720767      9.529263
  C       6.013766     -7.629708      9.423216
  C       5.890013     -6.755303      8.339155
  C       4.907000     -6.971310      7.373403
  C       1.682355     -6.189964      5.719351
  C       0.657622     -5.256434      5.880151
  H      -4.215649     -1.991712     -0.138393
  H      -2.451212     -2.102199     -0.353658
  H      -3.188939     -0.566964      0.140371
  H      -3.884826     -1.442897      2.281809
  H      -1.614442     -0.474211      2.063172
  H      -1.858796     -1.581687      3.430566
  H      -0.841633     -3.787533      3.504703
  H       1.048670     -5.231546      2.809940
  H       2.954818     -4.811874     -0.330161
  H       2.650234     -5.864180      1.058932
  H       5.034929     -3.745865     -0.446026
  H       7.121007     -2.920330      0.620212
  H       7.388779     -3.032375      3.096058
  H       5.545253     -3.968736      4.493495
  H       3.459914     -4.768272      3.422702
  H       1.907767     -2.531568     -0.430879
  H      -0.004529     -1.113835      0.245247
  H      -7.124286     -5.365636      6.061741
  H      -8.587285     -4.386015      5.776843
  H      -8.310428     -5.852760      4.819764
  H      -6.640308     -3.267322      4.778534
  H      -7.329221     -3.111635      2.403847
  H      -8.462022     -4.462116      2.623439
  H     -10.652026     -4.062645      3.588084
  H     -12.311349     -2.496053      4.548825
  H     -11.437886      1.051967      5.557435
  H     -12.715122      0.324060      4.583543
  H     -14.608061     -0.285840      5.805225
  H     -15.686856     -1.171025      7.861117
  H     -14.290908     -1.829231      9.819204
  H     -11.810788     -1.597263      9.698464
  H     -10.740227     -0.730179      7.633008
  H      -9.286523      0.551110      4.800919
  H      -7.621978     -1.022255      3.854373
  H      -4.424588     -6.246308      7.051771
  H      -2.808843     -6.956385      7.288401
  H      -3.417603     -5.754973      8.438437
  H      -3.475567     -4.015003      6.696774
  H      -1.180056     -3.488800      6.480736
  H      -1.542947     -4.117685      8.097019
  H      -0.827102     -6.563723      8.636209
  H       0.987202     -8.211914      8.354332
  H       3.373491     -8.171559      5.427479
  H       2.555216     -9.296370      6.522123
  H       3.496560     -9.792238      8.642906
  H       5.240930     -9.411434     10.369709
  H       6.782829     -7.461695     10.178895
  H       6.564087     -5.901756      8.245776
  H       4.811362     -6.281079      6.531252
  H       2.397467     -6.074913      4.901306
  H       0.584349     -4.414279      5.188565
  N      -4.165912     -2.605428      4.796097
  N      -3.728197     -1.661473      5.615774
  H      -4.426135     -0.974368      5.908079
  H      -2.800061     -1.252933      5.426473
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.775755110948
  N      -3.329746     -3.419980      2.017806
  C      -2.968609     -4.382541      0.983817
  C      -2.718888     -5.756285      1.595946
  N      -3.726803     -6.075733      2.635765
  C      -5.034749     -6.474375      2.066584
  C      -6.124221     -6.167716      3.084356
  N      -5.867571     -4.850078      3.661005
  Mo     -4.037028     -4.134866      3.768587
  N      -2.907338     -5.144803      5.080901
  C      -2.268265     -6.363546      4.589516
  C      -3.206784     -7.067348      3.609230
  H      -2.017322     -7.060672      5.404525
  H      -1.304954     -6.149758      4.090276
  H      -4.062435     -7.471777      4.167526
  H      -2.714452     -7.901813      3.076011
  H      -7.106753     -6.211375      2.582085
  H      -6.146826     -6.952476      3.867493
  H      -5.197382     -5.865185      1.165837
  H      -5.031745     -7.538288      1.766418
  H      -2.041068     -4.097780      0.456180
  H      -3.752543     -4.454319      0.200401
  H      -1.739247     -5.749542      2.091651
  H      -2.703368     -6.544127      0.818999
  C      -3.206211     -1.645689      0.237569
  C      -3.085965     -2.005316      1.722724
  C      -1.725143     -1.516571      2.314247
  C      -0.536714     -2.339924      1.911607
  C      -0.210434     -3.495263      2.637979
  C       0.851912     -4.313499      2.255703
  C       1.642130     -3.993051      1.143658
  C       2.843499     -4.833115      0.770275
  C       4.126340     -4.342621      1.419303
  C       5.166676     -3.818091      0.643784
  C       6.345217     -3.359096      1.239616
  C       6.500410     -3.420030      2.625079
  C       5.467489     -3.940646      3.410942
  C       4.293249     -4.393673      2.811340
  C       1.324005     -2.836066      0.420917
  C       0.251498     -2.025049      0.795888
  C      -7.765485     -5.019728      5.278897
  C      -7.025380     -4.164014      4.247835
  C      -7.972331     -3.631265      3.141154
  C      -9.012334     -2.683631      3.672458
  C     -10.339227     -3.078267      3.896832
  C     -11.270901     -2.198904      4.445764
  C     -10.911254     -0.886948      4.786189
  C     -11.928583      0.061507      5.382897
  C     -12.585425     -0.471639      6.638903
  C     -13.977525     -0.575418      6.739517
  C     -14.578518     -1.066414      7.902712
  C     -13.789861     -1.461388      8.983966
  C     -12.397418     -1.363660      8.894102
  C     -11.802566     -0.876048      7.731177
  C      -9.588482     -0.488519      4.559996
  C      -8.655183     -1.371452      4.013412
  C      -3.454359     -6.023611      7.352819
  C      -2.877688     -4.871762      6.521397
  C      -1.494111     -4.380004      7.047726
  C      -0.349953     -5.349365      6.921467
  C      -0.198753     -6.423482      7.814339
  C       0.823630     -7.358168      7.656799
  C       1.742436     -7.250464      6.603832
  C       2.872586     -8.246455      6.449760
  C       3.965327     -8.032459      7.477191
  C       4.085296     -8.877296      8.586891
  C       5.068773     -8.654490      9.554304
  C       5.950560     -7.580781      9.421810
  C       5.843449     -6.733060      8.314946
  C       4.858352     -6.957745      7.353103
  C       1.614260     -6.163711      5.732378
  C       0.591687     -5.227238      5.891662
  H      -4.174437     -1.974686     -0.166565
  H      -2.409619     -2.095279     -0.371034
  H      -3.142439     -0.554802      0.115226
  H      -3.857409     -1.424406      2.253020
  H      -1.581881     -0.459662      2.036537
  H      -1.825753     -1.556423      3.409120
  H      -0.817380     -3.757375      3.507237
  H       1.065491     -5.218145      2.830787
  H       2.974822     -4.828766     -0.321713
  H       2.663268     -5.879114      1.066774
  H       5.052122     -3.772010     -0.441925
  H       7.144767     -2.953519      0.616828
  H       7.420338     -3.064193      3.091776
  H       5.577341     -3.991600      4.496191
  H       3.485384     -4.783583      3.432470
  H       1.928253     -2.563408     -0.448214
  H       0.022935     -1.128908      0.213752
  H      -7.062210     -5.392180      6.037785
  H      -8.540778     -4.426486      5.783447
  H      -8.263495     -5.883529      4.812090
  H      -6.613691     -3.284607      4.763766
  H      -7.338833     -3.110819      2.405343
  H      -8.452677     -4.475166      2.620865
  H     -10.643129     -4.096694      3.641827
  H     -12.295075     -2.536297      4.622805
  H     -11.431849      1.020432      5.604538
  H     -12.711793      0.287715      4.641101
  H     -14.598051     -0.268140      5.894056
  H     -15.665943     -1.142618      7.960808
  H     -14.255664     -1.846592      9.892563
  H     -11.772955     -1.672256      9.734641
  H     -10.714226     -0.815303      7.657683
  H      -9.284916      0.530565      4.813496
  H      -7.628802     -1.034311      3.845398
  H      -4.476591     -6.251502      7.017177
  H      -2.858451     -6.944174      7.280594
  H      -3.495895     -5.744226      8.416303
  H      -3.548944     -4.012919      6.666390
  H      -1.252843     -3.458075      6.497233
  H      -1.625838     -4.100195      8.106649
  H      -0.893488     -6.528282      8.650113
  H       0.916291     -8.180502      8.370784
  H       3.297199     -8.156323      5.438169
  H       2.481526     -9.270806      6.545406
  H       3.399433     -9.721393      8.692226
  H       5.147602     -9.324933     10.412198
  H       6.721201     -7.406170     10.174388
  H       6.532073     -5.893786      8.200676
  H       4.776235     -6.288963      6.492420
  H       2.329302     -6.052080      4.913951
  H       0.523707     -4.385936      5.198622
  N      -4.210606     -2.585732      4.757875
  N      -3.634233     -1.670988      5.523044
  H      -4.244206     -0.905640      5.813704
  H      -2.670037     -1.381244      5.295718
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.776390595357
  N      -3.311381     -3.393275      2.080238
  C      -2.947801     -4.340100      1.031524
  C      -2.700021     -5.723954      1.621461
  N      -3.715005     -6.061862      2.645882
  C      -5.018551     -6.448814      2.064447
  C      -6.118117     -6.157728      3.078634
  N      -5.871164     -4.849136      3.675385
  Mo     -4.043640     -4.128333      3.811968
  N      -2.910994     -5.148500      5.114264
  C      -2.273915     -6.364721      4.613444
  C      -3.204712     -7.057646      3.618502
  H      -2.034504     -7.074933      5.420912
  H      -1.305139     -6.149476      4.125502
  H      -4.066331     -7.464694      4.165585
  H      -2.705593     -7.890768      3.088853
  H      -7.094663     -6.196587      2.564468
  H      -6.147183     -6.954010      3.849731
  H      -5.174305     -5.824441      1.172960
  H      -5.017569     -7.508029      1.746996
  H      -2.017344     -4.048163      0.513196
  H      -3.728222     -4.398725      0.243983
  H      -1.724835     -5.722254      2.125605
  H      -2.673875     -6.496227      0.829072
  C      -3.221754     -1.599119      0.319343
  C      -3.068706     -1.974997      1.797919
  C      -1.692745     -1.496337      2.363220
  C      -0.517299     -2.329712      1.943219
  C      -0.191965     -3.486539      2.667574
  C       0.852844     -4.319290      2.269842
  C       1.628831     -4.010766      1.144506
  C       2.811048     -4.869254      0.752054
  C       4.113758     -4.394331      1.371353
  C       5.145702     -3.892701      0.569454
  C       6.343903     -3.447698      1.136100
  C       6.527633     -3.500049      2.518511
  C       5.503470     -3.998081      3.330354
  C       4.309535     -4.437363      2.759883
  C       1.315641     -2.849372      0.426354
  C       0.257957     -2.025041      0.815495
  C      -7.789706     -5.038963      5.266767
  C      -7.038607     -4.169285      4.256595
  C      -7.969197     -3.621918      3.142780
  C      -9.017377     -2.680366      3.666901
  C     -10.347196     -3.076182      3.871613
  C     -11.286145     -2.199100      4.411902
  C     -10.931028     -0.889182      4.765083
  C     -11.957934      0.056879      5.348834
  C     -12.627508     -0.472733      6.599788
  C     -14.020521     -0.582078      6.682628
  C     -14.634964     -1.067516      7.841199
  C     -13.859052     -1.450843      8.935860
  C     -12.465869     -1.347635      8.863731
  C     -11.857546     -0.865836      7.705306
  C      -9.604668     -0.490326      4.561103
  C      -8.664321     -1.370527      4.021767
  C      -3.443240     -6.040630      7.382853
  C      -2.868695     -4.883675      6.556745
  C      -1.483394     -4.393611      7.079006
  C      -0.334759     -5.356741      6.938091
  C      -0.179872     -6.445617      7.812684
  C       0.851081     -7.369068      7.644397
  C       1.775457     -7.235107      6.598879
  C       2.914180     -8.219625      6.434864
  C       4.003463     -8.010474      7.467541
  C       4.131059     -8.873464      8.562508
  C       5.110891     -8.657196      9.535265
  C       5.981245     -7.571837      9.422814
  C       5.866339     -6.706002      8.330686
  C       4.884878     -6.924180      7.363569
  C       1.643530     -6.133742      5.746595
  C       0.612095     -5.208684      5.916733
  H      -4.201610     -1.917551     -0.065107
  H      -2.443244     -2.048380     -0.312581
  H      -3.153522     -0.507304      0.207178
  H      -3.827574     -1.399688      2.351294
  H      -1.547441     -0.441228      2.079558
  H      -1.770480     -1.531051      3.459956
  H      -0.789320     -3.738854      3.546422
  H       1.064935     -5.224374      2.844822
  H       2.920956     -4.871275     -0.342495
  H       2.622240     -5.910976      1.057844
  H       5.008726     -3.853203     -0.513991
  H       7.136249     -3.059728      0.493069
  H       7.462754     -3.155064      2.962766
  H       5.635826     -4.042526      4.413368
  H       3.509527     -4.810887      3.402038
  H       1.911165     -2.584790     -0.451308
  H       0.031954     -1.126797      0.235589
  H      -7.096120     -5.410279      6.035192
  H      -8.579900     -4.457154      5.761878
  H      -8.270063     -5.904700      4.785197
  H      -6.632044     -3.297520      4.788791
  H      -7.323099     -3.092128      2.424764
  H      -8.438024     -4.460555      2.603513
  H     -10.648803     -4.092586      3.605647
  H     -12.313547     -2.536256      4.570407
  H     -11.467796      1.018846      5.571967
  H     -12.734463      0.276559      4.597992
  H     -14.630736     -0.283869      5.826421
  H     -15.722783     -1.148259      7.885448
  H     -14.335221     -1.831398      9.841128
  H     -11.851362     -1.647176      9.714928
  H     -10.768563     -0.799527      7.646342
  H      -9.303149      0.526399      4.826367
  H      -7.635228     -1.033121      3.871793
  H      -4.468034     -6.262334      7.050751
  H      -2.852142     -6.963386      7.299484
  H      -3.477820     -5.769167      8.448749
  H      -3.540440     -4.026923      6.710074
  H      -1.247987     -3.465653      6.536282
  H      -1.610443     -4.124573      8.141185
  H      -0.876889     -6.569944      8.643934
  H       0.946645     -8.202848      8.344690
  H       3.340576     -8.114750      5.425406
  H       2.530334     -9.247770      6.519128
  H       3.454263     -9.726775      8.651791
  H       5.195942     -9.341693     10.381479
  H       6.748872     -7.401981     10.179659
  H       6.545924     -5.857311      8.232242
  H       4.796920     -6.241207      6.514696
  H       2.363243     -5.999994      4.935034
  H       0.543495     -4.355158      5.239194
  N      -4.264848     -2.593464      4.816412
  N      -3.683190     -1.670172      5.570834
  H      -4.294018     -0.906049      5.862943
  H      -2.730209     -1.368159      5.320853
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.777493148772
  N      -3.295271     -3.358305      2.146610
  C      -2.935384     -4.295581      1.082925
  C      -2.692889     -5.688581      1.649655
  N      -3.712179     -6.038840      2.663237
  C      -5.015601     -6.408854      2.071779
  C      -6.127160     -6.124237      3.076591
  N      -5.894121     -4.820057      3.689987
  Mo     -4.061755     -4.109259      3.853170
  N      -2.918805     -5.130766      5.146828
  C      -2.281850     -6.345380      4.636416
  C      -3.209121     -7.033956      3.637714
  H      -2.049634     -7.063010      5.439171
  H      -1.311124     -6.122888      4.155298
  H      -4.077044     -7.437948      4.177228
  H      -2.702336     -7.868693      3.116742
  H      -7.094233     -6.158048      2.544296
  H      -6.168179     -6.926745      3.839820
  H      -5.160406     -5.772099      1.187708
  H      -5.020760     -7.465418      1.743069
  H      -2.003368     -3.999281      0.570628
  H      -3.718354     -4.334201      0.297888
  H      -1.721209     -5.692415      2.159457
  H      -2.660929     -6.445473      0.842707
  C      -3.247177     -1.549763      0.398205
  C      -3.041408     -1.941603      1.866796
  C      -1.643660     -1.480067      2.393198
  C      -0.483736     -2.326013      1.953877
  C      -0.153759     -3.481543      2.677656
  C       0.878102     -4.323099      2.265004
  C       1.638282     -4.024928      1.126560
  C       2.805976     -4.897309      0.719579
  C       4.123224     -4.430091      1.309541
  C       5.145796     -3.945801      0.484416
  C       6.357705     -3.505918      1.025362
  C       6.564462     -3.545879      2.405201
  C       5.549967     -4.026756      3.239409
  C       4.342152     -4.461691      2.694651
  C       1.323808     -2.861763      0.410460
  C       0.277243     -2.029864      0.813110
  C      -7.842333     -5.032816      5.240703
  C      -7.079818     -4.151016      4.250472
  C      -7.996734     -3.601596      3.124403
  C      -9.052349     -2.665794      3.641797
  C     -10.380926     -3.072426      3.836381
  C     -11.330463     -2.203675      4.371969
  C     -10.986648     -0.892583      4.731609
  C     -12.023194      0.044416      5.312763
  C     -12.686971     -0.484326      6.566868
  C     -14.078780     -0.612634      6.648110
  C     -14.688981     -1.097531      7.809129
  C     -13.910085     -1.462341      8.908240
  C     -12.518225     -1.340922      8.837531
  C     -11.914265     -0.858955      7.676788
  C      -9.661640     -0.483406      4.538621
  C      -8.710843     -1.354370      4.002830
  C      -3.434457     -6.034307      7.415893
  C      -2.846543     -4.881661      6.591573
  C      -1.447004     -4.420953      7.097485
  C      -0.305906     -5.393824      6.954694
  C      -0.152009     -6.485668      7.826152
  C       0.884334     -7.403547      7.660025
  C       1.814009     -7.262825      6.619304
  C       2.958881     -8.241481      6.460296
  C       4.048287     -8.025253      7.491226
  C       4.186184     -8.890303      8.583880
  C       5.168026     -8.669600      9.553906
  C       6.029668     -7.577074      9.441340
  C       5.903553     -6.708940      8.352188
  C       4.920617     -6.931969      7.387722
  C       1.680176     -6.161396      5.767259
  C       0.643609     -5.242028      5.936347
  H      -4.243629     -1.857670      0.049199
  H      -2.497464     -2.000218     -0.267460
  H      -3.174052     -0.457339      0.294634
  H      -3.774870     -1.369091      2.455257
  H      -1.493219     -0.429264      2.096082
  H      -1.691565     -1.505022      3.492840
  H      -0.739370     -3.727544      3.566244
  H       1.099252     -5.224647      2.842489
  H       2.895519     -4.909359     -0.377076
  H       2.613031     -5.933189      1.041345
  H       4.990329     -3.915084     -0.596951
  H       7.142255     -3.131581      0.364713
  H       7.510035     -3.204602      2.830103
  H       5.700865     -4.062177      4.320412
  H       3.551200     -4.823976      3.355900
  H       1.910933     -2.601596     -0.474210
  H       0.051250     -1.130256      0.235097
  H      -7.160711     -5.401677      6.021205
  H      -8.646443     -4.459681      5.723951
  H      -8.305144     -5.901419      4.746651
  H      -6.687735     -3.280706      4.795650
  H      -7.342693     -3.070724      2.414730
  H      -8.462751     -4.439882      2.581523
  H     -10.673166     -4.090356      3.565301
  H     -12.356722     -2.548595      4.522155
  H     -11.542369      1.011754      5.532412
  H     -12.802812      0.249727      4.560896
  H     -14.691464     -0.329012      5.788504
  H     -15.775858     -1.192345      7.852225
  H     -14.382817     -1.842357      9.815686
  H     -11.901232     -1.625962      9.692110
  H     -10.825906     -0.777968      7.620800
  H      -9.369279      0.533770      4.812625
  H      -7.681356     -1.013005      3.865469
  H      -4.466300     -6.230276      7.089721
  H      -2.863375     -6.968269      7.317065
  H      -3.453705     -5.771707      8.484528
  H      -3.495080     -4.010761      6.762915
  H      -1.201260     -3.496566      6.552855
  H      -1.565772     -4.149011      8.159934
  H      -0.851985     -6.614385      8.654566
  H       0.981098     -8.238914      8.358421
  H       3.384041     -8.137051      5.450146
  H       2.580044     -9.271186      6.550828
  H       3.517147     -9.749882      8.673183
  H       5.261328     -9.355584     10.398189
  H       6.798487     -7.402844     10.196181
  H       6.575893     -5.854295      8.253749
  H       4.824501     -6.246766      6.541407
  H       2.403003     -6.019786      4.959007
  H       0.570257     -4.388349      5.259804
  N      -4.321157     -2.593221      4.869803
  N      -3.715386     -1.658348      5.614927
  H      -4.295140     -0.859312      5.874079
  H      -2.757083     -1.383507      5.362624
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.777814075511
  N      -3.278074     -3.334277      2.187880
  C      -2.927582     -4.264583      1.112690
  C      -2.690220     -5.665103      1.662481
  N      -3.710848     -6.023972      2.669638
  C      -5.014420     -6.383488      2.074436
  C      -6.131334     -6.099864      3.073468
  N      -5.906997     -4.796777      3.694047
  Mo     -4.072686     -4.093699      3.874656
  N      -2.927207     -5.115523      5.163158
  C      -2.288599     -6.329229      4.648717
  C      -3.211909     -7.017013      3.645940
  H      -2.059352     -7.048932      5.450417
  H      -1.317006     -6.102295      4.172233
  H      -4.082905     -7.420298      4.181092
  H      -2.700002     -7.852745      3.131088
  H      -7.093429     -6.132369      2.532036
  H      -6.178308     -6.904439      3.834027
  H      -5.152851     -5.740866      1.193777
  H      -5.025588     -7.438525      1.740350
  H      -1.997295     -3.965711      0.599412
  H      -3.716546     -4.287507      0.333540
  H      -1.718994     -5.675723      2.173182
  H      -2.657420     -6.410947      0.845458
  C      -3.254401     -1.509725      0.454952
  C      -3.017862     -1.918005      1.914088
  C      -1.608482     -1.469183      2.418243
  C      -0.458853     -2.323215      1.967495
  C      -0.127588     -3.479775      2.688612
  C       0.894178     -4.327548      2.264464
  C       1.643283     -4.034888      1.117621
  C       2.799470     -4.916549      0.698234
  C       4.124853     -4.465719      1.282484
  C       5.146372     -3.984331      0.454506
  C       6.365450     -3.559364      0.990629
  C       6.580676     -3.611573      2.368679
  C       5.567620     -4.089848      3.205553
  C       4.352457     -4.510000      2.665630
  C       1.327989     -2.870227      0.404396
  C       0.291417     -2.032139      0.818496
  C      -7.862888     -5.024770      5.233135
  C      -7.100832     -4.137440      4.247454
  C      -8.015091     -3.593822      3.116467
  C      -9.076169     -2.662543      3.631074
  C     -10.402734     -3.077894      3.820384
  C     -11.359708     -2.215813      4.353064
  C     -11.025105     -0.903102      4.714582
  C     -12.068755      0.026811      5.294077
  C     -12.726567     -0.503770      6.550350
  C     -14.117643     -0.636035      6.636525
  C     -14.722468     -1.121803      7.799648
  C     -13.938949     -1.484069      8.896191
  C     -12.547908     -1.358949      8.820534
  C     -11.949308     -0.875890      7.657619
  C      -9.702249     -0.485356      4.526692
  C      -8.744117     -1.349361      3.993569
  C      -3.426203     -6.013207      7.438076
  C      -2.835243     -4.867004      6.606796
  C      -1.426532     -4.419274      7.096744
  C      -0.290840     -5.398321      6.953868
  C      -0.142183     -6.493421      7.821653
  C       0.894134     -7.411153      7.656229
  C       1.829176     -7.266926      6.621014
  C       2.975218     -8.244634      6.465459
  C       4.065311     -8.022841      7.494165
  C       4.202372     -8.880840      8.592348
  C       5.184844     -8.655496      9.560321
  C       6.048112     -7.565158      9.440305
  C       5.922761     -6.704079      8.345841
  C       4.939131     -6.931784      7.383352
  C       1.699735     -6.163168      5.771590
  C       0.662633     -5.244681      5.939598
  H      -4.260190     -1.809420      0.126593
  H      -2.522833     -1.957808     -0.232135
  H      -3.177327     -0.416922      0.360933
  H      -3.734438     -1.348868      2.526658
  H      -1.453473     -0.420973      2.114659
  H      -1.640800     -1.489418      3.518781
  H      -0.705790     -3.723116      3.582662
  H       1.117482     -5.230002      2.839360
  H       2.881381     -4.923521     -0.398849
  H       2.597660     -5.951542      1.017175
  H       4.984276     -3.943744     -0.625430
  H       7.148908     -3.187135      0.327727
  H       7.531783     -3.281852      2.790020
  H       5.725207     -4.135066      4.285171
  H       3.563759     -4.870753      3.329852
  H       1.906642     -2.614104     -0.486859
  H       0.063968     -1.132236      0.241646
  H      -7.183599     -5.388869      6.017755
  H      -8.672790     -4.456641      5.712138
  H      -8.317223     -5.896503      4.737202
  H      -6.716233     -3.264880      4.794963
  H      -7.360801     -3.062850      2.407442
  H      -8.479212     -4.434301      2.575621
  H     -10.687236     -4.097308      3.547266
  H     -12.384122     -2.567220      4.499671
  H     -11.595265      0.998200      5.511345
  H     -12.850740      0.222789      4.542380
  H     -14.734075     -0.354722      5.778980
  H     -15.808807     -1.219605      7.846502
  H     -14.407474     -1.864976      9.805293
  H     -11.927223     -1.642168      9.672881
  H     -10.861419     -0.792504      7.598514
  H      -9.417979      0.533410      4.802773
  H      -7.715810     -1.003317      3.860558
  H      -4.462548     -6.198133      7.120279
  H      -2.864956     -6.952431      7.334108
  H      -3.433371     -5.749713      8.506320
  H      -3.470916     -3.987658      6.785086
  H      -1.176566     -3.499278      6.546471
  H      -1.537244     -4.140885      8.158433
  H      -0.846654     -6.625195      8.645598
  H       0.987106     -8.249831      8.350981
  H       3.398794     -8.143666      5.454420
  H       2.597681     -9.274113      6.561931
  H       3.532363     -9.738833      8.687899
  H       5.277448     -9.335910     10.409004
  H       6.817499     -7.387126     10.193495
  H       6.596288     -5.851221      8.241417
  H       4.843766     -6.251752      6.532903
  H       2.425725     -6.018021      4.967042
  H       0.590303     -4.388971      5.265725
  N      -4.350104     -2.584504      4.894300
  N      -3.674542     -1.666959      5.616304
  H      -4.205608     -0.830621      5.862314
  H      -2.713574     -1.439472      5.324083
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.777905504346
  N      -3.263404     -3.329243      2.262231
  C      -2.922785     -4.249551      1.173067
  C      -2.687133     -5.654612      1.708074
  N      -3.706057     -6.017775      2.714211
  C      -5.010548     -6.373823      2.118556
  C      -6.133162     -6.089980      3.110477
  N      -5.922769     -4.781302      3.728619
  Mo     -4.083328     -4.090305      3.927427
  N      -2.919340     -5.100642      5.210599
  C      -2.284229     -6.317677      4.695238
  C      -3.208456     -7.006293      3.694618
  H      -2.056681     -7.035677      5.499158
  H      -1.312458     -6.092563      4.218132
  H      -4.080876     -7.405198      4.230980
  H      -2.696629     -7.845864      3.185632
  H      -7.090091     -6.130340      2.560142
  H      -6.182351     -6.891836      3.873757
  H      -5.145744     -5.730151      1.238074
  H      -5.023407     -7.428688      1.783754
  H      -1.997986     -3.943640      0.654998
  H      -3.721362     -4.259028      0.403856
  H      -1.713979     -5.671536      2.215260
  H      -2.658082     -6.392568      0.883999
  C      -3.277372     -1.490046      0.544635
  C      -3.008091     -1.910421      1.993578
  C      -1.589528     -1.465370      2.473673
  C      -0.447293     -2.321595      2.007987
  C      -0.107780     -3.479387      2.723081
  C       0.906020     -4.328060      2.281532
  C       1.637322     -4.036563      1.123141
  C       2.781920     -4.923465      0.683218
  C       4.121882     -4.468612      1.230633
  C       5.122429     -3.992325      0.374768
  C       6.353921     -3.563022      0.877770
  C       6.603066     -3.605971      2.250389
  C       5.611608     -4.079577      3.114929
  C       4.383708     -4.504145      2.608032
  C       1.313266     -2.870699      0.415723
  C       0.286022     -2.030832      0.847981
  C      -7.907137     -5.010574      5.230879
  C      -7.127085     -4.125321      4.256807
  C      -8.021952     -3.584214      3.108986
  C      -9.090418     -2.651665      3.607337
  C     -10.420522     -3.068106      3.767656
  C     -11.388091     -2.209376      4.286309
  C     -11.060280     -0.898979      4.661666
  C     -12.113751      0.026921      5.230330
  C     -12.774707     -0.506331      6.483923
  C     -14.164168     -0.660740      6.558735
  C     -14.771180     -1.151009      7.718641
  C     -13.991687     -1.495610      8.823730
  C     -12.602382     -1.348029      8.759670
  C     -12.001507     -0.860604      7.599696
  C      -9.734239     -0.479852      4.501442
  C      -8.765593     -1.340437      3.982544
  C      -3.382625     -5.968347      7.503533
  C      -2.791213     -4.840020      6.648107
  C      -1.365562     -4.410177      7.103453
  C      -0.242976     -5.403621      6.957923
  C      -0.103855     -6.502707      7.821974
  C       0.923989     -7.428975      7.651830
  C       1.859881     -7.289832      6.616904
  C       2.996864     -8.277507      6.458629
  C       4.091669     -8.066032      7.484363
  C       4.235852     -8.936589      8.571575
  C       5.224171     -8.722284      9.535985
  C       6.086404     -7.630356      9.423522
  C       5.953763     -6.756425      8.340319
  C       4.964191     -6.973150      7.381427
  C       1.740140     -6.182491      5.770677
  C       0.711278     -5.255944      5.943208
  H      -4.289534     -1.789860      0.236617
  H      -2.559868     -1.930575     -0.162121
  H      -3.204281     -0.396469      0.458170
  H      -3.710419     -1.348948      2.629566
  H      -1.436131     -0.419050      2.162870
  H      -1.606430     -1.481766      3.574692
  H      -0.673399     -3.724818      3.624447
  H       1.137677     -5.232579      2.849912
  H       2.835974     -4.941625     -0.415339
  H       2.585744     -5.954630      1.017867
  H       4.933642     -3.958702     -0.701054
  H       7.120434     -3.194689      0.193291
  H       7.563934     -3.272795      2.646050
  H       5.795973     -4.117837      4.190565
  H       3.612866     -4.861445      3.294172
  H       1.877644     -2.615204     -0.484778
  H       0.050574     -1.130380      0.275112
  H      -7.243888     -5.369173      6.031491
  H      -8.727858     -4.442115      5.690416
  H      -8.348684     -5.885622      4.729677
  H      -6.754321     -3.250326      4.809644
  H      -7.355960     -3.057115      2.408261
  H      -8.482495     -4.424592      2.565156
  H     -10.698762     -4.085938      3.482653
  H     -12.415005     -2.561695      4.411325
  H     -11.647078      1.001179      5.448941
  H     -12.892078      0.214978      4.473091
  H     -14.777706     -0.393285      5.694735
  H     -15.856149     -1.266188      7.756450
  H     -14.462013     -1.879997      9.730402
  H     -11.984666     -1.617227      9.618653
  H     -10.914571     -0.760288      7.550557
  H      -9.457090      0.538060      4.787645
  H      -7.734618     -0.994839      3.870270
  H      -4.428078     -6.137866      7.207950
  H      -2.838622     -6.917267      7.395877
  H      -3.363038     -5.695569      8.569171
  H      -3.406017     -3.946962      6.832578
  H      -1.111254     -3.501537      6.536396
  H      -1.454697     -4.114165      8.162706
  H      -0.809467     -6.631922      8.645226
  H       1.009781     -8.271948      8.342345
  H       3.418192     -8.179799      5.446258
  H       2.610912     -9.303705      6.555818
  H       3.566469     -9.795629      8.661807
  H       5.321951     -9.412374     10.376199
  H       6.860438     -7.460865     10.173879
  H       6.626099     -5.901944      8.241847
  H       4.862749     -6.282524      6.540302
  H       2.465533     -6.040779      4.965115
  H       0.643217     -4.397315      5.272652
  N      -4.364998     -2.583253      4.945584
  N      -3.719329     -1.644355      5.673310
  H      -4.280067     -0.821753      5.902624
  H      -2.782707     -1.370148      5.343139
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778048055317
  N      -3.255401     -3.325038      2.245687
  C      -2.921839     -4.244687      1.154482
  C      -2.686658     -5.650086      1.688509
  N      -3.705695     -6.012868      2.695393
  C      -5.009470     -6.371693      2.097416
  C      -6.131835     -6.086618      3.087023
  N      -5.922825     -4.775634      3.703589
  Mo     -4.082718     -4.089410      3.904132
  N      -2.927451     -5.098659      5.189898
  C      -2.285432     -6.312989      4.676216
  C      -3.206478     -7.003114      3.673213
  H      -2.055371     -7.027349      5.482584
  H      -1.313703     -6.084627      4.201005
  H      -4.077467     -7.406701      4.208568
  H      -2.693856     -7.839477      3.160241
  H      -7.089881     -6.129471      2.538695
  H      -6.179925     -6.886871      3.852243
  H      -5.143563     -5.730670      1.214598
  H      -5.020109     -7.426883      1.764206
  H      -2.000892     -3.937936      0.630247
  H      -3.725164     -4.253249      0.389731
  H      -1.711924     -5.671202      2.193059
  H      -2.661732     -6.388757      0.864981
  C      -3.263940     -1.484256      0.531860
  C      -2.998973     -1.905603      1.980525
  C      -1.578349     -1.464449      2.459879
  C      -0.440008     -2.324804      1.993279
  C      -0.108201     -3.486101      2.705915
  C       0.903139     -4.337994      2.265251
  C       1.638330     -4.047220      1.109031
  C       2.781272     -4.936591      0.670188
  C       4.119840     -4.488557      1.227783
  C       5.123417     -3.999922      0.382934
  C       6.352365     -3.576797      0.897288
  C       6.595749     -3.638409      2.270186
  C       5.601123     -4.124360      3.124098
  C       4.375865     -4.542666      2.605861
  C       1.319840     -2.879124      0.402559
  C       0.296195     -2.035014      0.835130
  C      -7.897544     -5.011797      5.218526
  C      -7.123835     -4.125422      4.239423
  C      -8.028206     -3.585180      3.099126
  C      -9.091387     -2.651135      3.608675
  C     -10.421805     -3.064930      3.772620
  C     -11.384511     -2.207286      4.302181
  C     -11.051300     -0.899924      4.683445
  C     -12.098172      0.024703      5.266646
  C     -12.750953     -0.519655      6.519883
  C     -14.140806     -0.661336      6.609114
  C     -14.738809     -1.162236      7.769171
  C     -13.949783     -1.530407      8.859808
  C     -12.559962     -1.395452      8.781356
  C     -11.968065     -0.897360      7.621217
  C      -9.725290     -0.482973      4.517566
  C      -8.761371     -1.342957      3.989205
  C      -3.402632     -5.974316      7.477134
  C      -2.813353     -4.840356      6.628494
  C      -1.392742     -4.402848      7.095396
  C      -0.263603     -5.389486      6.955093
  C      -0.126136     -6.491224      7.815829
  C       0.906470     -7.412967      7.649339
  C       1.849493     -7.265735      6.622526
  C       2.992427     -8.247244      6.468585
  C       4.075265     -8.035958      7.506664
  C       4.209123     -8.907080      8.594597
  C       5.186015     -8.691328      9.570172
  C       6.047255     -7.597583      9.468383
  C       5.925139     -6.722928      8.384587
  C       4.946759     -6.941032      7.414508
  C       1.732571     -6.154693      5.780604
  C       0.698950     -5.232813      5.948850
  H      -4.274506     -1.785290      0.219929
  H      -2.542446     -1.922384     -0.172372
  H      -3.192054     -0.390604      0.445575
  H      -3.699749     -1.341421      2.616141
  H      -1.420562     -0.418342      2.150718
  H      -1.595648     -1.481756      3.560501
  H      -0.676614     -3.731967      3.605094
  H       1.127954     -5.245919      2.831196
  H       2.840007     -4.951206     -0.428085
  H       2.579516     -5.968889      0.998296
  H       4.939096     -3.952100     -0.693126
  H       7.121613     -3.198780      0.221228
  H       7.554809     -3.310227      2.674316
  H       5.780970     -4.177082      4.199900
  H       3.601767     -4.909155      3.282930
  H       1.885516     -2.625163     -0.497576
  H       0.064954     -1.132439      0.263851
  H      -7.229096     -5.374334      6.012937
  H      -8.712744     -4.442136      5.686089
  H      -8.346297     -5.883504      4.717944
  H      -6.751261     -3.248742      4.790355
  H      -7.368988     -3.058010      2.392059
  H      -8.496557     -4.423262      2.558651
  H     -10.703441     -4.080542      3.483118
  H     -12.411191     -2.558405      4.432131
  H     -11.626418      0.995206      5.491303
  H     -12.880655      0.223995      4.516675
  H     -14.762112     -0.375352      5.756664
  H     -15.824352     -1.267302      7.818162
  H     -14.413235     -1.923255      9.766386
  H     -11.934763     -1.682988      9.628881
  H     -10.880844     -0.807864      7.560001
  H      -9.445100      0.533396      4.806389
  H      -7.730387     -0.998746      3.872125
  H      -4.444659     -6.152543      7.174690
  H      -2.848709     -6.917845      7.372635
  H      -3.392725     -5.703126      8.543342
  H      -3.434669     -3.951261      6.810221
  H      -1.140153     -3.490645      6.533320
  H      -1.490140     -4.109360      8.154783
  H      -0.837408     -6.627046      8.633024
  H       0.990184     -8.258733      8.336716
  H       3.423174     -8.139758      5.461134
  H       2.611562     -9.276496      6.552295
  H       3.540275     -9.767345      8.676748
  H       5.275698     -9.382031     10.410785
  H       6.812636     -7.427415     10.227400
  H       6.596842     -5.867061      8.294416
  H       4.852964     -6.250006      6.572782
  H       2.463624     -6.007445      4.981447
  H       0.633182     -4.370891      5.281933
  N      -4.363378     -2.578114      4.919411
  N      -3.701992     -1.649839      5.643589
  H      -4.234547     -0.801098      5.840846
  H      -2.730379     -1.444581      5.367786
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778086292811
  N      -3.241739     -3.318560      2.245028
  C      -2.908856     -4.237629      1.153962
  C      -2.676478     -5.643645      1.688257
  N      -3.700104     -6.006392      2.690745
  C      -5.001483     -6.366307      2.088761
  C      -6.124823     -6.082491      3.077630
  N      -5.915443     -4.772013      3.694494
  Mo     -4.077079     -4.084691      3.899782
  N      -2.930689     -5.096926      5.187413
  C      -2.286585     -6.310543      4.675566
  C      -3.204486     -6.998895      3.668299
  H      -2.058652     -7.025505      5.481838
  H      -1.313162     -6.082752      4.203365
  H      -4.076466     -7.404016      4.200896
  H      -2.691794     -7.834356      3.154155
  H      -7.083673     -6.126162      2.530774
  H      -6.171975     -6.882581      3.842994
  H      -5.133612     -5.725342      1.205532
  H      -5.010841     -7.421189      1.754585
  H      -1.987019     -3.932521      0.630225
  H      -3.710521     -4.247205      0.387365
  H      -1.703600     -5.667285      2.196082
  H      -2.649858     -6.382441      0.864734
  C      -3.248944     -1.475874      0.532982
  C      -2.986649     -1.898237      1.982293
  C      -1.564733     -1.457601      2.460434
  C      -0.430256     -2.322241      1.992803
  C      -0.100728     -3.483199      2.707178
  C       0.907957     -4.338907      2.267684
  C       1.641516     -4.052979      1.108960
  C       2.781761     -4.945337      0.669265
  C       4.122344     -4.498598      1.222862
  C       5.119354     -4.000824      0.375577
  C       6.350095     -3.577582      0.885795
  C       6.601932     -3.648446      2.256717
  C       5.613829     -4.143846      3.113123
  C       4.386884     -4.562094      2.598979
  C       1.325071     -2.885708      0.400492
  C       0.304382     -2.037334      0.832581
  C      -7.881413     -5.010379      5.220742
  C      -7.114352     -4.123317      4.237281
  C      -8.025573     -3.586295      3.101011
  C      -9.090800     -2.655436      3.612406
  C     -10.420809     -3.070655      3.775836
  C     -11.384176     -2.214704      4.307002
  C     -11.052176     -0.907712      4.690944
  C     -12.100412      0.014562      5.275446
  C     -12.751719     -0.531768      6.528865
  C     -14.141811     -0.668695      6.621305
  C     -14.738594     -1.170223      7.781896
  C     -13.948013     -1.543253      8.869762
  C     -12.557833     -1.412912      8.788061
  C     -11.967140     -0.914487      7.627416
  C      -9.726414     -0.489320      4.525844
  C      -8.761763     -1.347796      3.995826
  C      -3.418210     -5.972218      7.472209
  C      -2.827038     -4.836867      6.626979
  C      -1.410068     -4.394660      7.101672
  C      -0.280222     -5.380893      6.963007
  C      -0.142898     -6.480583      7.826609
  C       0.887961     -7.404665      7.661082
  C       1.828446     -7.262568      6.631213
  C       2.969022     -8.246829      6.476510
  C       4.056147     -8.031681      7.509501
  C       4.190690     -8.895125      8.603471
  C       5.171121     -8.674823      9.574591
  C       6.035000     -7.584196      9.462251
  C       5.912261     -6.717222      8.372195
  C       4.930578     -6.939985      7.406471
  C       1.711768     -6.153318      5.786727
  C       0.680682     -5.228407      5.954587
  H      -4.258627     -1.776773      0.217841
  H      -2.525341     -1.912851     -0.169737
  H      -3.177487     -0.381995      0.447178
  H      -3.688006     -1.333406      2.615971
  H      -1.405302     -0.412012      2.150385
  H      -1.579665     -1.473175      3.561271
  H      -0.667992     -3.724925      3.608070
  H       1.130768     -5.245691      2.836290
  H       2.838356     -4.960877     -0.429226
  H       2.579432     -5.977314      0.997819
  H       4.928339     -3.945822     -0.698997
  H       7.114176     -3.192248      0.207930
  H       7.562511     -3.320380      2.657396
  H       5.800411     -4.204225      4.187359
  H       3.617563     -4.936582      3.277581
  H       1.889591     -2.635703     -0.501524
  H       0.074932     -1.135048      0.260136
  H      -7.208016     -5.371571      6.011629
  H      -8.695289     -4.441676      5.692060
  H      -8.331589     -5.882845      4.722466
  H      -6.741470     -3.245552      4.785954
  H      -7.370910     -3.055723      2.392026
  H      -8.490835     -4.426075      2.560347
  H     -10.701592     -4.086018      3.484445
  H     -12.410756     -2.566734      4.435761
  H     -11.630734      0.986168      5.499912
  H     -12.883817      0.213651      4.526333
  H     -14.764289     -0.378838      5.770990
  H     -15.824383     -1.271854      7.833336
  H     -14.410532     -1.936527      9.776681
  H     -11.931403     -1.704250      9.633425
  H     -10.879808     -0.828306      7.563240
  H      -9.446757      0.526516      4.817110
  H      -7.731258     -1.001837      3.879709
  H      -4.458598     -6.153358      7.165877
  H      -2.862045     -6.914624      7.370472
  H      -3.413624     -5.700967      8.538601
  H      -3.453461     -3.950519      6.803691
  H      -1.157520     -3.482089      6.540209
  H      -1.510586     -4.101085      8.160678
  H      -0.851229     -6.611916      8.646998
  H       0.971956     -8.247868      8.351589
  H       3.396278     -8.144811      5.466990
  H       2.586944     -9.275216      6.565760
  H       3.519724     -9.752975      8.693671
  H       5.261454     -9.359714     10.419930
  H       6.803044     -7.410613     10.217849
  H       6.586062     -5.863891      8.273785
  H       4.836195     -6.255080      6.559804
  H       2.441404     -6.010362      4.985447
  H       0.616016     -4.368533      5.285034
  N      -4.360348     -2.567026      4.907777
  N      -3.676483     -1.650480      5.621641
  H      -4.200024     -0.800713      5.835113
  H      -2.706464     -1.456970      5.332889
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778129754626
  N      -3.235392     -3.316746      2.257487
  C      -2.907955     -4.234999      1.164001
  C      -2.678088     -5.641599      1.696565
  N      -3.701651     -6.001974      2.700199
  C      -5.003477     -6.361504      2.098677
  C      -6.126444     -6.076293      3.087334
  N      -5.916799     -4.764452      3.701412
  Mo     -4.076470     -4.081389      3.908782
  N      -2.928003     -5.093529      5.194874
  C      -2.286253     -6.308192      4.682886
  C      -3.206456     -6.995278      3.677363
  H      -2.058510     -7.023061      5.489280
  H      -1.312992     -6.082086      4.209397
  H      -4.078459     -7.398748      4.211176
  H      -2.696243     -7.831789      3.162326
  H      -7.085628     -6.121377      2.541126
  H      -6.173052     -6.874680      3.854445
  H      -5.135014     -5.721327      1.214827
  H      -5.013168     -7.416705      1.765371
  H      -1.987089     -3.931372      0.637818
  H      -3.712013     -4.241959      0.399964
  H      -1.704839     -5.668282      2.203196
  H      -2.654629     -6.380228      0.872790
  C      -3.244614     -1.471501      0.547675
  C      -2.977933     -1.896686      1.995543
  C      -1.553274     -1.459834      2.469931
  C      -0.421755     -2.325835      1.997710
  C      -0.093777     -3.489378      2.708528
  C       0.911953     -4.346505      2.265092
  C       1.644227     -4.059465      1.105861
  C       2.781168     -4.953797      0.661514
  C       4.123946     -4.510749      1.212006
  C       5.114991     -4.001454      0.364506
  C       6.347388     -3.580273      0.872472
  C       6.606874     -3.664923      2.241187
  C       5.624839     -4.172229      3.097711
  C       4.396231     -4.588382      2.585872
  C       1.329995     -2.889173      0.401327
  C       0.312013     -2.039431      0.837240
  C      -7.883711     -4.998886      5.226941
  C      -7.115729     -4.114339      4.241809
  C      -8.026722     -3.580107      3.103878
  C      -9.094944     -2.651210      3.612486
  C     -10.425692     -3.067607      3.766863
  C     -11.392695     -2.213715      4.294670
  C     -11.063556     -0.907800      4.684638
  C     -12.115688      0.011935      5.266056
  C     -12.769112     -0.535960      6.517736
  C     -14.158946     -0.678544      6.605276
  C     -14.757837     -1.181721      7.764100
  C     -13.969656     -1.550648      8.855090
  C     -12.579717     -1.414598      8.778288
  C     -11.986907     -0.914608      7.619402
  C      -9.736976     -0.488260      4.528855
  C      -8.768734     -1.344571      4.001804
  C      -3.412514     -5.967835      7.480808
  C      -2.821650     -4.833299      6.634181
  C      -1.403717     -4.391588      7.106333
  C      -0.273885     -5.377491      6.964974
  C      -0.136222     -6.479739      7.825260
  C       0.894811     -7.403142      7.656735
  C       1.835210     -7.257741      6.627198
  C       2.975791     -8.241463      6.469200
  C       4.063191     -8.029868      7.502661
  C       4.200586     -8.899352      8.591490
  C       5.181517     -8.682619      9.562974
  C       6.042915     -7.589500      9.456187
  C       5.917211     -6.716404      8.371303
  C       4.935148     -6.935685      7.405214
  C       1.718288     -6.145826      5.786169
  C       0.686882     -5.221852      5.956874
  H      -4.255576     -1.770657      0.234924
  H      -2.523593     -1.907905     -0.158098
  H      -3.172267     -0.377519      0.463363
  H      -3.675726     -1.331632      2.632559
  H      -1.392727     -0.414140      2.160891
  H      -1.564581     -1.477020      3.570937
  H      -0.660541     -3.732653      3.609348
  H       1.133846     -5.255032      2.831237
  H       2.834654     -4.967434     -0.437217
  H       2.577683     -5.985880      0.988854
  H       4.917836     -3.935588     -0.708344
  H       7.106764     -3.185794      0.194563
  H       7.568789     -3.338549      2.640053
  H       5.817668     -4.243853      4.170149
  H       3.631731     -4.972976      3.264475
  H       1.893904     -2.637951     -0.500739
  H       0.084146     -1.134764      0.267921
  H      -7.210921     -5.358733      6.018988
  H      -8.697580     -4.428634      5.696451
  H      -8.334095     -5.872194      4.730277
  H      -6.743858     -3.235149      4.788839
  H      -7.372292     -3.048983      2.395010
  H      -8.489627     -4.421376      2.563454
  H     -10.704042     -4.082204      3.470492
  H     -12.419949     -2.566498      4.415882
  H     -11.649113      0.984754      5.491690
  H     -12.897612      0.208889      4.514845
  H     -14.779571     -0.391901      5.752518
  H     -15.843385     -1.287794      7.811683
  H     -14.433828     -1.945179      9.760627
  H     -11.955105     -1.702638      9.626134
  H     -10.899712     -0.823853      7.559162
  H      -9.459765      0.526792      4.825136
  H      -7.737766     -0.997696      3.892827
  H      -4.453974     -6.147216      7.177082
  H      -2.858233     -6.911195      7.377339
  H      -3.404812     -5.697044      8.547334
  H      -3.446997     -3.946399      6.811969
  H      -1.152273     -3.478940      6.544376
  H      -1.501971     -4.097783      8.165478
  H      -0.844200     -6.613753      8.645554
  H       0.979091     -8.248398      8.344703
  H       3.402880     -8.136278      5.459901
  H       2.593796     -9.270179      6.555069
  H       3.531533     -9.759154      8.677286
  H       5.274053     -9.372222     10.404243
  H       6.811242     -7.418620     10.212124
  H       6.588998     -5.860983      8.277296
  H       4.838286     -6.245902      6.562800
  H       2.447966     -5.999958      4.985366
  H       0.621876     -4.359996      5.289983
  N      -4.354049     -2.560962      4.913763
  N      -3.680767     -1.640716      5.632271
  H      -4.210174     -0.793351      5.841175
  H      -2.710611     -1.441980      5.348974
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778174178092
  N      -3.216635     -3.308110      2.268904
  C      -2.899618     -4.227501      1.173062
  C      -2.676350     -5.634930      1.705046
  N      -3.702316     -5.988567      2.709434
  C      -5.004056     -6.346971      2.106183
  C      -6.127535     -6.057455      3.092706
  N      -5.916537     -4.743428      3.701999
  Mo     -4.072781     -4.067941      3.913468
  N      -2.924412     -5.078670      5.199909
  C      -2.287207     -6.297157      4.691504
  C      -3.210566     -6.982789      3.688292
  H      -2.061907     -7.010698      5.499749
  H      -1.313230     -6.075800      4.217191
  H      -4.083936     -7.381730      4.223284
  H      -2.704715     -7.822331      3.173718
  H      -7.086927     -6.104302      2.547066
  H      -6.174435     -6.852607      3.863089
  H      -5.132456     -5.708821      1.220441
  H      -5.014668     -7.403004      1.775367
  H      -1.979723     -3.929021      0.642282
  H      -3.707376     -4.230400      0.412971
  H      -1.703336     -5.667150      2.211439
  H      -2.657824     -6.374425      0.881998
  C      -3.226838     -1.462696      0.558770
  C      -2.953806     -1.889569      2.005188
  C      -1.524339     -1.458991      2.471428
  C      -0.398935     -2.331097      1.995548
  C      -0.073888     -3.495547      2.706349
  C       0.926162     -4.358167      2.260406
  C       1.655181     -4.076276      1.097866
  C       2.785102     -4.977436      0.648651
  C       4.132408     -4.539091      1.190493
  C       5.106732     -3.999149      0.342388
  C       6.341838     -3.578240      0.844038
  C       6.620845     -3.694038      2.206671
  C       5.655892     -4.232874      3.063516
  C       4.424592     -4.648842      2.558018
  C       1.344594     -2.904792      0.393655
  C       0.332686     -2.049212      0.832490
  C      -7.878802     -4.974407      5.234201
  C      -7.114407     -4.092574      4.243544
  C      -8.030267     -3.563364      3.107045
  C      -9.104448     -2.641807      3.616203
  C     -10.435638     -3.062665      3.754211
  C     -11.409630     -2.215966      4.280751
  C     -11.086983     -0.913288      4.686610
  C     -12.146421     -0.002297      5.268200
  C     -12.799550     -0.558104      6.516627
  C     -14.188708     -0.709888      6.599629
  C     -14.787782     -1.220271      7.755290
  C     -14.000442     -1.587327      8.847526
  C     -12.611122     -1.442173      8.775164
  C     -12.018120     -0.934987      7.619498
  C      -9.759848     -0.489321      4.547593
  C      -8.784706     -1.338183      4.021025
  C      -3.411417     -5.944843      7.488772
  C      -2.816825     -4.814749      6.638786
  C      -1.397871     -4.375774      7.109503
  C      -0.270390     -5.364395      6.968785
  C      -0.136628     -6.468547      7.827266
  C       0.892274     -7.394366      7.658237
  C       1.834597     -7.249268      6.630255
  C       2.972669     -8.235719      6.471352
  C       4.060071     -8.029606      7.505993
  C       4.198099     -8.905314      8.589789
  C       5.179519     -8.693955      9.562116
  C       6.040529     -7.599972      9.461285
  C       5.913970     -6.720534      8.381510
  C       4.931632     -6.934572      7.414573
  C       1.721660     -6.135173      5.791432
  C       0.692044     -5.209343      5.962309
  H      -4.239842     -1.759199      0.250055
  H      -2.509864     -1.900018     -0.150726
  H      -3.152561     -0.368769      0.474708
  H      -3.645284     -1.321898      2.646345
  H      -1.360689     -0.414748      2.159180
  H      -1.529271     -1.473573      3.572685
  H      -0.639379     -3.735970      3.608757
  H       1.146631     -5.266314      2.827659
  H       2.832062     -4.992375     -0.450445
  H       2.579056     -6.008010      0.978763
  H       4.894010     -3.908713     -0.725695
  H       7.088114     -3.159744      0.165942
  H       7.584993     -3.368038      2.600466
  H       5.864647     -4.329973      4.130980
  H       3.673586     -5.059832      3.236381
  H       1.906541     -2.657150     -0.510651
  H       0.107680     -1.143601      0.263497
  H      -7.202997     -5.332486      6.024540
  H      -8.690736     -4.402501      5.705125
  H      -8.331456     -5.848874      4.741544
  H      -6.742982     -3.210914      4.786828
  H      -7.380145     -3.028257      2.397033
  H      -8.488571     -4.407445      2.567054
  H     -10.708426     -4.075064      3.445351
  H     -12.437320     -2.571961      4.388416
  H     -11.686895      0.972927      5.497957
  H     -12.927985      0.191675      4.515834
  H     -14.808702     -0.424768      5.745877
  H     -15.872792     -1.333367      7.799341
  H     -14.464744     -1.987489      9.750547
  H     -11.987088     -1.728665      9.623995
  H     -10.931343     -0.836930      7.562764
  H      -9.488033      0.523279      4.856977
  H      -7.753673     -0.987720      3.925055
  H      -4.454296     -6.119989      7.187291
  H      -2.861986     -6.891203      7.386009
  H      -3.400624     -5.672333      8.554859
  H      -3.439540     -3.925422      6.814294
  H      -1.144611     -3.465042      6.545034
  H      -1.494491     -4.079036      8.167937
  H      -0.845951     -6.602638      8.646479
  H       0.973293     -8.241274      8.344592
  H       3.400883     -8.129781      5.462551
  H       2.587835     -9.263599      6.554762
  H       3.529327     -9.765818      8.670799
  H       5.272484     -9.388382     10.399386
  H       6.809037     -7.433167     10.217979
  H       6.585343     -5.864243      8.292284
  H       4.833762     -6.239596      6.576541
  H       2.453145     -5.988748      4.992381
  H       0.630019     -4.346150      5.296963
  N      -4.342913     -2.539266      4.908009
  N      -3.676856     -1.616616      5.629748
  H      -4.201909     -0.761695      5.818355
  H      -2.699194     -1.430937      5.365851
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778206018981
  N      -3.205793     -3.303320      2.262484
  C      -2.895014     -4.226212      1.167926
  C      -2.675869     -5.633064      1.702782
  N      -3.703434     -5.980419      2.708597
  C      -5.005333     -6.338836      2.104906
  C      -6.128393     -6.045478      3.090821
  N      -5.914115     -4.730745      3.697221
  Mo     -4.068462     -4.058078      3.906801
  N      -2.920583     -5.067765      5.194150
  C      -2.287105     -6.289517      4.689518
  C      -3.213435     -6.974885      3.688942
  H      -2.063274     -7.001625      5.499429
  H      -1.312855     -6.072004      4.214035
  H      -4.087466     -7.370121      4.225561
  H      -2.711019     -7.816700      3.174770
  H      -7.088456     -6.091999      2.546447
  H      -6.175645     -6.838815      3.863072
  H      -5.132248     -5.702623      1.217597
  H      -5.016607     -7.395667      1.776731
  H      -1.975253     -3.932964      0.633851
  H      -3.704553     -4.228617      0.409696
  H      -1.703048     -5.667059      2.209391
  H      -2.660440     -6.374957      0.881962
  C      -3.212397     -1.462285      0.547243
  C      -2.939339     -1.886618      1.994514
  C      -1.508631     -1.458616      2.458481
  C      -0.385886     -2.334617      1.983404
  C      -0.064492     -3.499503      2.695207
  C       0.933129     -4.365652      2.250621
  C       1.663033     -4.087199      1.087864
  C       2.790710     -4.992097      0.639922
  C       4.137239     -4.557672      1.185846
  C       5.101073     -3.983257      0.348319
  C       6.333707     -3.562156      0.855738
  C       6.620698     -3.712223      2.213440
  C       5.666399     -4.285889      3.059521
  C       4.437545     -4.702094      2.548278
  C       1.356212     -2.915451      0.382484
  C       0.346965     -2.056157      0.820241
  C      -7.867295     -4.959590      5.241748
  C      -7.109431     -4.079284      4.244623
  C      -8.032279     -3.553182      3.112469
  C      -9.109318     -2.637173      3.625277
  C     -10.440910     -3.060117      3.752599
  C     -11.418619     -2.218184      4.279918
  C     -11.099253     -0.918505      4.697759
  C     -12.162646     -0.013035      5.280385
  C     -12.815133     -0.573360      6.527139
  C     -14.204067     -0.728157      6.608647
  C     -14.803098     -1.241957      7.762835
  C     -14.015923     -1.609582      8.854994
  C     -12.626816     -1.461565      8.784027
  C     -12.033857     -0.950901      7.629889
  C      -9.771576     -0.492601      4.569986
  C      -8.792802     -1.336488      4.042136
  C      -3.414516     -5.928866      7.483711
  C      -2.815653     -4.801438      6.633198
  C      -1.397206     -4.364305      7.106441
  C      -0.271254     -5.355029      6.967921
  C      -0.140458     -6.458829      7.827348
  C       0.887053     -7.386586      7.660294
  C       1.831008     -7.243693      6.633407
  C       2.967748     -8.231919      6.476528
  C       4.054727     -8.026999      7.511915
  C       4.192511     -8.904251      8.594511
  C       5.173718     -8.694219      9.567408
  C       6.034628     -7.600000      9.468365
  C       5.908152     -6.718946      8.389863
  C       4.926113     -6.931687      7.422375
  C       1.720924     -6.129940      5.793788
  C       0.692642     -5.202271      5.962662
  H      -4.225799     -1.757983      0.239075
  H      -2.496104     -1.901912     -0.161586
  H      -3.136827     -0.368605      0.461155
  H      -3.628884     -1.315713      2.634886
  H      -1.342944     -0.415471      2.143616
  H      -1.512080     -1.470665      3.559804
  H      -0.631546     -3.737510      3.597302
  H       1.151490     -5.273000      2.819913
  H       2.839948     -5.005023     -0.459127
  H       2.580917     -6.022241      0.968559
  H       4.882072     -3.866035     -0.715888
  H       7.072053     -3.117002      0.185981
  H       7.583042     -3.386185      2.611598
  H       5.881789     -4.410363      4.122826
  H       3.694538     -5.141180      3.217854
  H       1.919282     -2.670304     -0.521822
  H       0.125126     -1.150292      0.250400
  H      -7.185857     -5.317430      6.027362
  H      -8.675440     -4.386635      5.717884
  H      -8.324182     -5.834303      4.753395
  H      -6.735587     -3.196323      4.783988
  H      -7.387400     -3.015047      2.399865
  H      -8.488395     -4.399325      2.573856
  H     -10.710907     -4.070304      3.434180
  H     -12.446774     -2.575539      4.378379
  H     -11.707294      0.963600      5.512519
  H     -12.944429      0.179176      4.527792
  H     -14.823916     -0.442553      5.754944
  H     -15.887933     -1.357199      7.805784
  H     -14.480163     -2.012393      9.756874
  H     -12.002896     -1.748504      9.632801
  H     -10.947239     -0.850380      7.574241
  H      -9.502394      0.517627      4.889239
  H      -7.761690     -0.984118      3.954626
  H      -4.457581     -6.101300      7.181154
  H      -2.868091     -6.877186      7.382627
  H      -3.404307     -5.655320      8.549529
  H      -3.437594     -3.910895      6.805603
  H      -1.141431     -3.454555      6.541435
  H      -1.495215     -4.066620      8.164423
  H      -0.851033     -6.591280      8.645785
  H       0.965618     -8.233135      8.347386
  H       3.397070     -8.127541      5.468017
  H       2.581161     -9.259086      6.560720
  H       3.523830     -9.764970      8.674037
  H       5.266451     -9.389819     10.403735
  H       6.802854     -7.434154     10.225560
  H       6.579373     -5.862369      8.302150
  H       4.828045     -6.235166      6.585644
  H       2.454044     -5.984724      4.996040
  H       0.633208     -4.339480      5.296556
  N      -4.330566     -2.521552      4.891376
  N      -3.662700     -1.601454      5.614783
  H      -4.177078     -0.736726      5.787604
  H      -2.678277     -1.431918      5.365481
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778295585588
  N      -3.184528     -3.294276      2.241586
  C      -2.883912     -4.225063      1.151461
  C      -2.674266     -5.630776      1.693074
  N      -3.706375     -5.965644      2.699889
  C      -5.007936     -6.322656      2.093619
  C      -6.131488     -6.021153      3.076852
  N      -5.909443     -4.707144      3.680968
  Mo     -4.060806     -4.038636      3.886541
  N      -2.917211     -5.047328      5.177546
  C      -2.291231     -6.276090      4.681661
  C      -3.221897     -6.960463      3.684097
  H      -2.072581     -6.985592      5.495235
  H      -1.315317     -6.066941      4.206035
  H      -4.098329     -7.347970      4.222373
  H      -2.725341     -7.806858      3.172016
  H      -7.091678     -6.063553      2.532589
  H      -6.182916     -6.812842      3.850667
  H      -5.130315     -5.689305      1.203682
  H      -5.021338     -7.380721      1.769928
  H      -1.962852     -3.943179      0.613103
  H      -3.694951     -4.226213      0.394669
  H      -1.702629     -5.667559      2.201865
  H      -2.663386     -6.377430      0.876829
  C      -3.176226     -1.462695      0.515791
  C      -2.908210     -1.881732      1.965558
  C      -1.475932     -1.460878      2.429022
  C      -0.358410     -2.344090      1.954967
  C      -0.045352     -3.511318      2.666752
  C       0.946538     -4.384467      2.223352
  C       1.678775     -4.111061      1.061005
  C       2.802027     -5.023344      0.615470
  C       4.143610     -4.604550      1.183728
  C       5.088527     -3.945296      0.387967
  C       6.311751     -3.530594      0.922141
  C       6.608484     -3.772613      2.264598
  C       5.673744     -4.432373      3.068386
  C       4.453891     -4.841659      2.530598
  C       1.380676     -2.937263      0.355496
  C       0.377263     -2.070766      0.792430
  C      -7.842680     -4.935445      5.251281
  C      -7.098531     -4.055280      4.243864
  C      -8.035167     -3.530532      3.123101
  C      -9.116512     -2.626246      3.647174
  C     -10.449334     -3.051369      3.751356
  C     -11.433199     -2.219433      4.283128
  C     -11.118715     -0.928100      4.729309
  C     -12.188578     -0.033934      5.316729
  C     -12.839134     -0.605335      6.559471
  C     -14.227971     -0.761667      6.640341
  C     -14.826283     -1.283677      7.791146
  C     -14.038476     -1.658402      8.880413
  C     -12.649512     -1.509271      8.809859
  C     -12.057251     -0.990238      7.659149
  C      -9.789493     -0.500378      4.625752
  C      -8.804715     -1.333941      4.092880
  C      -3.427139     -5.897016      7.468618
  C      -2.820011     -4.775036      6.616826
  C      -1.403433     -4.339949      7.095876
  C      -0.279264     -5.333283      6.961229
  C      -0.151987     -6.435342      7.823441
  C       0.874680     -7.364819      7.661106
  C       1.821356     -7.225249      6.636185
  C       2.958205     -8.213995      6.484974
  C       4.043915     -8.005998      7.521176
  C       4.184245     -8.883916      8.602871
  C       5.164515     -8.671702      9.576252
  C       6.021735     -7.574494      9.478649
  C       5.892403     -6.692560      8.401249
  C       4.911394     -6.907516      7.433274
  C       1.714165     -6.113625      5.793631
  C       0.686609     -5.184259      5.957612
  H      -4.190408     -1.754419      0.206560
  H      -2.460790     -1.909277     -0.189583
  H      -3.094957     -0.369828      0.425525
  H      -3.595027     -1.302912      2.602088
  H      -1.304844     -0.419302      2.111739
  H      -1.478846     -1.470497      3.530319
  H      -0.615398     -3.744796      3.568139
  H       1.159335     -5.291653      2.794888
  H       2.863208     -5.023669     -0.483029
  H       2.579274     -6.054265      0.931847
  H       4.862118     -3.756304     -0.664283
  H       7.036042     -3.019425      0.285006
  H       7.563992     -3.452108      2.683129
  H       5.897595     -4.629993      4.118793
  H       3.725499     -5.350431      3.166024
  H       1.946187     -2.696058     -0.548344
  H       0.162279     -1.163514      0.222190
  H      -7.149321     -5.296007      6.025107
  H      -8.642112     -4.361716      5.740939
  H      -8.309115     -5.808617      4.769210
  H      -6.717516     -3.172288      4.777860
  H      -7.400561     -2.984741      2.406983
  H      -8.488102     -4.378323      2.584469
  H     -10.715258     -4.055198      3.410271
  H     -12.462605     -2.578074      4.361882
  H     -11.740416      0.944458      5.555478
  H     -12.971136      0.157134      4.564706
  H     -14.848236     -0.470394      5.788876
  H     -15.911038     -1.399655      7.833755
  H     -14.502092     -2.067577      9.779721
  H     -12.025125     -1.801886      9.656331
  H     -10.970749     -0.888525      7.603694
  H      -9.524125      0.503328      4.967825
  H      -7.773066     -0.979227      4.023647
  H      -4.469730     -6.065948      7.162245
  H      -2.885134     -6.848473      7.373240
  H      -3.420335     -5.619845      8.533459
  H      -3.441632     -3.882638      6.781286
  H      -1.143491     -3.431248      6.531033
  H      -1.505147     -4.041884      8.153292
  H      -0.864624     -6.565069      8.640547
  H       0.950393     -8.209688      8.350565
  H       3.389145     -8.113428      5.476759
  H       2.571187     -9.240659      6.573059
  H       3.518430     -9.746939      8.681223
  H       5.259172     -9.367795     10.411928
  H       6.789080     -7.406826     10.236308
  H       6.560565     -5.833470      8.314913
  H       4.810445     -6.209568      6.598090
  H       2.450233     -5.969975      4.998471
  H       0.630407     -4.323342      5.288723
  N      -4.309293     -2.485708      4.848883
  N      -3.630159     -1.575841      5.575386
  H      -4.113066     -0.686895      5.712914
  H      -2.631363     -1.448904      5.358345
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778359576017
  N      -3.165660     -3.288621      2.213192
  C      -2.874473     -4.228894      1.129271
  C      -2.673701     -5.632547      1.679788
  N      -3.710187     -5.953731      2.688186
  C      -5.011584     -6.310072      2.080009
  C      -6.135062     -5.999965      3.061182
  N      -5.904457     -4.686731      3.662588
  Mo     -4.052956     -4.021114      3.861227
  N      -2.912405     -5.027434      5.156065
  C      -2.294996     -6.264100      4.670204
  C      -3.230923     -6.948205      3.676970
  H      -2.081315     -6.970250      5.487991
  H      -1.317733     -6.064284      4.193592
  H      -4.109530     -7.327076      4.217760
  H      -2.740788     -7.799717      3.167493
  H      -7.095753     -6.038166      2.517764
  H      -6.190103     -6.789851      3.836751
  H      -5.130064     -5.680132      1.187188
  H      -5.027025     -7.369564      1.761575
  H      -1.952090     -3.959096      0.586495
  H      -3.686726     -4.230524      0.373603
  H      -1.703249     -5.670676      2.190931
  H      -2.667147     -6.385098      0.869294
  C      -3.143772     -1.470413      0.472810
  C      -2.881536     -1.880628      1.926170
  C      -1.449060     -1.463622      2.389583
  C      -0.335116     -2.353988      1.920427
  C      -0.029465     -3.521011      2.635895
  C       0.959385     -4.400258      2.198016
  C       1.695642     -4.133507      1.036859
  C       2.818662     -5.050933      0.600030
  C       4.151887     -4.639249      1.191029
  C       5.075027     -3.898783      0.442275
  C       6.284860     -3.483127      1.004884
  C       6.590004     -3.805577      2.328640
  C       5.677480     -4.547114      3.084929
  C       4.470622     -4.956956      2.518902
  C       1.404776     -2.960637      0.327033
  C       0.404609     -2.087873      0.758810
  C      -7.814672     -4.914146      5.261895
  C      -7.086422     -4.034361      4.242739
  C      -8.038485     -3.511465      3.134877
  C      -9.122752     -2.618302      3.671340
  C     -10.456867     -3.043782      3.754281
  C     -11.445447     -2.220541      4.290911
  C     -11.134316     -0.938062      4.763932
  C     -12.209154     -0.053596      5.356082
  C     -12.857296     -0.633661      6.596055
  C     -14.246161     -0.789838      6.677626
  C     -14.843436     -1.317571      7.826290
  C     -14.054546     -1.698634      8.912556
  C     -12.665605     -1.550124      8.841054
  C     -12.074368     -1.025154      7.692562
  C      -9.803475     -0.510475      4.682907
  C      -8.814133     -1.334970      4.144607
  C      -3.439135     -5.861961      7.449620
  C      -2.822165     -4.747378      6.595247
  C      -1.406806     -4.316038      7.079490
  C      -0.286407     -5.314514      6.950886
  C      -0.163948     -6.412162      7.819445
  C       0.859996     -7.345766      7.664124
  C       1.808709     -7.214752      6.639849
  C       2.943811     -8.206466      6.496866
  C       4.029154     -7.994241      7.532719
  C       4.170849     -8.869771      8.616152
  C       5.150989     -8.654220      9.588951
  C       6.006531     -7.555933      9.489038
  C       5.875521     -6.676198      8.410091
  C       4.894707     -6.894477      7.442729
  C       1.705608     -6.108034      5.790626
  C       0.680728     -5.174425      5.947579
  H      -4.157933     -1.760459      0.162098
  H      -2.427854     -1.924283     -0.227449
  H      -3.058512     -0.378464      0.376339
  H      -3.567248     -1.293649      2.556857
  H      -1.273632     -0.424327      2.067084
  H      -1.452658     -1.467633      3.490825
  H      -0.603451     -3.748289      3.536390
  H       1.168084     -5.304753      2.775170
  H       2.893992     -5.043935     -0.497540
  H       2.586619     -6.081675      0.909060
  H       4.842284     -3.647094     -0.595356
  H       6.993125     -2.909202      0.404262
  H       7.535551     -3.484677      2.768874
  H       5.908627     -4.808228      4.119777
  H       3.758359     -5.530711      3.116116
  H       1.974211     -2.724557     -0.575701
  H       0.195833     -1.181256      0.185280
  H      -7.107990     -5.277170      6.022383
  H      -8.604223     -4.339615      5.766356
  H      -8.291402     -5.786001      4.787533
  H      -6.697323     -3.151147      4.770192
  H      -7.415232     -2.958765      2.413986
  H      -8.489144     -4.361206      2.597486
  H     -10.719938     -4.040764      3.391626
  H     -12.476192     -2.578917      4.351271
  H     -11.767062      0.926354      5.599844
  H     -12.992991      0.136060      4.605077
  H     -14.867181     -0.493448      5.828493
  H     -15.928216     -1.432918      7.869641
  H     -14.517277     -2.112219      9.810279
  H     -12.040417     -1.847850      9.685135
  H     -10.987912     -0.923509      7.636276
  H      -9.540668      0.486195      5.046724
  H      -7.781885     -0.979249      4.092203
  H      -4.481540     -6.026052      7.139724
  H      -2.903242     -6.817540      7.360881
  H      -3.435116     -5.579960      8.513131
  H      -3.442202     -3.852110      6.750572
  H      -1.140834     -3.410048      6.513065
  H      -1.511970     -4.015532      8.135750
  H      -0.878197     -6.535080      8.636241
  H       0.931938     -8.186654      8.358820
  H       3.376071     -8.113636      5.488473
  H       2.554445     -9.231562      6.592429
  H       3.506336     -9.733617      8.696261
  H       5.246619     -9.348399     10.426085
  H       6.773621     -7.385541     10.246322
  H       6.542199     -5.816124      8.322212
  H       4.791823     -6.197475      6.607009
  H       2.444093     -5.970186      4.996790
  H       0.628774     -4.317563      5.273062
  N      -4.287277     -2.451193      4.799581
  N      -3.596559     -1.551133      5.528053
  H      -4.044389     -0.639179      5.629441
  H      -2.585982     -1.467512      5.344873
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778404923117
  N      -3.175928     -3.293215      2.206398
  C      -2.881019     -4.233452      1.123008
  C      -2.682009     -5.636914      1.674136
  N      -3.717994     -5.957739      2.680782
  C      -5.020799     -6.308342      2.074245
  C      -6.142875     -5.996537      3.056044
  N      -5.910248     -4.685263      3.662320
  Mo     -4.058017     -4.022801      3.856926
  N      -2.918422     -5.030680      5.150633
  C      -2.303978     -6.269075      4.662969
  C      -3.241387     -6.951406      3.669708
  H      -2.091804     -6.974950      5.481267
  H      -1.326327     -6.072189      4.185824
  H      -4.120515     -7.328335      4.211247
  H      -2.752325     -7.804339      3.161488
  H      -7.102553     -6.029524      2.510085
  H      -6.202714     -6.788758      3.828825
  H      -5.138326     -5.676335      1.182644
  H      -5.040752     -7.367196      1.754003
  H      -1.957236     -3.962571      0.583635
  H      -3.690876     -4.233481      0.364844
  H      -1.712595     -5.675399      2.186160
  H      -2.674236     -6.389390      0.863245
  C      -3.146944     -1.473316      0.467235
  C      -2.891945     -1.883920      1.921693
  C      -1.461115     -1.467320      2.394758
  C      -0.344696     -2.359357      1.934171
  C      -0.045054     -3.526229      2.652682
  C       0.946685     -4.406301      2.222496
  C       1.692174     -4.140798      1.066099
  C       2.818948     -5.058071      0.635003
  C       4.149612     -4.655588      1.239898
  C       5.085072     -3.921427      0.500552
  C       6.293214     -3.516466      1.074395
  C       6.584464     -3.842952      2.400420
  C       5.659847     -4.578500      3.147612
  C       4.454862     -4.978502      2.570127
  C       1.406272     -2.968045      0.353868
  C       0.403075     -2.094603      0.777855
  C      -7.824780     -4.915747      5.254721
  C      -7.092043     -4.033492      4.241132
  C      -8.040694     -3.505930      3.132187
  C      -9.123591     -2.611052      3.670124
  C     -10.457735     -3.036198      3.753971
  C     -11.445805     -2.213074      4.291666
  C     -11.134239     -0.930724      4.764606
  C     -12.208795     -0.045924      5.357633
  C     -12.854875     -0.629063      6.597529
  C     -14.243477     -0.785888      6.682080
  C     -14.837800     -1.316616      7.830872
  C     -14.046208     -1.699994      8.914435
  C     -12.657504     -1.550816      8.840036
  C     -12.069181     -1.022881      7.691258
  C      -9.803307     -0.503310      4.682255
  C      -8.814405     -1.327986      4.143265
  C      -3.436599     -5.865026      7.445578
  C      -2.822419     -4.750947      6.588572
  C      -1.404039     -4.319946      7.066595
  C      -0.281761     -5.315572      6.934853
  C      -0.149902     -6.410223      7.805797
  C       0.877152     -7.339998      7.646784
  C       1.819280     -7.207889      6.616654
  C       2.957969     -8.195133      6.469510
  C       4.047900     -7.973887      7.498484
  C       4.200137     -8.844820      8.584129
  C       5.184507     -8.620904      9.550666
  C       6.034064     -7.518780      9.442124
  C       5.892784     -6.643519      8.360778
  C       4.907544     -6.870067      7.399686
  C       1.706516     -6.104226      5.764591
  C       0.678960     -5.174708      5.924956
  H      -4.160202     -1.762619      0.152742
  H      -2.428531     -1.927730     -0.229879
  H      -3.060083     -0.381399      0.370688
  H      -3.580728     -1.297328      2.548873
  H      -1.281513     -0.428440      2.073238
  H      -1.474402     -1.471038      3.495959
  H      -0.624864     -3.752269      3.549650
  H       1.150158     -5.310510      2.802126
  H       2.902450     -5.045553     -0.461901
  H       2.583361     -6.090575      0.935463
  H       4.863965     -3.666174     -0.538738
  H       7.011003     -2.946850      0.481006
  H       7.528641     -3.529944      2.849238
  H       5.880048     -4.843919      4.183846
  H       3.734139     -5.548997      3.160416
  H       1.981282     -2.733063     -0.545535
  H       0.198375     -1.188527      0.202005
  H      -7.121767     -5.281197      6.017427
  H      -8.616116     -4.342312      5.757766
  H      -8.299727     -5.785796      4.775440
  H      -6.702899     -3.152698      4.772692
  H      -7.414877     -2.953052      2.413754
  H      -8.494057     -4.352408      2.591926
  H     -10.721696     -4.032995      3.391395
  H     -12.476439     -2.571654      4.352905
  H     -11.766316      0.933618      5.602157
  H     -12.992927      0.144827      4.607336
  H     -14.866665     -0.487775      5.835141
  H     -15.922429     -1.432564      7.876502
  H     -14.506721     -2.115889      9.812247
  H     -12.030203     -1.850360      9.681900
  H     -10.982893     -0.920949      7.632797
  H      -9.540007      0.493545      5.045325
  H      -7.781967     -0.972909      4.089751
  H      -4.480087     -6.029073      7.139814
  H      -2.900456     -6.820217      7.355271
  H      -3.428308     -5.582265      8.508925
  H      -3.439902     -3.854573      6.746909
  H      -1.140731     -3.413819      6.499178
  H      -1.505185     -4.018913      8.123287
  H      -0.858929     -6.533522      8.626987
  H       0.957076     -8.178782      8.343162
  H       3.383818     -8.103237      5.458250
  H       2.574315     -9.221924      6.569708
  H       3.540301     -9.711584      8.671120
  H       5.288316     -9.311597     10.389722
  H       6.804585     -7.341959     10.194449
  H       6.554688     -5.780503      8.266026
  H       4.796730     -6.176735      6.561840
  H       2.438596     -5.965513      4.965194
  H       0.619339     -4.320622      5.247760
  N      -4.292611     -2.453832      4.798005
  N      -3.603473     -1.552886      5.526003
  H      -4.053206     -0.640655      5.618633
  H      -2.593417     -1.472658      5.341170
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778459866480
  N      -3.177628     -3.290329      2.180085
  C      -2.880408     -4.235461      1.102114
  C      -2.680525     -5.636241      1.660113
  N      -3.716297     -5.953677      2.667486
  C      -5.019954     -6.303237      2.063137
  C      -6.141101     -5.989544      3.045929
  N      -5.904566     -4.681096      3.656116
  Mo     -4.053055     -4.013591      3.839254
  N      -2.910612     -5.018754      5.132857
  C      -2.299974     -6.260610      4.649065
  C      -3.240221     -6.944525      3.659216
  H      -2.088863     -6.964201      5.469601
  H      -1.322455     -6.067633      4.170298
  H      -4.119244     -7.317587      4.203594
  H      -2.752850     -7.800118      3.153902
  H      -7.100169     -6.017120      2.498674
  H      -6.204777     -6.784051      3.816130
  H      -5.138020     -5.671220      1.171632
  H      -5.041995     -7.362264      1.743762
  H      -1.955305     -3.967006      0.563418
  H      -3.688529     -4.239000      0.342032
  H      -1.711577     -5.669506      2.173609
  H      -2.670623     -6.392323      0.852654
  C      -3.146999     -1.480643      0.430590
  C      -2.896323     -1.882054      1.888171
  C      -1.468037     -1.460140      2.363634
  C      -0.349869     -2.354766      1.912460
  C      -0.051439     -3.516546      2.639740
  C       0.942146     -4.398848      2.218966
  C       1.689845     -4.141595      1.061963
  C       2.818712     -5.061320      0.640107
  C       4.141913     -4.668813      1.267443
  C       5.073765     -3.896830      0.562716
  C       6.273127     -3.500425      1.159966
  C       6.558659     -3.871600      2.475650
  C       5.637664     -4.644558      3.188296
  C       4.442068     -5.037798      2.586662
  C       1.404609     -2.974278      0.340626
  C       0.400270     -2.097961      0.756168
  C      -7.808531     -4.916661      5.260960
  C      -7.083763     -4.031405      4.244529
  C      -8.039151     -3.503075      3.142132
  C      -9.122456     -2.612291      3.686297
  C     -10.457475     -3.036394      3.759857
  C     -11.447601     -2.215989      4.298034
  C     -11.137283     -0.937420      4.781716
  C     -12.214181     -0.055040      5.373962
  C     -12.857484     -0.637991      6.615513
  C     -14.246044     -0.793636      6.703414
  C     -14.838149     -1.322759      7.853983
  C     -14.044379     -1.705785      8.936107
  C     -12.655774     -1.557983      8.858309
  C     -12.069629     -1.031601      7.707673
  C      -9.805265     -0.511414      4.710356
  C      -8.814348     -1.333371      4.171094
  C      -3.432353     -5.845303      7.430231
  C      -2.814682     -4.735484      6.570189
  C      -1.395077     -4.309204      7.047938
  C      -0.276506     -5.309424      6.919502
  C      -0.145926     -6.398088      7.798042
  C       0.878860     -7.331253      7.644410
  C       1.820168     -7.208250      6.612511
  C       2.957746     -8.197697      6.472149
  C       4.047515     -7.971286      7.500286
  C       4.200078     -8.838326      8.588948
  C       5.183785     -8.610351      9.555145
  C       6.032652     -7.508054      9.443085
  C       5.891145     -6.636632      8.358706
  C       4.906310     -6.867054      7.398061
  C       1.707610     -6.111592      5.751628
  C       0.681937     -5.179041      5.905929
  H      -4.159419     -1.772297      0.115564
  H      -2.426862     -1.939188     -0.262015
  H      -3.060271     -0.389322      0.328182
  H      -3.588846     -1.293195      2.509427
  H      -1.287876     -0.423447      2.035366
  H      -1.486285     -1.456330      3.464568
  H      -0.633673     -3.735465      3.536795
  H       1.145596     -5.297011      2.807972
  H       2.915651     -5.041801     -0.455537
  H       2.575478     -6.094512      0.931661
  H       4.857884     -3.606199     -0.468341
  H       6.988658     -2.901440      0.593372
  H       7.495853     -3.564365      2.942716
  H       5.853701     -4.946280      4.215426
  H       3.723627     -5.637690      3.150033
  H       1.980385     -2.746316     -0.560093
  H       0.196017     -1.196712      0.172634
  H      -7.099650     -5.282971      6.017773
  H      -8.597058     -4.345690      5.771175
  H      -8.285563     -5.786311      4.783134
  H      -6.690648     -3.151752      4.774900
  H      -7.418096     -2.947470      2.421663
  H      -8.492960     -4.349485      2.602288
  H     -10.720935     -4.030053      3.388391
  H     -12.479046     -2.573706      4.350299
  H     -11.774853      0.926399      5.616529
  H     -12.999444      0.131368      4.623848
  H     -14.870867     -0.495728      5.857599
  H     -15.922772     -1.437693      7.902297
  H     -14.503154     -2.120305      9.835442
  H     -12.026813     -1.857451      9.698959
  H     -10.983392     -0.930717      7.646699
  H      -9.542591      0.482577      5.081658
  H      -7.781335     -0.978863      4.125477
  H      -4.476222     -6.006980      7.124546
  H      -2.899055     -6.802414      7.343060
  H      -3.423435     -5.559172      8.492644
  H      -3.429232     -3.836560      6.725786
  H      -1.127320     -3.404919      6.479677
  H      -1.496572     -4.006919      8.104239
  H      -0.854724     -6.513986      8.620602
  H       0.958160     -8.164956      8.346953
  H       3.383858     -8.113115      5.460373
  H       2.572752     -9.223225      6.579615
  H       3.540631     -9.705082      8.678846
  H       5.287698     -9.297897     10.396770
  H       6.802744     -7.327999     10.195082
  H       6.552333     -5.773358      8.261274
  H       4.795076     -6.176270      6.558186
  H       2.437431     -5.980973      4.948916
  H       0.623122     -4.331251      5.220669
  N      -4.283953     -2.437379      4.769070
  N      -3.585889     -1.544683      5.499882
  H      -4.013711     -0.620290      5.573431
  H      -2.571206     -1.490031      5.329880
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778508948682
  N      -3.186052     -3.296990      2.146872
  C      -2.884735     -4.244291      1.072615
  C      -2.684794     -5.643161      1.635340
  N      -3.720905     -5.959146      2.642421
  C      -5.025601     -6.305657      2.039067
  C      -6.146018     -5.992103      3.023071
  N      -5.905863     -4.687578      3.640146
  Mo     -4.054761     -4.017329      3.812824
  N      -2.913396     -5.022487      5.106573
  C      -2.305282     -6.266703      4.624640
  C      -3.246693     -6.949879      3.635059
  H      -2.095976     -6.969163      5.446554
  H      -1.327470     -6.076028      4.146034
  H      -4.126221     -7.320681      4.180115
  H      -2.760460     -7.806840      3.130944
  H      -7.104190     -6.012877      2.474025
  H      -6.214349     -6.790248      3.789117
  H      -5.143598     -5.671944      1.148799
  H      -5.050020     -7.364185      1.718205
  H      -1.957345     -3.976686      0.537081
  H      -3.689611     -4.249545      0.309059
  H      -1.716546     -5.672389      2.150710
  H      -2.672188     -6.401676      0.830199
  C      -3.148151     -1.492630      0.392322
  C      -2.905462     -1.889133      1.852462
  C      -1.480490     -1.463551      2.335135
  C      -0.357596     -2.354597      1.888637
  C      -0.057662     -3.515365      2.617046
  C       0.942786     -4.392543      2.202512
  C       1.695892     -4.131467      1.049805
  C       2.832954     -5.044403      0.634746
  C       4.142255     -4.665223      1.297851
  C       5.074678     -3.850540      0.643513
  C       6.259337     -3.467216      1.277156
  C       6.529120     -3.893139      2.579680
  C       5.607217     -4.708142      3.242165
  C       4.426672     -5.089122      2.603629
  C       1.408813     -2.965462      0.327052
  C       0.397886     -2.093845      0.736910
  C      -7.801006     -4.931296      5.254647
  C      -7.082699     -4.041230      4.237950
  C      -8.044847     -3.508810      3.143824
  C      -9.122424     -2.616350      3.696964
  C     -10.460016     -3.033054      3.765533
  C     -11.446202     -2.210759      4.308269
  C     -11.129143     -0.937516      4.801400
  C     -12.201414     -0.052900      5.398548
  C     -12.836632     -0.632288      6.646069
  C     -14.225147     -0.781021      6.746122
  C     -14.809915     -1.305702      7.902391
  C     -14.008770     -1.691195      8.978218
  C     -12.620213     -1.550410      8.888252
  C     -12.041377     -1.028428      7.731881
  C      -9.794403     -0.519241      4.735474
  C      -8.807433     -1.343174      4.192204
  C      -3.439401     -5.847871      7.404533
  C      -2.820061     -4.739317      6.544070
  C      -1.400634     -4.315125      7.023966
  C      -0.283495     -5.317672      6.901496
  C      -0.146675     -6.392266      7.796127
  C       0.879705     -7.325390      7.652955
  C       1.815716     -7.216873      6.614849
  C       2.957463     -8.203197      6.487083
  C       4.046702     -7.957871      7.511453
  C       4.206708     -8.812510      8.608795
  C       5.189487     -8.567378      9.571724
  C       6.030068     -7.460037      9.447585
  C       5.881084     -6.600790      8.354543
  C       4.897034     -6.848189      7.397306
  C       1.695053     -6.135896      5.735538
  C       0.668454     -5.202804      5.879708
  H      -4.158813     -1.785835      0.073063
  H      -2.424213     -1.952704     -0.295319
  H      -3.061579     -0.401593      0.287500
  H      -3.602780     -1.299398      2.467705
  H      -1.300872     -0.426428      2.007958
  H      -1.505835     -1.460082      3.435645
  H      -0.644051     -3.736215      3.510813
  H       1.148493     -5.287538      2.795594
  H       2.950404     -5.005335     -0.458302
  H       2.584542     -6.082557      0.903530
  H       4.871933     -3.516696     -0.377060
  H       6.975943     -2.834743      0.749649
  H       7.454789     -3.595409      3.074994
  H       5.810836     -5.053518      4.258001
  H       3.706218     -5.720684      3.128486
  H       1.988084     -2.734944     -0.570775
  H       0.193246     -1.193145      0.152710
  H      -7.087594     -5.300694      6.005663
  H      -8.586728     -4.363193      5.772369
  H      -8.280426     -5.798954      4.775629
  H      -6.686502     -3.163763      4.769533
  H      -7.428092     -2.953643      2.419313
  H      -8.505561     -4.352867      2.606357
  H     -10.729065     -4.022375      3.386572
  H     -12.479767     -2.562962      4.356232
  H     -11.759832      0.928805      5.635868
  H     -12.991465      0.131865      4.653173
  H     -14.855748     -0.481078      5.905325
  H     -15.894630     -1.415202      7.960213
  H     -14.461837     -2.102151      9.882063
  H     -11.985526     -1.851946      9.723838
  H     -10.955215     -0.933111      7.661594
  H      -9.526246      0.470548      5.114016
  H      -7.772217     -0.994510      4.150994
  H      -4.482519     -6.010595      7.096857
  H      -2.904923     -6.804663      7.320529
  H      -3.432856     -5.559612      8.466358
  H      -3.433315     -3.839173      6.698405
  H      -1.129225     -3.412399      6.454929
  H      -1.504518     -4.010673      8.079389
  H      -0.851545     -6.496122      8.623787
  H       0.965073     -8.146719      8.369231
  H       3.382247     -8.130257      5.473870
  H       2.577363     -9.228974      6.608688
  H       3.553650     -9.683044      8.708251
  H       5.299255     -9.245365     10.420323
  H       6.799451     -7.266482     10.196943
  H       6.535516     -5.733484      8.247721
  H       4.779533     -6.166421      6.550973
  H       2.418902     -6.017876      4.925587
  H       0.605211     -4.367488      5.179488
  N      -4.282770     -2.433867      4.731300
  N      -3.581994     -1.550112      5.470827
  H      -3.986201     -0.613868      5.521040
  H      -2.561932     -1.524228      5.326891
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778555669475
  N      -3.204762     -3.317676      2.102315
  C      -2.899254     -4.267310      1.032128
  C      -2.696675     -5.663339      1.600905
  N      -3.730518     -5.977670      2.610369
  C      -5.037805     -6.322616      2.012298
  C      -6.154823     -6.010392      3.000918
  N      -5.911354     -4.708656      3.622600
  Mo     -4.061194     -4.033143      3.778412
  N      -2.916017     -5.035963      5.070006
  C      -2.310414     -6.282440      4.589709
  C      -3.255068     -6.966773      3.603928
  H      -2.099437     -6.982386      5.413301
  H      -1.333990     -6.093363      4.107922
  H      -4.133396     -7.335204      4.152432
  H      -2.771088     -7.825573      3.100728
  H      -7.113839     -6.026742      2.453174
  H      -6.223999     -6.811313      3.763963
  H      -5.159149     -5.687953      1.123211
  H      -5.064637     -7.380839      1.690382
  H      -1.970734     -3.999340      0.498433
  H      -3.701780     -4.276332      0.266116
  H      -1.728045     -5.687027      2.116163
  H      -2.682063     -6.425597      0.799281
  C      -3.164678     -1.520942      0.339521
  C      -2.930415     -1.909514      1.803126
  C      -1.512186     -1.473049      2.295709
  C      -0.378215     -2.352104      1.853734
  C      -0.076087     -3.516197      2.576160
  C       0.939135     -4.379345      2.169048
  C       1.707111     -4.099427      1.030644
  C       2.864201     -4.992425      0.627891
  C       4.141845     -4.638278      1.362135
  C       5.082161     -3.764702      0.801311
  C       6.234329     -3.406201      1.505214
  C       6.463222     -3.915620      2.785552
  C       5.532703     -4.788693      3.355090
  C       4.384697     -5.144558      2.646230
  C       1.416940     -2.931007      0.313159
  C       0.389828     -2.074197      0.714588
  C      -7.792861     -4.957683      5.252932
  C      -7.085258     -4.065705      4.230459
  C      -8.058411     -3.535360      3.145755
  C      -9.125806     -2.635176      3.706557
  C     -10.467370     -3.038938      3.774784
  C     -11.445373     -2.208202      4.319780
  C     -11.115684     -0.939137      4.815305
  C     -12.178667     -0.045200      5.414836
  C     -12.798212     -0.607032      6.678388
  C     -14.185981     -0.745929      6.800768
  C     -14.756696     -1.252660      7.971916
  C     -13.942049     -1.629808      9.040560
  C     -12.554176     -1.498912      8.928293
  C     -11.989353     -0.994860      7.757086
  C      -9.776754     -0.534285      4.750491
  C      -8.798003     -1.366699      4.205489
  C      -3.438599     -5.858597      7.370988
  C      -2.822207     -4.751161      6.507104
  C      -1.402536     -4.326244      6.985804
  C      -0.286970     -5.331475      6.871270
  C      -0.139821     -6.384909      7.788986
  C       0.887506     -7.319025      7.658944
  C       1.812565     -7.234045      6.609176
  C       2.958088     -8.217689      6.495854
  C       4.052109     -7.944431      7.507970
  C       4.228346     -8.778997      8.618197
  C       5.215453     -8.508275      9.569834
  C       6.044170     -7.395016      9.421205
  C       5.878896     -6.555583      8.315162
  C       4.890444     -6.828337      7.369450
  C       1.679432     -6.176097      5.704124
  C       0.653745     -5.240292      5.836622
  H      -4.171643     -1.820675      0.014610
  H      -2.433717     -1.979763     -0.341524
  H      -3.083204     -0.429902      0.230956
  H      -3.636094     -1.321314      2.410287
  H      -1.338836     -0.433532      1.972741
  H      -1.546827     -1.472820      3.395727
  H      -0.672850     -3.749691      3.459865
  H       1.146718     -5.274864      2.760731
  H       3.024979     -4.909663     -0.457108
  H       2.610530     -6.041384      0.845329
  H       4.912165     -3.364936     -0.201390
  H       6.958083     -2.727283      1.050165
  H       7.363761     -3.636890      3.335230
  H       5.703900     -5.199392      4.352485
  H       3.655509     -5.819691      3.099786
  H       2.006694     -2.686608     -0.574123
  H       0.184809     -1.170196      0.135662
  H      -7.072852     -5.324837      5.998738
  H      -8.576408     -4.392061      5.776711
  H      -8.273277     -5.826772      4.777521
  H      -6.686703     -3.187414      4.758719
  H      -7.448774     -2.986476      2.410425
  H      -8.530087     -4.379832      2.618713
  H     -10.746568     -4.024467      3.393316
  H     -12.482354     -2.550399      4.366766
  H     -11.732723      0.938853      5.633586
  H     -12.978164      0.130663      4.677561
  H     -14.827162     -0.452352      5.965749
  H     -15.841077     -1.354635      8.047110
  H     -14.384164     -2.026646      9.956057
  H     -11.908962     -1.794078      9.758069
  H     -10.903784     -0.907176      7.669952
  H      -9.498652      0.452050      5.130842
  H      -7.759384     -1.028075      4.164837
  H      -4.481168     -6.025972      7.063933
  H      -2.900213     -6.813584      7.290769
  H      -3.432944     -5.566444      8.431705
  H      -3.435487     -3.850773      6.661053
  H      -1.128547     -3.426789      6.412654
  H      -1.507199     -4.015965      8.039377
  H      -0.837074     -6.470122      8.625345
  H       0.982413     -8.121811      8.394780
  H       3.376043     -8.164411      5.478580
  H       2.584398     -9.242685      6.641688
  H       3.584468     -9.653951      8.736747
  H       5.337985     -9.170794     10.428831
  H       6.816887     -7.181333     10.161604
  H       6.523663     -5.683609      8.189210
  H       4.759648     -6.161494      6.513260
  H       2.393271     -6.077805      4.882859
  H       0.584992     -4.422067      5.116892
  N      -4.282681     -2.440059      4.680178
  N      -3.583607     -1.567449      5.435047
  H      -3.957776     -0.617802      5.454353
  H      -2.558436     -1.577154      5.329036
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778601260012
  N      -3.209313     -3.328227      2.122967
  C      -2.903917     -4.270133      1.045740
  C      -2.698827     -5.669111      1.606168
  N      -3.731411     -5.990432      2.614371
  C      -5.038371     -6.335697      2.015916
  C      -6.156029     -6.030434      3.005748
  N      -5.919008     -4.727938      3.628905
  Mo     -4.069507     -4.052054      3.791319
  N      -2.921344     -5.055222      5.078915
  C      -2.312144     -6.298417      4.593815
  C      -3.254289     -6.981400      3.605086
  H      -2.099350     -7.000601      5.415058
  H      -1.336107     -6.104957      4.112818
  H      -4.132035     -7.354006      4.151705
  H      -2.768280     -7.837758      3.099577
  H      -7.115324     -6.051418      2.458471
  H      -6.220794     -6.832374      3.768019
  H      -5.161313     -5.698175      1.129082
  H      -5.063330     -7.392708      1.689498
  H      -1.977164     -3.996137      0.512272
  H      -3.707886     -4.275934      0.281307
  H      -1.729656     -5.695672      2.120128
  H      -2.683853     -6.426880      0.800204
  C      -3.182145     -1.520635      0.371132
  C      -2.940285     -1.917148      1.831443
  C      -1.521252     -1.478557      2.319829
  C      -0.384733     -2.348979      1.867413
  C      -0.072361     -3.516096      2.580872
  C       0.947057     -4.369895      2.164097
  C       1.708766     -4.077318      1.024478
  C       2.870318     -4.958351      0.608838
  C       4.150805     -4.599296      1.335719
  C       5.083453     -3.720722      0.769860
  C       6.239224     -3.358575      1.466065
  C       6.480562     -3.871305      2.742644
  C       5.558364     -4.750410      3.316647
  C       4.405691     -5.108133      2.616434
  C       1.407442     -2.906618      0.315617
  C       0.376727     -2.058953      0.726907
  C      -7.807715     -4.978924      5.250731
  C      -7.096936     -4.087497      4.229774
  C      -8.067223     -3.561468      3.140344
  C      -9.130443     -2.652068      3.694366
  C     -10.473708     -3.049297      3.767720
  C     -11.447218     -2.209597      4.307047
  C     -11.111072     -0.937931      4.791514
  C     -12.169198     -0.034530      5.385395
  C     -12.783646     -0.580160      6.658594
  C     -14.170893     -0.717599      6.788140
  C     -14.736965     -1.209642      7.967828
  C     -13.918118     -1.573184      9.037955
  C     -12.530682     -1.443533      8.918625
  C     -11.970490     -0.954252      7.738954
  C      -9.770430     -0.539580      4.721576
  C      -8.796162     -1.380951      4.182262
  C      -3.432633     -5.882757      7.380579
  C      -2.823178     -4.772237      6.515850
  C      -1.403471     -4.343062      6.991010
  C      -0.286648     -5.346999      6.877524
  C      -0.138883     -6.398780      7.796997
  C       0.888678     -7.332873      7.668621
  C       1.813214     -7.249843      6.618338
  C       2.959351     -8.233008      6.507098
  C       4.051369     -7.958340      7.521006
  C       4.231374     -8.795865      8.628411
  C       5.216990     -8.523566      9.581246
  C       6.040146     -7.405645      9.436776
  C       5.870839     -6.563064      8.333684
  C       4.884027     -6.837510      7.386838
  C       1.679749     -6.193228      5.711532
  C       0.654191     -5.257054      5.842823
  H      -4.188997     -1.822567      0.047880
  H      -2.451572     -1.971797     -0.315480
  H      -3.105771     -0.428578      0.268538
  H      -3.644801     -1.335001      2.445409
  H      -1.354182     -0.436464      2.001871
  H      -1.550387     -1.484352      3.420134
  H      -0.663779     -3.759589      3.465562
  H       1.161698     -5.268895      2.747969
  H       3.023575     -4.865762     -0.476468
  H       2.627154     -6.011487      0.818440
  H       4.903274     -3.318209     -0.229970
  H       6.956333     -2.675069      1.007364
  H       7.384514     -3.590749      3.285763
  H       5.739641     -5.163549      4.311184
  H       3.684276     -5.789649      3.072795
  H       1.992052     -2.652551     -0.572365
  H       0.163665     -1.152298      0.155040
  H      -7.091684     -5.340376      6.003145
  H      -8.597363     -4.414520      5.766690
  H      -8.281188     -5.851579      4.774829
  H      -6.704336     -3.206753      4.758457
  H      -7.454992     -3.019841      2.401745
  H      -8.542602     -4.407251      2.618689
  H     -10.757825     -4.036466      3.394214
  H     -12.485724     -2.546551      4.358123
  H     -11.720071      0.951070      5.590244
  H     -12.971968      0.134398      4.650098
  H     -14.815426     -0.434665      5.952033
  H     -15.821034     -1.310818      8.048470
  H     -14.356632     -1.958590      9.960051
  H     -11.882127     -1.728019      9.749535
  H     -10.885269     -0.867457      7.646663
  H      -9.487615      0.448731      5.093209
  H      -7.756045     -1.047400      4.137172
  H      -4.475195     -6.054988      7.076239
  H      -2.889663     -6.834993      7.298615
  H      -3.425559     -5.591202      8.441465
  H      -3.438985     -3.874092      6.673342
  H      -1.131910     -3.444365      6.415322
  H      -1.506507     -4.029836      8.043852
  H      -0.835806     -6.482667      8.633771
  H       0.984103     -8.134053      8.406138
  H       3.378996     -8.179368      5.490490
  H       2.586657     -9.258551      6.651708
  H       3.591782     -9.674406      8.743529
  H       5.342651     -9.188552     10.437888
  H       6.811598     -7.190705     10.178137
  H       6.511064     -5.687271      8.211051
  H       4.749451     -6.168220      6.533287
  H       2.393976     -6.095933      4.890468
  H       0.586996     -4.438706      5.123089
  N      -4.299153     -2.461696      4.695913
  N      -3.612670     -1.584993      5.456524
  H      -3.996053     -0.639021      5.475497
  H      -2.587131     -1.587009      5.356292
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778646991876
  N      -3.216127     -3.343270      2.115254
  C      -2.911780     -4.281458      1.034580
  C      -2.705020     -5.681936      1.590836
  N      -3.737265     -6.006089      2.598738
  C      -5.043789     -6.352832      1.999989
  C      -6.161123     -6.055033      2.992648
  N      -5.928288     -4.753121      3.618367
  Mo     -4.079958     -4.072196      3.779774
  N      -2.925643     -5.073009      5.062477
  C      -2.315935     -6.315758      4.576395
  C      -3.258313     -6.998394      3.587891
  H      -2.101361     -7.018833      5.396415
  H      -1.340762     -6.120517      4.094222
  H      -4.135409     -7.372499      4.134482
  H      -2.772508     -7.853798      3.080638
  H      -7.121765     -6.079821      2.447918
  H      -6.219622     -6.858974      3.753298
  H      -5.169308     -5.712323      1.115679
  H      -5.066177     -7.408674      1.669390
  H      -1.986010     -4.005180      0.500613
  H      -3.716614     -4.286736      0.271064
  H      -1.735829     -5.709471      2.104664
  H      -2.689892     -6.437989      0.783352
  C      -3.194413     -1.531791      0.366107
  C      -2.952376     -1.930761      1.825862
  C      -1.536474     -1.487627      2.316305
  C      -0.394496     -2.349652      1.861387
  C      -0.077717     -3.520452      2.567396
  C       0.950705     -4.363263      2.150189
  C       1.717260     -4.055746      1.017835
  C       2.892749     -4.920189      0.606281
  C       4.155213     -4.565922      1.366066
  C       5.073658     -3.640641      0.853579
  C       6.210151     -3.281963      1.582368
  C       6.446263     -3.845145      2.838552
  C       5.538297     -4.770860      3.359382
  C       4.404593     -5.124769      2.626886
  C       1.409341     -2.883632      0.314641
  C       0.369873     -2.046801      0.726183
  C      -7.808076     -5.010815      5.249925
  C      -7.107193     -4.118269      4.223163
  C      -8.086200     -3.600315      3.137794
  C      -9.141430     -2.681780      3.691928
  C     -10.487949     -3.067053      3.768317
  C     -11.453817     -2.215793      4.303453
  C     -11.106308     -0.944531      4.780779
  C     -12.156184     -0.029104      5.370206
  C     -12.754560     -0.547889      6.662286
  C     -14.140359     -0.679904      6.811906
  C     -14.692560     -1.146065      8.008581
  C     -13.861059     -1.488948      9.075744
  C     -12.474974     -1.364805      8.936344
  C     -11.928630     -0.901251      7.739915
  C      -9.762160     -0.558422      4.708689
  C      -8.795614     -1.411151      4.173414
  C      -3.428872     -5.898666      7.366712
  C      -2.824273     -4.787801      6.499171
  C      -1.404938     -4.353998      6.971209
  C      -0.288492     -5.359224      6.864184
  C      -0.136402     -6.399347      7.796242
  C       0.890332     -7.335349      7.675257
  C       1.808673     -7.267002      6.618415
  C       2.954689     -8.250908      6.514501
  C       4.052059     -7.961282      7.518521
  C       4.249414     -8.791357      8.628589
  C       5.240783     -8.504845      9.571390
  C       6.052125     -7.380051      9.413944
  C       5.865173     -6.544729      8.308124
  C       4.872734     -6.833288      7.371574
  C       1.670342     -6.222403      5.698453
  C       0.647098     -5.282724      5.824054
  H      -4.199033     -1.837814      0.039890
  H      -2.460314     -1.976912     -0.320711
  H      -3.123816     -0.439010      0.266767
  H      -3.659646     -1.352802      2.440626
  H      -1.375192     -0.443583      2.001506
  H      -1.565661     -1.496683      3.416727
  H      -0.671254     -3.774250      3.448021
  H       1.169225     -5.264519      2.728994
  H       3.066677     -4.801308     -0.473382
  H       2.654660     -5.979647      0.787397
  H       4.897014     -3.198074     -0.129819
  H       6.916657     -2.562015      1.164826
  H       7.335610     -3.567502      3.406695
  H       5.716219     -5.222716      4.337547
  H       3.694217     -5.843746      3.041202
  H       1.997134     -2.618572     -0.568000
  H       0.152959     -1.137830      0.159396
  H      -7.087346     -5.363090      6.002170
  H      -8.601239     -4.450400      5.765009
  H      -8.275461     -5.889473      4.778994
  H      -6.717576     -3.233959      4.747809
  H      -7.479474     -3.067140      2.388479
  H      -8.568282     -4.449646      2.628159
  H     -10.780832     -4.053331      3.399272
  H     -12.495405     -2.542871      4.356067
  H     -11.704554      0.960397      5.549229
  H     -12.968756      0.124601      4.642478
  H     -14.794779     -0.413106      5.978192
  H     -15.775723     -1.243221      8.104793
  H     -14.288688     -1.854164     10.011070
  H     -11.816541     -1.633387      9.764775
  H     -10.844482     -0.818467      7.632501
  H      -9.470638      0.429313      5.075037
  H      -7.752838     -1.086378      4.125530
  H      -4.471009     -6.075903      7.063754
  H      -2.882346     -6.848963      7.286654
  H      -3.422118     -5.604640      8.426889
  H      -3.443351     -3.891728      6.656651
  H      -1.133418     -3.459352      6.388936
  H      -1.507424     -4.033392      8.021784
  H      -0.828884     -6.471914      8.637727
  H       0.989733     -8.126075      8.423435
  H       3.369021     -8.210271      5.495036
  H       2.584191     -9.274931      6.674759
  H       3.618951     -9.675128      8.753530
  H       5.380022     -9.164098     10.430355
  H       6.827861     -7.153997     10.147483
  H       6.495837     -5.663464      8.175550
  H       4.723433     -6.169392      6.516327
  H       2.380224     -6.136967      4.872216
  H       0.579296     -4.472019      5.095958
  N      -4.314218     -2.476277      4.672597
  N      -3.640178     -1.600690      5.445488
  H      -4.008048     -0.648119      5.440679
  H      -2.611882     -1.619179      5.380358
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778666977720
  N      -3.220081     -3.342948      2.127793
  C      -2.914833     -4.275182      1.041982
  C      -2.706012     -5.678564      1.590016
  N      -3.738042     -6.009143      2.596003
  C      -5.042750     -6.358043      1.994530
  C      -6.161064     -6.068395      2.988234
  N      -5.934547     -4.766194      3.615228
  Mo     -4.087890     -4.081476      3.785178
  N      -2.930361     -5.084468      5.063596
  C      -2.316096     -6.322432      4.572328
  C      -3.255924     -7.004007      3.581032
  H      -2.099263     -7.029251      5.388579
  H      -1.341313     -6.121734      4.091143
  H      -4.132158     -7.383633      4.125179
  H      -2.767156     -7.855519      3.070079
  H      -7.122614     -6.098730      2.445457
  H      -6.212567     -6.873762      3.747847
  H      -5.170035     -5.714064      1.112972
  H      -5.060865     -7.412520      1.659193
  H      -1.989901     -3.994665      0.509037
  H      -3.720116     -4.278658      0.278935
  H      -1.736918     -5.709245      2.103489
  H      -2.690642     -6.429979      0.778210
  C      -3.197740     -1.521783      0.388122
  C      -2.956958     -1.928664      1.845983
  C      -1.542011     -1.488300      2.340068
  C      -0.399947     -2.350075      1.884670
  C      -0.086853     -3.524139      2.586927
  C       0.941179     -4.366840      2.168244
  C       1.710117     -4.056837      1.038219
  C       2.885037     -4.921866      0.626170
  C       4.148729     -4.566005      1.383696
  C       5.070581     -3.650389      0.860344
  C       6.209826     -3.289088      1.583524
  C       6.445156     -3.840339      2.845115
  C       5.534119     -4.756898      3.376813
  C       4.397626     -5.113530      2.650068
  C       1.405238     -2.882013      0.338430
  C       0.366627     -2.044883      0.751515
  C      -7.817441     -5.028144      5.241984
  C      -7.116970     -4.134683      4.215826
  C      -8.095530     -3.621260      3.127265
  C      -9.147818     -2.697018      3.677140
  C     -10.493821     -3.080763      3.767674
  C     -11.455230     -2.222923      4.300239
  C     -11.103702     -0.946725      4.761005
  C     -12.149118     -0.025001      5.348362
  C     -12.738052     -0.529869      6.650296
  C     -14.122560     -0.664224      6.809595
  C     -14.666335     -1.118817      8.014583
  C     -13.827546     -1.447598      9.080437
  C     -12.442671     -1.320944      8.931460
  C     -11.904755     -0.868922      7.726855
  C      -9.759991     -0.561854      4.674610
  C      -8.797904     -1.421096      4.141676
  C      -3.430571     -5.923547      7.362696
  C      -2.830608     -4.805120      6.501697
  C      -1.414258     -4.365059      6.976885
  C      -0.292797     -5.364518      6.867157
  C      -0.140300     -6.412438      7.790617
  C       0.890204     -7.343644      7.664910
  C       1.811802     -7.262741      6.611490
  C       2.960436     -8.242820      6.501487
  C       4.060658     -7.951672      7.502011
  C       4.271787     -8.787610      8.605100
  C       5.266943     -8.499237      9.543402
  C       6.068101     -7.366848      9.388295
  C       5.867233     -6.525649      8.289346
  C       4.871212     -6.816131      7.357346
  C       1.673683     -6.209635      5.701231
  C       0.646861     -5.274639      5.832154
  H      -4.201660     -1.826470      0.058661
  H      -2.462489     -1.962709     -0.300128
  H      -3.127738     -0.428386      0.294721
  H      -3.664918     -1.354405      2.463354
  H      -1.379913     -0.443304      2.028655
  H      -1.571756     -1.500824      3.440685
  H      -0.681800     -3.780935      3.465784
  H       1.156651     -5.272038      2.741984
  H       3.059994     -4.801616     -0.453278
  H       2.647161     -5.981520      0.805756
  H       4.893612     -3.216886     -0.127031
  H       6.918724     -2.576589      1.157360
  H       7.336520     -3.560773      3.409172
  H       5.712031     -5.198696      4.359570
  H       3.686324     -5.827271      3.071946
  H       1.994695     -2.615039     -0.542494
  H       0.151237     -1.134315      0.186657
  H      -7.098417     -5.372902      5.999307
  H      -8.617134     -4.470913      5.750513
  H      -8.276296     -5.911643      4.771695
  H      -6.731947     -3.248453      4.740480
  H      -7.488010     -3.092988      2.375160
  H      -8.578759     -4.472635      2.622070
  H     -10.789730     -4.070975      3.411780
  H     -12.496607     -2.548581      4.364464
  H     -11.696512      0.966493      5.513299
  H     -12.967378      0.120380      4.625318
  H     -14.782658     -0.408745      5.976822
  H     -15.748622     -1.218101      8.118217
  H     -14.248543     -1.803867     10.022203
  H     -11.778561     -1.578650      9.758816
  H     -10.821491     -0.784307      7.612048
  H      -9.465357      0.429646      5.028080
  H      -7.755374     -1.097425      4.082494
  H      -4.471247     -6.104678      7.057092
  H      -2.879414     -6.870716      7.278618
  H      -3.427247     -5.634899      8.424406
  H      -3.455761     -3.913989      6.662944
  H      -1.146878     -3.467481      6.397136
  H      -1.519241     -4.048118      8.028325
  H      -0.835138     -6.494880      8.629149
  H       0.989626     -8.140795      8.406213
  H       3.371694     -8.198026      5.480887
  H       2.593978     -9.268507      6.660256
  H       3.649265     -9.677300      8.727912
  H       5.416949     -9.163071     10.397015
  H       6.846646     -7.139486     10.118450
  H       6.489987     -5.638486      8.158723
  H       4.710761     -6.148136      6.507306
  H       2.387374     -6.113842      4.879294
  H       0.578846     -4.456364      5.112901
  N      -4.330320     -2.491577      4.685435
  N      -3.670352     -1.610661      5.464386
  H      -4.057082     -0.665323      5.468936
  H      -2.642206     -1.606825      5.395598
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778690653428
  N      -3.225862     -3.350163      2.123659
  C      -2.916078     -4.278902      1.036478
  C      -2.705167     -5.683355      1.580775
  N      -3.738954     -6.018714      2.583556
  C      -5.041068     -6.369592      1.977717
  C      -6.161593     -6.088581      2.971405
  N      -5.940875     -4.788003      3.603335
  Mo     -4.097006     -4.095442      3.777006
  N      -2.937075     -5.098506      5.052742
  C      -2.319063     -6.333821      4.560523
  C      -3.255640     -7.015421      3.566315
  H      -2.101763     -7.042324      5.375272
  H      -1.343967     -6.129709      4.081310
  H      -4.131759     -7.399058      4.107799
  H      -2.763861     -7.863993      3.053373
  H      -7.123133     -6.121660      2.428858
  H      -6.208574     -6.897282      3.727828
  H      -5.169162     -5.721586      1.099229
  H      -5.054579     -7.422493      1.637252
  H      -1.990478     -3.994863      0.506595
  H      -3.719416     -4.283144      0.271294
  H      -1.737161     -5.713926      2.096284
  H      -2.686774     -6.432364      0.766846
  C      -3.204102     -1.526104      0.386709
  C      -2.967677     -1.934369      1.844877
  C      -1.556994     -1.489032      2.345560
  C      -0.409382     -2.344782      1.892402
  C      -0.094556     -3.519931      2.592096
  C       0.939892     -4.356009      2.175905
  C       1.712727     -4.038899      1.050441
  C       2.894537     -4.896593      0.642292
  C       4.148242     -4.545209      1.418753
  C       5.063243     -3.607355      0.923357
  C       6.193094     -3.249837      1.662781
  C       6.425434     -3.826891      2.913381
  C       5.521457     -4.765765      3.417207
  C       4.394469     -5.119084      2.674040
  C       1.405178     -2.863731      0.352553
  C       0.360837     -2.032728      0.763680
  C      -7.817833     -5.059042      5.235432
  C      -7.125926     -4.163251      4.205570
  C      -8.111279     -3.658304      3.119011
  C      -9.156778     -2.726009      3.668125
  C     -10.503198     -3.103961      3.773702
  C     -11.457378     -2.236249      4.303370
  C     -11.098012     -0.955827      4.745758
  C     -12.135961     -0.023914      5.329930
  C     -12.705086     -0.503420      6.650327
  C     -14.087079     -0.635648      6.832008
  C     -14.613193     -1.067039      8.053227
  C     -13.758988     -1.374374      9.113197
  C     -12.376528     -1.249632      8.942018
  C     -11.856234     -0.820798      7.721289
  C      -9.753615     -0.576772      4.644675
  C      -8.798755     -1.445933      4.114999
  C      -3.441042     -5.944990      7.348044
  C      -2.842213     -4.822240      6.491998
  C      -1.428314     -4.379903      6.971370
  C      -0.305956     -5.378605      6.863708
  C      -0.151529     -6.423688      7.790142
  C       0.879747     -7.354249      7.666148
  C       1.799651     -7.275845      6.610942
  C       2.949927     -8.254015      6.503073
  C       4.057916     -7.947387      7.490560
  C       4.293314     -8.778088      8.592613
  C       5.296923     -8.475246      9.517348
  C       6.082090     -7.333527      9.349421
  C       5.856676     -6.497270      8.251430
  C       4.852323     -6.802118      7.333206
  C       1.658844     -6.226179      5.697112
  C       0.631697     -5.291501      5.826833
  H      -4.205345     -1.834172      0.052286
  H      -2.464239     -1.962821     -0.299256
  H      -3.138299     -0.432239      0.295641
  H      -3.680974     -1.364305      2.460093
  H      -1.398242     -0.442627      2.037013
  H      -1.590438     -1.504035      3.446049
  H      -0.692562     -3.782847      3.466952
  H       1.157579     -5.262098      2.747526
  H       3.082618     -4.761718     -0.433246
  H       2.657902     -5.959072      0.805661
  H       4.888250     -3.153573     -0.055225
  H       6.896766     -2.519861      1.258085
  H       7.309334     -3.550048      3.490403
  H       5.698049     -5.227507      4.390983
  H       3.688645     -5.850633      3.074184
  H       1.996678     -2.591769     -0.525441
  H       0.143368     -1.121840      0.200131
  H      -7.095740     -5.392726      5.994753
  H      -8.623698     -4.507720      5.740790
  H      -8.266919     -5.949527      4.768913
  H      -6.745073     -3.273620      4.727384
  H      -7.508359     -3.138053      2.357689
  H      -8.599819     -4.513247      2.625116
  H     -10.805285     -4.097246      3.431809
  H     -12.499431     -2.557130      4.379665
  H     -11.683021      0.971480      5.468372
  H     -12.965325      0.105002      4.616566
  H     -14.759217     -0.397191      6.003839
  H     -15.693802     -1.165083      8.174149
  H     -14.166138     -1.712526     10.067651
  H     -11.700433     -1.490831      9.764636
  H     -10.774778     -0.737715      7.589522
  H      -9.452831      0.418012      4.983462
  H      -7.755626     -1.126528      4.043642
  H      -4.479978     -6.128976      7.038282
  H      -2.886372     -6.890055      7.263438
  H      -3.442587     -5.659030      8.410494
  H      -3.471268     -3.933888      6.653856
  H      -1.160400     -3.482112      6.392134
  H      -1.536471     -4.063568      8.022622
  H      -0.845528     -6.504343      8.629595
  H       0.981099     -8.148674      8.410120
  H       3.352989     -8.219498      5.478740
  H       2.588288     -9.278939      6.676702
  H       3.683101     -9.674868      8.725284
  H       5.465842     -9.135116     10.370507
  H       6.867028     -7.095002     10.069100
  H       6.466649     -5.602729      8.111074
  H       4.671877     -6.138112      6.484153
  H       2.370682     -6.133514      4.873228
  H       0.561839     -4.475448      5.105251
  N      -4.346482     -2.505294      4.673947
  N      -3.696886     -1.626841      5.465090
  H      -4.075137     -0.677893      5.454528
  H      -2.667441     -1.630044      5.417884
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778732157049
  N      -3.240995     -3.363255      2.118303
  C      -2.918463     -4.279469      1.024898
  C      -2.703853     -5.688561      1.555303
  N      -3.742919     -6.039098      2.547795
  C      -5.038408     -6.391169      1.928805
  C      -6.165496     -6.133431      2.921418
  N      -5.958991     -4.839352      3.570465
  Mo     -4.121696     -4.130223      3.757995
  N      -2.958593     -5.138206      5.025722
  C      -2.331421     -6.365819      4.527781
  C      -3.258688     -7.043591      3.522458
  H      -2.114735     -7.080982      5.337010
  H      -1.354719     -6.152538      4.055800
  H      -4.135370     -7.438464      4.054820
  H      -2.758865     -7.883429      3.002954
  H      -7.125815     -6.169962      2.377157
  H      -6.204196     -6.952781      3.666925
  H      -5.166771     -5.730256      1.060022
  H      -5.041484     -7.438801      1.572254
  H      -1.990299     -3.984849      0.505495
  H      -3.715658     -4.281824      0.253117
  H      -1.738932     -5.721319      2.076420
  H      -2.677370     -6.428376      0.733267
  C      -3.217132     -1.525070      0.395768
  C      -2.992975     -1.942959      1.853061
  C      -1.592439     -1.489459      2.372824
  C      -0.432667     -2.331211      1.923558
  C      -0.116443     -3.511677      2.613573
  C       0.931550     -4.332754      2.201362
  C       1.714746     -3.996732      1.088387
  C       2.909706     -4.839166      0.685893
  C       4.143172     -4.502407      1.501368
  C       5.043443     -3.521063      1.066597
  C       6.155050     -3.176236      1.838566
  C       6.383277     -3.809735      3.062397
  C       5.494608     -4.792438      3.505628
  C       4.385786     -5.133600      2.729717
  C       1.403948     -2.817600      0.398940
  C       0.347614     -2.000410      0.807383
  C      -7.825385     -5.136025      5.210134
  C      -7.151190     -4.232177      4.175669
  C      -8.150246     -3.743726      3.093532
  C      -9.178210     -2.791352      3.641124
  C     -10.524350     -3.155423      3.787463
  C     -11.459815     -2.264563      4.312294
  C     -11.081586     -0.974515      4.707945
  C     -12.100086     -0.019022      5.287630
  C     -12.617969     -0.440005      6.648930
  C     -13.992071     -0.566742      6.886409
  C     -14.472173     -0.945593      8.143408
  C     -13.579137     -1.204922      9.183975
  C     -12.204287     -1.084986      8.957451
  C     -11.729907     -0.708717      7.701152
  C      -9.736889     -0.609232      4.566459
  C      -8.800678     -1.501681      4.042622
  C      -3.472220     -6.008089      7.309984
  C      -2.875758     -4.873324      6.468427
  C      -1.467980     -4.426335      6.959641
  C      -0.342999     -5.422946      6.859602
  C      -0.183779     -6.458914      7.795517
  C       0.851279     -7.386299      7.679305
  C       1.768329     -7.315037      6.620954
  C       2.925380     -8.285692      6.522918
  C       4.054283     -7.928651      7.469586
  C       4.358748     -8.735675      8.572104
  C       5.385131     -8.385807      9.454523
  C       6.123425     -7.220304      9.243100
  C       5.828101     -6.406845      8.144487
  C       4.801459     -6.758486      7.269024
  C       1.620556     -6.276221      5.695780
  C       0.591493     -5.343268      5.819523
  H      -4.212079     -1.838352      0.047679
  H      -2.466480     -1.950114     -0.285748
  H      -3.159652     -0.429948      0.314526
  H      -3.718899     -1.384840      2.464633
  H      -1.439450     -0.439006      2.075087
  H      -1.636466     -1.514335      3.472738
  H      -0.723084     -3.791218      3.476999
  H       1.152302     -5.243382      2.764812
  H       3.124524     -4.670489     -0.379866
  H       2.675138     -5.907068      0.811672
  H       4.871041     -3.023205      0.109208
  H       6.847254     -2.411736      1.480567
  H       7.252739     -3.542709      3.665436
  H       5.670425     -5.297978      4.457490
  H       3.692115     -5.900376      3.082680
  H       2.001388     -2.531977     -0.470582
  H       0.127864     -1.086082      0.250334
  H      -7.098587     -5.444996      5.975322
  H      -8.647145     -4.600625      5.707246
  H      -8.249368     -6.041470      4.749030
  H      -6.781213     -3.336196      4.694247
  H      -7.556691     -3.242606      2.312379
  H      -8.652750     -4.604701      2.624938
  H     -10.841378     -4.155772      3.481536
  H     -12.502365     -2.574114      4.421639
  H     -11.647064      0.982993      5.364043
  H     -12.956661      0.073665      4.601527
  H     -14.694549     -0.366500      6.073470
  H     -15.547367     -1.040428      8.307492
  H     -13.950234     -1.502098     10.166361
  H     -11.498026     -1.289200      9.764589
  H     -10.654162     -0.629619      7.526993
  H      -9.421320      0.393079      4.867584
  H      -7.756999     -1.192863      3.938576
  H      -4.506778     -6.197967      6.989413
  H      -2.908998     -6.947791      7.222297
  H      -3.485712     -5.730957      8.374695
  H      -3.513613     -3.991710      6.633506
  H      -1.197832     -3.528068      6.382079
  H      -1.585305     -4.111171      8.010164
  H      -0.876728     -6.534338      8.636445
  H       0.957615     -8.172299      8.431504
  H       3.304527     -8.284789      5.488739
  H       2.580364     -9.307171      6.743271
  H       3.784761     -9.650593      8.738459
  H       5.607997     -9.027681     10.309028
  H       6.925604     -6.945458      9.930072
  H       6.400640     -5.493559      7.970912
  H       4.564496     -6.112685      6.420104
  H       2.329137     -6.191392      4.868292
  H       0.517183     -4.533968      5.090853
  N      -4.389807     -2.543763      4.654298
  N      -3.764939     -1.674373      5.476559
  H      -4.123898     -0.718270      5.439021
  H      -2.734460     -1.692890      5.477670
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778716412110
  N      -3.251641     -3.364061      2.119203
  C      -2.911479     -4.264425      1.018704
  C      -2.695612     -5.679864      1.531064
  N      -3.743715     -6.048961      2.507679
  C      -5.029797     -6.399340      1.868634
  C      -6.167337     -6.167940      2.855710
  N      -5.977462     -4.883323      3.527422
  Mo     -4.147792     -4.158241      3.738872
  N      -2.987406     -5.176249      4.999799
  C      -2.348729     -6.393982      4.495065
  C      -3.262091     -7.064503      3.472288
  H      -2.136281     -7.118394      5.297372
  H      -1.368267     -6.170280      4.035802
  H      -4.141165     -7.472992      3.990198
  H      -2.751323     -7.893072      2.945376
  H      -7.124204     -6.205283      2.305716
  H      -6.200953     -7.000696      3.586704
  H      -5.154688     -5.722171      1.011933
  H      -5.020889     -7.439913      1.492268
  H      -1.978521     -3.957646      0.515392
  H      -3.698945     -4.261872      0.236769
  H      -1.735644     -5.717552      2.060890
  H      -2.658336     -6.406933      0.698156
  C      -3.218564     -1.505917      0.418413
  C      -3.011156     -1.938862      1.873625
  C      -1.621242     -1.481447      2.417511
  C      -0.451143     -2.312189      1.973586
  C      -0.136825     -3.497917      2.654998
  C       0.919525     -4.309428      2.245102
  C       1.710244     -3.960755      1.141058
  C       2.908456     -4.798446      0.737525
  C       4.134111     -4.477582      1.572141
  C       5.022564     -3.470322      1.173562
  C       6.129755     -3.139507      1.957519
  C       6.365073     -3.813538      3.158172
  C       5.488969     -4.822615      3.564905
  C       4.384319     -5.150190      2.776842
  C       1.400998     -2.776127      0.460454
  C       0.338420     -1.966888      0.868640
  C      -7.835138     -5.212572      5.170106
  C      -7.178747     -4.297320      4.134238
  C      -8.190839     -3.825546      3.055929
  C      -9.201956     -2.854882      3.602576
  C     -10.543053     -3.210191      3.803449
  C     -11.459424     -2.299384      4.327872
  C     -11.066934     -0.997866      4.667378
  C     -12.065131     -0.022987      5.249689
  C     -12.519056     -0.388975      6.649619
  C     -13.880542     -0.514388      6.951915
  C     -14.302652     -0.845685      8.242596
  C     -13.363294     -1.057856      9.252565
  C     -12.000666     -0.938309      8.961668
  C     -11.584185     -0.609638      7.671885
  C      -9.726884     -0.640810      4.470439
  C      -8.809580     -1.553387      3.948284
  C      -3.520158     -6.078228      7.267076
  C      -2.923408     -4.928162      6.446902
  C      -1.524138     -4.477764      6.956734
  C      -0.395692     -5.471456      6.866810
  C      -0.236814     -6.502085      7.808650
  C       0.803760     -7.424511      7.702744
  C       1.725604     -7.353951      6.648472
  C       2.892088     -8.313965      6.564910
  C       4.041013     -7.898329      7.463328
  C       4.425756     -8.676831      8.560949
  C       5.475100     -8.273457      9.392253
  C       6.155345     -7.082420      9.134062
  C       5.778511     -6.296253      8.040500
  C       4.729443     -6.701096      7.216583
  C       1.575799     -6.322432      5.715245
  C       0.542122     -5.393982      5.829544
  H      -4.206856     -1.821156      0.053506
  H      -2.456551     -1.918811     -0.257860
  H      -3.166994     -0.409591      0.350501
  H      -3.750526     -1.393955      2.481170
  H      -1.470201     -0.427048      2.132962
  H      -1.678744     -1.518365      3.516396
  H      -0.751527     -3.791016      3.507747
  H       1.140967     -5.225206      2.800320
  H       3.137557     -4.607404     -0.321506
  H       2.671274     -5.868288      0.838143
  H       4.844423     -2.941582      0.233941
  H       6.812416     -2.354229      1.627316
  H       7.230839     -3.557824      3.771387
  H       5.673325     -5.360195      4.497249
  H       3.701008     -5.938691      3.101617
  H       2.002411     -2.481284     -0.403143
  H       0.119147     -1.048795      0.317682
  H      -7.105720     -5.494737      5.943033
  H      -8.675894     -4.697446      5.657049
  H      -8.228429     -6.133239      4.712133
  H      -6.822365     -3.395495      4.652184
  H      -7.607102     -3.342788      2.256240
  H      -8.706401     -4.691961      2.612435
  H     -10.871420     -4.219502      3.542101
  H     -12.498388     -2.601848      4.482132
  H     -11.617240      0.984133      5.263044
  H     -12.952509      0.033686      4.599966
  H     -14.619185     -0.351842      6.163006
  H     -15.368944     -0.940645      8.456986
  H     -13.688955     -1.318073     10.261199
  H     -11.258466     -1.106132      9.744572
  H     -10.517629     -0.531481      7.448025
  H      -9.400125      0.370679      4.725589
  H      -7.768954     -1.251507      3.801065
  H      -4.548810     -6.272549      6.930691
  H      -2.947764     -7.011934      7.174784
  H      -3.549862     -5.814363      8.334827
  H      -3.570909     -4.054165      6.615427
  H      -1.249911     -3.577445      6.384338
  H      -1.655393     -4.166723      8.006763
  H      -0.934362     -6.576981      8.645953
  H       0.910666     -8.205715      8.459871
  H       3.246090     -8.353665      5.522399
  H       2.568016     -9.328964      6.839118
  H       3.896987     -9.611512      8.763659
  H       5.760755     -8.893808     10.243965
  H       6.974873     -6.766339      9.781691
  H       6.304627     -5.362656      7.831480
  H       4.427076     -6.076948      6.372611
  H       2.286731     -6.240628      4.889504
  H       0.465494     -4.589233      5.095980
  N      -4.438689     -2.580934      4.642772
  N      -3.839771     -1.724697      5.499487
  H      -4.180885     -0.762671      5.443867
  H      -2.810640     -1.756290      5.546488
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778839177001
  N      -3.238201     -3.350229      2.115402
  C      -2.900436     -4.261631      1.022881
  C      -2.690057     -5.673180      1.548190
  N      -3.738128     -6.030984      2.528659
  C      -5.026957     -6.379709      1.894202
  C      -6.163790     -6.129101      2.877207
  N      -5.964457     -4.840219      3.538717
  Mo     -4.130443     -4.127295      3.744565
  N      -2.980722     -5.142733      5.017734
  C      -2.346116     -6.366095      4.520521
  C      -3.261342     -7.040374      3.501401
  H      -2.137477     -7.084712      5.328880
  H      -1.364265     -6.149688      4.061052
  H      -4.142080     -7.441359      4.022435
  H      -2.753083     -7.875006      2.981632
  H      -7.118926     -6.160770      2.323727
  H      -6.209656     -6.955099      3.615143
  H      -5.147092     -5.711927      1.029490
  H      -5.025316     -7.424588      1.530049
  H      -1.966180     -3.962494      0.517298
  H      -3.687805     -4.260977      0.240936
  H      -1.729661     -5.708910      2.077390
  H      -2.655409     -6.407425      0.721365
  C      -3.196369     -1.504066      0.403020
  C      -2.987714     -1.928452      1.860489
  C      -1.591701     -1.477086      2.397465
  C      -0.429670     -2.320040      1.955840
  C      -0.120290     -3.500620      2.647879
  C       0.924696     -4.326731      2.238181
  C       1.710281     -3.996757      1.124744
  C       2.893148     -4.853395      0.716250
  C       4.142196     -4.520610      1.510020
  C       5.050975     -3.562107      1.043311
  C       6.180984     -3.222271      1.790341
  C       6.419674     -3.838684      3.020839
  C       5.522972     -4.799103      3.495341
  C       4.395436     -5.135133      2.744402
  C       1.408734     -2.814492      0.436010
  C       0.356231     -1.991734      0.843058
  C      -7.832199     -5.153087      5.172732
  C      -7.162157     -4.242511      4.141265
  C      -8.164179     -3.759347      3.058635
  C      -9.187922     -2.803886      3.608972
  C     -10.525790     -3.177636      3.798976
  C     -11.454735     -2.286275      4.334332
  C     -11.078506     -0.985837      4.696192
  C     -12.089371     -0.031153      5.290929
  C     -12.572387     -0.446947      6.666695
  C     -13.939422     -0.582487      6.937533
  C     -14.386561     -0.959463      8.207094
  C     -13.467056     -1.207805      9.227109
  C     -12.099020     -1.078370      8.967491
  C     -11.657598     -0.704123      7.698600
  C      -9.742300     -0.610109      4.508818
  C      -8.812413     -1.503353      3.975409
  C      -3.520088     -6.030553      7.289472
  C      -2.917066     -4.888037      6.463087
  C      -1.515618     -4.441896      6.971731
  C      -0.386820     -5.434407      6.875917
  C      -0.235725     -6.479435      7.802753
  C       0.804240     -7.401670      7.689194
  C       1.736008     -7.313833      6.645308
  C       2.899417     -8.277248      6.553642
  C       4.033433     -7.898827      7.486590
  C       4.370382     -8.702715      8.581609
  C       5.404423     -8.336348      9.448158
  C       6.117735     -7.157072      9.228446
  C       5.789430     -6.345841      8.137603
  C       4.755222     -6.713934      7.278003
  C       1.596061     -6.266026      5.728875
  C       0.560194     -5.340662      5.847736
  H      -4.188459     -1.814816      0.044528
  H      -2.439829     -1.927878     -0.272655
  H      -3.136348     -0.408776      0.326564
  H      -3.720835     -1.373743      2.466570
  H      -1.432960     -0.425825      2.106114
  H      -1.647710     -1.506969      3.496488
  H      -0.731741     -3.779103      3.507799
  H       1.141106     -5.238568      2.801736
  H       3.095083     -4.698778     -0.354094
  H       2.650201     -5.917634      0.856558
  H       4.871163     -3.078965      0.079775
  H       6.879052     -2.475218      1.407783
  H       7.303296     -3.576202      3.605004
  H       5.708329     -5.293114      4.451391
  H       3.696303     -5.885013      3.122272
  H       2.007750     -2.532854     -0.433689
  H       0.142659     -1.076016      0.286008
  H      -7.106677     -5.451479      5.943309
  H      -8.663680     -4.627370      5.663956
  H      -8.241202     -6.064454      4.710034
  H      -6.799220     -3.344784      4.662169
  H      -7.573808     -3.262278      2.272771
  H      -8.670988     -4.621559      2.597223
  H     -10.841436     -4.186719      3.521613
  H     -12.490338     -2.603983      4.480303
  H     -11.640822      0.974022      5.349676
  H     -12.961982      0.051107      4.623979
  H     -14.662573     -0.391119      6.140740
  H     -15.456795     -1.061629      8.397127
  H     -13.812360     -1.503697     10.219238
  H     -11.372269     -1.273868      9.758417
  H     -10.586956     -0.618404      7.498372
  H      -9.428195      0.400875      4.781283
  H      -7.774575     -1.187843      3.837898
  H      -4.550410     -6.219893      6.955361
  H      -2.953204     -6.968004      7.200820
  H      -3.546466     -5.761555      8.356023
  H      -3.558082     -4.008632      6.627172
  H      -1.242311     -3.538608      6.403893
  H      -1.645179     -4.135526      8.023474
  H      -0.940144     -6.567459      8.632953
  H       0.903063     -8.196953      8.432641
  H       3.271794     -8.289077      5.516966
  H       2.563305     -9.297608      6.791195
  H       3.816083     -9.628472      8.754848
  H       5.652556     -8.976298     10.297116
  H       6.925677     -6.869632      9.903396
  H       6.341853     -5.421347      7.958145
  H       4.492328     -6.069957      6.435525
  H       2.314262     -6.169442      4.911234
  H       0.487715     -4.526182      5.124333
  N      -4.412055     -2.549652      4.653186
  N      -3.792248     -1.686298      5.486640
  H      -4.155367     -0.731862      5.455305
  H      -2.761911     -1.702214      5.492441
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778898493320
  N      -3.245651     -3.360382      2.107349
  C      -2.903492     -4.270374      1.014641
  C      -2.695754     -5.682622      1.539779
  N      -3.744604     -6.041280      2.519037
  C      -5.034482     -6.386581      1.884431
  C      -6.172689     -6.133662      2.865648
  N      -5.970959     -4.846441      3.530157
  Mo     -4.135662     -4.138307      3.736790
  N      -2.991833     -5.156722      5.012878
  C      -2.357329     -6.380223      4.514314
  C      -3.271049     -7.052010      3.491909
  H      -2.151091     -7.099479      5.322542
  H      -1.374404     -6.164084      4.057172
  H      -4.153101     -7.452657      4.010988
  H      -2.762474     -7.886755      2.972690
  H      -7.125587     -6.159542      2.307962
  H      -6.226239     -6.960737      3.601803
  H      -5.152068     -5.718608      1.019513
  H      -5.035645     -7.431410      1.520054
  H      -1.966896     -3.970550      0.513699
  H      -3.687344     -4.267081      0.229318
  H      -1.735795     -5.719403      2.069932
  H      -2.660044     -6.416193      0.712318
  C      -3.195409     -1.511412      0.398457
  C      -2.993743     -1.938237      1.856235
  C      -1.600291     -1.487818      2.401113
  C      -0.435805     -2.326426      1.958308
  C      -0.128134     -3.511719      2.643192
  C       0.919266     -4.334015      2.232150
  C       1.710792     -3.993837      1.126272
  C       2.897409     -4.844633      0.718169
  C       4.144120     -4.510589      1.514134
  C       5.057268     -3.555586      1.048487
  C       6.183591     -3.214658      1.800709
  C       6.415083     -3.827524      3.034347
  C       5.513662     -4.784189      3.507788
  C       4.389128     -5.120021      2.752359
  C       1.411434     -2.806637      0.444961
  C       0.355257     -1.988615      0.851940
  C      -7.842988     -5.156833      5.160007
  C      -7.168234     -4.246253      4.131382
  C      -8.166913     -3.756444      3.048502
  C      -9.185506     -2.796143      3.600142
  C     -10.522747     -3.167431      3.800623
  C     -11.446247     -2.274051      4.342071
  C     -11.065073     -0.973740      4.699844
  C     -12.068885     -0.016542      5.302802
  C     -12.550812     -0.438900      6.676715
  C     -13.917666     -0.568374      6.951088
  C     -14.362745     -0.951151      8.219695
  C     -13.441247     -1.211523      9.234978
  C     -12.073319     -1.088204      8.971666
  C     -11.634036     -0.708032      7.703805
  C      -9.729965     -0.600397      4.501177
  C      -8.805500     -1.495639      3.961594
  C      -3.529368     -6.045915      7.285754
  C      -2.928289     -4.902976      6.458457
  C      -1.527661     -4.453552      6.968730
  C      -0.395025     -5.441913      6.875066
  C      -0.242255     -6.485874      7.802495
  C       0.802350     -7.403590      7.692650
  C       1.736681     -7.312736      6.651678
  C       2.903956     -8.271926      6.564046
  C       4.038195     -7.885681      7.493739
  C       4.378267     -8.685197      8.591065
  C       5.413052     -8.314411      9.454855
  C       6.124427     -7.135033      9.229897
  C       5.793296     -6.328282      8.136582
  C       4.758181     -6.700639      7.279840
  C       1.594760     -6.265979      5.734023
  C       0.555432     -5.344056      5.850107
  H      -4.186049     -1.821539      0.035520
  H      -2.435936     -1.934489     -0.274450
  H      -3.134554     -0.416064      0.323594
  H      -3.729179     -1.384340      2.460091
  H      -1.441831     -0.434637      2.116885
  H      -1.661997     -1.524521      3.499595
  H      -0.743268     -3.796454      3.498830
  H       1.133966     -5.249231      2.790606
  H       3.098776     -4.689911     -0.352227
  H       2.657593     -5.909758      0.858164
  H       4.883333     -3.074950      0.082640
  H       6.884975     -2.470045      1.419434
  H       7.296293     -3.564900      3.622030
  H       5.692147     -5.275315      4.466572
  H       3.686479     -5.866878      3.129414
  H       2.016502     -2.516228     -0.417678
  H       0.144993     -1.067566      0.302448
  H      -7.119479     -5.460198      5.930599
  H      -8.672766     -4.629360      5.652102
  H      -8.255066     -6.065195      4.694163
  H      -6.803819     -3.350499      4.654712
  H      -7.573365     -3.261428      2.263760
  H      -8.679288     -4.614765      2.585990
  H     -10.842523     -4.176192      3.526898
  H     -12.481143     -2.590342      4.495938
  H     -11.613130      0.985018      5.367254
  H     -12.942043      0.077011      4.637936
  H     -14.642329     -0.366934      6.158137
  H     -15.432899     -1.048317      8.412734
  H     -13.784988     -1.512045     10.226247
  H     -11.345077     -1.292772      9.758904
  H     -10.563647     -0.627071      7.500351
  H      -9.411864      0.410256      4.770201
  H      -7.767983     -1.182419      3.816931
  H      -4.559016     -6.238437      6.951330
  H      -2.959486     -6.981671      7.198816
  H      -3.556791     -5.775617      8.351893
  H      -3.569641     -4.023950      6.622838
  H      -1.256398     -3.548768      6.402251
  H      -1.659175     -4.147736      8.020436
  H      -0.948496     -6.576237      8.630830
  H       0.901945     -8.198728      8.436123
  H       3.274983     -8.289469      5.526925
  H       2.571341     -9.291972      6.807985
  H       3.825935     -9.611320      8.768657
  H       5.663393     -8.951074     10.305628
  H       6.933077     -6.844073      9.902481
  H       6.344104     -5.403682      7.952839
  H       4.494729     -6.059650      6.435262
  H       2.314759     -6.165861      4.918288
  H       0.483129     -4.529401      5.127071
  N      -4.417652     -2.563451      4.650399
  N      -3.800449     -1.699212      5.483398
  H      -4.178578     -0.750599      5.469927
  H      -2.770057     -1.702579      5.477581
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778971179503
  N      -3.239433     -3.367764      2.103917
  C      -2.886674     -4.276881      1.013151
  C      -2.690754     -5.691281      1.538035
  N      -3.750068     -6.048643      2.506704
  C      -5.035744     -6.387124      1.859212
  C      -6.184352     -6.130356      2.827758
  N      -5.982465     -4.847238      3.500051
  Mo     -4.146027     -4.146907      3.723664
  N      -3.021133     -5.171399      5.011341
  C      -2.385720     -6.396618      4.517087
  C      -3.290678     -7.063023      3.482925
  H      -2.191113     -7.117355      5.326726
  H      -1.396989     -6.183132      4.071304
  H      -4.179631     -7.461608      3.991792
  H      -2.779206     -7.898450      2.967862
  H      -7.129341     -6.145449      2.256217
  H      -6.256167     -6.960221      3.559272
  H      -5.140678     -5.717588      0.993834
  H      -5.038457     -7.431443      1.493504
  H      -1.942371     -3.979379      0.525454
  H      -3.659844     -4.267337      0.217525
  H      -1.735768     -5.733326      2.077050
  H      -2.649653     -6.422957      0.709155
  C      -3.164347     -1.514925      0.400214
  C      -2.979971     -1.946240      1.859081
  C      -1.590896     -1.501996      2.419762
  C      -0.425296     -2.340269      1.979804
  C      -0.125494     -3.531226      2.658576
  C       0.921774     -4.354149      2.248315
  C       1.721512     -4.008104      1.150839
  C       2.908349     -4.859677      0.747042
  C       4.158594     -4.508697      1.528521
  C       5.060379     -3.549303      1.049535
  C       6.186791     -3.190706      1.793348
  C       6.430690     -3.790864      3.030928
  C       5.540251     -4.751187      3.517779
  C       4.414655     -5.103398      2.771403
  C       1.430585     -2.815261      0.475618
  C       0.374365     -1.996735      0.881061
  C      -7.853652     -5.160210      5.129748
  C      -7.180870     -4.248163      4.100978
  C      -8.180740     -3.757163      3.019383
  C      -9.193287     -2.792334      3.574032
  C     -10.524557     -3.167422      3.806463
  C     -11.440299     -2.273340      4.359731
  C     -11.057494     -0.967997      4.697672
  C     -12.050929     -0.010219      5.317049
  C     -12.514728     -0.437225      6.695404
  C     -13.877608     -0.564123      6.989584
  C     -14.304531     -0.951568      8.263087
  C     -13.368434     -1.219262      9.263080
  C     -12.004254     -1.098420      8.979778
  C     -11.583206     -0.713440      7.707232
  C      -9.729261     -0.590409      4.465181
  C      -8.812341     -1.486438      3.913856
  C      -3.572862     -6.057616      7.283183
  C      -2.966493     -4.916343      6.457452
  C      -1.568854     -4.465473      6.976821
  C      -0.433047     -5.450651      6.887839
  C      -0.285891     -6.499168      7.810473
  C       0.762061     -7.414008      7.704272
  C       1.704572     -7.316222      6.671815
  C       2.873677     -8.273201      6.589377
  C       4.022319     -7.865527      7.492541
  C       4.394735     -8.655569      8.586289
  C       5.445561     -8.270923      9.424351
  C       6.140979     -7.086669      9.176976
  C       5.777151     -6.289008      8.087419
  C       4.726127     -6.675147      7.256492
  C       1.567823     -6.264632      5.758245
  C       0.526659     -5.344417      5.872078
  H      -4.152283     -1.821139      0.026912
  H      -2.399366     -1.939564     -0.265456
  H      -3.098603     -0.419694      0.328088
  H      -3.719238     -1.391104      2.457074
  H      -1.428175     -0.447170      2.144376
  H      -1.663661     -1.546213      3.517323
  H      -0.747151     -3.819097      3.508958
  H       1.131231     -5.273195      2.802101
  H       3.099695     -4.724986     -0.327917
  H       2.672103     -5.922411      0.909464
  H       4.877357     -3.078796      0.080405
  H       6.879473     -2.443144      1.402046
  H       7.312635     -3.515541      3.611610
  H       5.727245     -5.232529      4.479790
  H       3.720177     -5.852578      3.158966
  H       2.044670     -2.518806     -0.378585
  H       0.172504     -1.069532      0.338775
  H      -7.128829     -5.462219      5.899683
  H      -8.684216     -4.635189      5.622990
  H      -8.263535     -6.069283      4.663337
  H      -6.817408     -3.352016      4.624393
  H      -7.587807     -3.265973      2.231896
  H      -8.699475     -4.613924      2.561023
  H     -10.846067     -4.179987      3.549363
  H     -12.470010     -2.593499      4.538392
  H     -11.590676      0.989430      5.379209
  H     -12.932259      0.090107      4.663856
  H     -14.613491     -0.356213      6.208715
  H     -15.371889     -1.046610      8.471971
  H     -13.698026     -1.523705     10.257942
  H     -11.264799     -1.308328      9.755053
  H     -10.515932     -0.634551      7.487359
  H      -9.409548      0.424005      4.717723
  H      -7.779259     -1.170379      3.745759
  H      -4.600162     -6.251619      6.942317
  H      -3.001602     -6.993040      7.202415
  H      -3.607171     -5.784737      8.348343
  H      -3.607655     -4.036347      6.616689
  H      -1.296595     -3.558760      6.413879
  H      -1.706500     -4.161720      8.028392
  H      -0.998454     -6.595555      8.632546
  H       0.856148     -8.214542      8.442668
  H       3.229392     -8.316600      5.547494
  H       2.546669     -9.287385      6.863409
  H       3.855572     -9.585814      8.782116
  H       5.720633     -8.900689     10.272616
  H       6.962066     -6.784754      9.829353
  H       6.314616     -5.360154      7.886445
  H       4.439677     -6.039530      6.415378
  H       2.293532     -6.157395      4.948169
  H       0.459320     -4.524864      5.154493
  N      -4.434663     -2.575283      4.641109
  N      -3.821925     -1.712511      5.477463
  H      -4.208756     -0.767535      5.479755
  H      -2.791489     -1.710810      5.473007
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778983963711
  N      -3.239503     -3.372735      2.109208
  C      -2.887190     -4.282488      1.018653
  C      -2.691699     -5.696341      1.544895
  N      -3.750730     -6.052202      2.513805
  C      -5.036756     -6.390429      1.867176
  C      -6.185642     -6.131571      2.834600
  N      -5.982943     -4.847958      3.505608
  Mo     -4.146043     -4.149433      3.729620
  N      -3.022325     -5.173901      5.018930
  C      -2.386960     -6.399291      4.524663
  C      -3.292347     -7.065655      3.491178
  H      -2.192258     -7.119753      5.334575
  H      -1.398351     -6.185746      4.078481
  H      -4.181914     -7.462651      4.000258
  H      -2.781756     -7.902377      2.977282
  H      -7.129570     -6.145633      2.261044
  H      -6.260395     -6.960495      3.566831
  H      -5.141147     -5.722635      1.000375
  H      -5.040642     -7.435429      1.503242
  H      -1.942785     -3.985660      0.530835
  H      -3.660282     -4.272823      0.223004
  H      -1.736782     -5.738081      2.083933
  H      -2.650708     -6.429122      0.716942
  C      -3.162825     -1.521148      0.404048
  C      -2.979441     -1.951414      1.863432
  C      -1.590539     -1.507284      2.424753
  C      -0.423771     -2.343751      1.984577
  C      -0.123587     -3.536024      2.661036
  C       0.925704     -4.356568      2.250914
  C       1.727194     -4.006559      1.156003
  C       2.917234     -4.854707      0.753735
  C       4.165368     -4.497961      1.535947
  C       5.061376     -3.531599      1.060152
  C       6.185907     -3.169276      1.804942
  C       6.433815     -3.772373      3.040291
  C       5.549471     -4.739929      3.523856
  C       4.425541     -5.095810      2.776636
  C       1.435727     -2.812716      0.482906
  C       0.377435     -1.996694      0.887966
  C      -7.852014     -5.157367      5.138080
  C      -7.180902     -4.247791      4.106168
  C      -8.181760     -3.760464      3.023934
  C      -9.194422     -2.794299      3.576019
  C     -10.525525     -3.169501      3.809722
  C     -11.442145     -2.274087      4.359246
  C     -11.060517     -0.967050      4.692066
  C     -12.055265     -0.007008      5.305892
  C     -12.524054     -0.429471      6.683939
  C     -13.887972     -0.554657      6.973938
  C     -14.319355     -0.937785      8.247282
  C     -13.386778     -1.202639      9.251275
  C     -12.021556     -1.083457      8.972190
  C     -11.596018     -0.702929      7.699814
  C      -9.732489     -0.589427      4.458649
  C      -8.814588     -1.486881      3.911034
  C      -3.571170     -6.058861      7.291336
  C      -2.965589     -4.918081      6.464468
  C      -1.567176     -4.468016      6.982545
  C      -0.432697     -5.454477      6.891878
  C      -0.285924     -6.503671      7.813773
  C       0.759805     -7.420856      7.704973
  C       1.700070     -7.325167      6.670284
  C       2.866469     -8.285017      6.584893
  C       4.023852     -7.873832      7.475264
  C       4.406174     -8.660072      8.568439
  C       5.464972     -8.273039      9.395335
  C       6.158576     -7.089933      9.137299
  C       5.784748     -6.296092      8.048369
  C       4.725878     -6.684744      7.228554
  C       1.563684     -6.272733      5.757512
  C       0.524960     -5.350131      5.874055
  H      -4.150594     -1.827545      0.030414
  H      -2.397460     -1.946467     -0.260717
  H      -3.096812     -0.425980      0.330961
  H      -3.718562     -1.395241      2.460590
  H      -1.428939     -0.451952      2.150438
  H      -1.663859     -1.552532      3.522263
  H      -0.746581     -3.826319      3.509472
  H       1.134377     -5.277327      2.802232
  H       3.108501     -4.721503     -0.321481
  H       2.684563     -5.917955      0.918056
  H       4.875521     -3.058655      0.092740
  H       6.874159     -2.416317      1.416142
  H       7.314465     -3.493944      3.621494
  H       5.739466     -5.223872      4.483956
  H       3.735931     -5.850948      3.161490
  H       2.050815     -2.513601     -0.369659
  H       0.174587     -1.069041      0.346809
  H      -7.125619     -5.458311      5.906949
  H      -8.681249     -4.630997      5.632159
  H      -8.263492     -6.067081      4.674216
  H      -6.817627     -3.349843      4.626637
  H      -7.589302     -3.271444      2.234723
  H      -8.700568     -4.618693      2.568334
  H     -10.846405     -4.183139      3.556005
  H     -12.471656     -2.594570      4.538454
  H     -11.594317      0.992452      5.366616
  H     -12.934296      0.092647      4.649480
  H     -14.621097     -0.349072      6.189869
  H     -15.387457     -1.031714      8.452905
  H     -13.719930     -1.503667     10.246008
  H     -11.284816     -1.291183      9.750652
  H     -10.527973     -0.625272      7.483169
  H      -9.413621      0.426218      4.707325
  H      -7.781881     -1.170320      3.741458
  H      -4.598598     -6.253774      6.951409
  H      -2.999587     -6.994176      7.211133
  H      -3.604772     -5.784973      8.356296
  H      -3.605955     -4.037621      6.624358
  H      -1.294777     -3.561466      6.419300
  H      -1.703197     -4.164025      8.034251
  H      -0.996783     -6.598780      8.637493
  H       0.853932     -8.221714      8.443039
  H       3.213209     -8.337429      5.540368
  H       2.539554     -9.296320      6.869501
  H       3.868411     -9.589265      8.772913
  H       5.747564     -8.899945     10.243260
  H       6.985853     -6.785952      9.780856
  H       6.320443     -5.368029      7.839004
  H       4.432345     -6.051285      6.388296
  H       2.287175     -6.166801      4.945317
  H       0.458502     -4.529814      5.157278
  N      -4.432267     -2.577555      4.647234
  N      -3.820879     -1.714632      5.484124
  H      -4.209034     -0.770095      5.485849
  H      -2.790526     -1.711411      5.477908
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778994838976
  N      -3.236818     -3.377723      2.113876
  C      -2.887048     -4.289714      1.024184
  C      -2.692117     -5.702581      1.552970
  N      -3.750963     -6.055020      2.522746
  C      -5.037401     -6.393432      1.877457
  C      -6.186182     -6.130755      2.843743
  N      -5.981978     -4.845909      3.511791
  Mo     -4.144239     -4.149999      3.735465
  N      -3.021605     -5.172980      5.027289
  C      -2.387122     -6.399481      4.533838
  C      -3.293985     -7.066521      3.502570
  H      -2.192076     -7.119193      5.344352
  H      -1.398977     -6.186619      4.086400
  H      -4.184454     -7.460226      4.012681
  H      -2.785348     -7.905885      2.990927
  H      -7.129272     -6.144508      2.268654
  H      -6.263474     -6.957751      3.577820
  H      -5.141257     -5.728834      1.008177
  H      -5.042825     -7.439682      1.516905
  H      -1.943103     -3.994784      0.534376
  H      -3.661292     -4.280793      0.229703
  H      -1.737152     -5.743727      2.091859
  H      -2.651858     -6.437497      0.726842
  C      -3.160081     -1.530066      0.404189
  C      -2.975578     -1.957152      1.864459
  C      -1.585770     -1.512919      2.423181
  C      -0.418644     -2.349518      1.984466
  C      -0.118425     -3.541164      2.662015
  C       0.933144     -4.360383      2.254898
  C       1.736612     -4.009728      1.161636
  C       2.930426     -4.855687      0.764664
  C       4.175841     -4.487409      1.546080
  C       5.060183     -3.509425      1.072308
  C       6.182502     -3.138265      1.815944
  C       6.439786     -3.743432      3.048320
  C       5.567417     -4.722674      3.529902
  C       4.445645     -5.087802      2.783765
  C       1.444444     -2.817174      0.486691
  C       0.384034     -2.002486      0.888814
  C      -7.844863     -5.151125      5.151948
  C      -7.178461     -4.244763      4.114357
  C      -8.183236     -3.762739      3.033503
  C      -9.196458     -2.796546      3.584365
  C     -10.527635     -3.172207      3.817166
  C     -11.446095     -2.275914      4.362006
  C     -11.066366     -0.967330      4.690883
  C     -12.064068     -0.005200      5.296498
  C     -12.542459     -0.422638      6.672724
  C     -13.908418     -0.545711      6.953827
  C     -14.348791     -0.923923      8.225583
  C     -13.423370     -1.185784      9.236870
  C     -12.056139     -1.068758      8.966730
  C     -11.621568     -0.693278      7.695940
  C      -9.738093     -0.589500      4.459353
  C      -8.818249     -1.487945      3.916428
  C      -3.568488     -6.054524      7.300544
  C      -2.962189     -4.915315      6.472023
  C      -1.562842     -4.466814      6.988994
  C      -0.430268     -5.455252      6.896313
  C      -0.285237     -6.506713      7.815937
  C       0.756686     -7.427714      7.702769
  C       1.695230     -7.333353      6.666290
  C       2.857038     -8.298085      6.576029
  C       4.024170     -7.887153      7.453760
  C       4.414761     -8.671922      8.545174
  C       5.481967     -8.285765      9.361576
  C       6.175935     -7.104713      9.094779
  C       5.793848     -6.312452      8.007649
  C       4.726637     -6.700422      7.198220
  C       1.561279     -6.277867      5.756691
  C       0.525967     -5.352027      5.877184
  H      -4.148182     -1.836991      0.031866
  H      -2.395268     -1.957051     -0.260094
  H      -3.093857     -0.435083      0.328607
  H      -3.713243     -1.398339      2.460984
  H      -1.425087     -0.458010      2.146493
  H      -1.657750     -1.555755      3.520915
  H      -0.742886     -3.831134      3.509314
  H       1.140819     -5.281307      2.806383
  H       3.121869     -4.728726     -0.311325
  H       2.702356     -5.918740      0.935953
  H       4.867363     -3.034753      0.107117
  H       6.861777     -2.376457      1.428598
  H       7.318825     -3.457609      3.628391
  H       5.764939     -5.208527      4.487486
  H       3.765512     -5.852443      3.166967
  H       2.060061     -2.518408     -0.365599
  H       0.179615     -1.076547      0.345332
  H      -7.114191     -5.451666      5.916875
  H      -8.670296     -4.622406      5.649931
  H      -8.260855     -6.061068      4.692498
  H      -6.814420     -3.344408      4.630130
  H      -7.593458     -3.275266      2.241290
  H      -8.701481     -4.623301      2.581733
  H     -10.847196     -4.186873      3.565863
  H     -12.475589     -2.596968      4.540176
  H     -11.602753      0.994140      5.357149
  H     -12.938820      0.093583      4.634238
  H     -14.635971     -0.342838      6.163907
  H     -15.418336     -1.016416      8.424233
  H     -13.763633     -1.482850     10.230387
  H     -11.324931     -1.274278      9.750977
  H     -10.552018     -0.617112      7.486241
  H      -9.420573      0.427157      4.705580
  H      -7.785782     -1.170490      3.747081
  H      -4.595899     -6.249925      6.960915
  H      -2.997446     -6.990323      7.222242
  H      -3.602154     -5.778663      8.365043
  H      -3.601393     -4.033934      6.631758
  H      -1.289675     -3.560533      6.425627
  H      -1.697404     -4.162791      8.040830
  H      -0.994631     -6.601204      8.640988
  H       0.849588     -8.230285      8.439129
  H       3.194132     -8.358691      5.528760
  H       2.528445     -9.306127      6.870036
  H       3.876582     -9.599227      8.756893
  H       5.770692     -8.911577     10.208235
  H       7.009731     -6.801128      9.730048
  H       6.329410     -5.385885      7.791292
  H       4.427319     -6.067267      6.359834
  H       2.282719     -6.172861      4.942612
  H       0.461390     -4.529821      5.162396
  N      -4.427660     -2.575798      4.650451
  N      -3.813542     -1.711792      5.484343
  H      -4.198712     -0.765964      5.481740
  H      -2.783227     -1.710914      5.476978
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.778996748380
  N      -3.237082     -3.377320      2.115036
  C      -2.886053     -4.289491      1.025992
  C      -2.690617     -5.702143      1.555227
  N      -3.749681     -6.054776      2.524647
  C      -5.035886     -6.393328      1.879161
  C      -6.184767     -6.130425      2.845232
  N      -5.980884     -4.845322      3.512855
  Mo     -4.143464     -4.149275      3.737182
  N      -3.021397     -5.172128      5.029753
  C      -2.386497     -6.398409      4.536320
  C      -3.292941     -7.065809      3.504981
  H      -2.191335     -7.118106      5.346835
  H      -1.398330     -6.185359      4.089067
  H      -4.183530     -7.459436      4.014932
  H      -2.784044     -7.905374      2.993861
  H      -7.127847     -6.144618      2.270158
  H      -6.261817     -6.957209      3.579574
  H      -5.139684     -5.729056      1.009636
  H      -5.041199     -7.439678      1.518875
  H      -1.942029     -3.993987      0.536666
  H      -3.659912     -4.281417      0.231115
  H      -1.735774     -5.742783      2.094406
  H      -2.649675     -6.437231      0.729264
  C      -3.161130     -1.530051      0.404965
  C      -2.976299     -1.956622      1.865318
  C      -1.586416     -1.511848      2.423520
  C      -0.419194     -2.348513      1.985156
  C      -0.118787     -3.539593      2.663518
  C       0.932652     -4.359067      2.256666
  C       1.735979     -4.009126      1.163001
  C       2.929152     -4.855843      0.765792
  C       4.175351     -4.488662      1.546717
  C       5.061876     -3.513889      1.070451
  C       6.185583     -3.143976      1.812627
  C       6.442116     -3.747303      3.046034
  C       5.567484     -4.723250      3.530158
  C       4.444330     -5.087147      2.785486
  C       1.443828     -2.816854      0.487516
  C       0.383367     -2.002056      0.889287
  C      -7.844212     -5.150182      5.152566
  C      -7.177551     -4.244113      4.114862
  C      -8.182300     -3.762655      3.033730
  C      -9.195696     -2.796448      3.584257
  C     -10.526459     -3.172536      3.818534
  C     -11.444863     -2.276165      4.363335
  C     -11.065498     -0.967087      4.690616
  C     -12.063379     -0.004837      5.295744
  C     -12.543908     -0.422978      6.670993
  C     -13.910301     -0.546327      6.949854
  C     -14.352675     -0.925336      8.220669
  C     -13.428861     -1.187769      9.233266
  C     -12.061210     -1.070483      8.965381
  C     -11.624644     -0.694188      7.695516
  C      -9.737574     -0.588857      4.457699
  C      -8.817783     -1.487405      3.914895
  C      -3.568725     -6.053991      7.302713
  C      -2.962360     -4.914615      6.474373
  C      -1.563123     -4.466144      6.991397
  C      -0.430481     -5.454331      6.897452
  C      -0.285062     -6.506808      7.815867
  C       0.756754     -7.427690      7.701149
  C       1.695098     -7.331928      6.664591
  C       2.856736     -8.296725      6.572650
  C       4.024427     -7.886814      7.450145
  C       4.414687     -8.672148      8.541257
  C       5.482304     -8.286996      9.357534
  C       6.177115     -7.106387      9.090914
  C       5.795466     -6.313590      8.004037
  C       4.727779     -6.700558      7.194710
  C       1.560844     -6.275411      5.756294
  C       0.525331     -5.350009      5.877996
  H      -4.149287     -1.837097      0.032879
  H      -2.396420     -1.957143     -0.259368
  H      -3.095012     -0.435083      0.329058
  H      -3.714100     -1.397765      2.461624
  H      -1.425911     -0.457060      2.146328
  H      -1.657984     -1.554176      3.521284
  H      -0.743053     -3.829059      3.511112
  H       1.140412     -5.279675      2.808647
  H       3.120603     -4.728860     -0.310181
  H       2.700498     -5.918822      0.936757
  H       4.869593     -3.040638      0.104459
  H       6.866418     -2.384556      1.423333
  H       7.322197     -3.462411      3.624981
  H       5.764489     -5.207615      4.488621
  H       3.762614     -5.849239      3.170907
  H       2.059080     -2.518706     -0.365249
  H       0.178726     -1.076512      0.345218
  H      -7.113636     -5.450866      5.917530
  H      -8.669414     -4.621050      5.650502
  H      -8.260694     -6.059998      4.693327
  H      -6.813681     -3.343589      4.630494
  H      -7.592630     -3.275269      2.241375
  H      -8.700329     -4.623448      2.582193
  H     -10.845619     -4.187721      3.568823
  H     -12.473974     -2.597587      4.543049
  H     -11.601674      0.994237      5.357688
  H     -12.937220      0.094794      4.632394
  H     -14.636621     -0.343071      6.158898
  H     -15.422531     -1.018003      8.417559
  H     -13.770691     -1.485440     10.226064
  H     -11.331247     -1.276465      9.750664
  H     -10.554761     -0.617807      7.487601
  H      -9.420305      0.428149      4.702807
  H      -7.785534     -1.169723      3.744636
  H      -4.595958     -6.249593      6.962674
  H      -2.997477     -6.989691      7.224672
  H      -3.602933     -5.778140      8.367210
  H      -3.601664     -4.033295      6.634164
  H      -1.290307     -3.559352      6.428749
  H      -1.697685     -4.163079      8.043510
  H      -0.994220     -6.602364      8.641008
  H       0.849854     -8.231205      8.436454
  H       3.193124     -8.356420      5.525105
  H       2.528137     -9.304981      6.865854
  H       3.875835     -9.599101      8.752798
  H       5.770753     -8.913244     10.203963
  H       7.011252     -6.803569      9.726099
  H       6.331683     -5.387389      7.787729
  H       4.428802     -6.067113      6.356430
  H       2.281976     -6.169471      4.942099
  H       0.459921     -4.527468      5.163596
  N      -4.427305     -2.576127      4.653618
  N      -3.812497     -1.711877      5.486871
  H      -4.200633     -0.767281      5.487202
  H      -2.782247     -1.707974      5.476093
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.779003111356
  N      -3.236891     -3.374829      2.114974
  C      -2.883640     -4.287738      1.027378
  C      -2.687264     -5.699957      1.557775
  N      -3.746639     -6.052529      2.526893
  C      -5.032879     -6.390779      1.881599
  C      -6.181362     -6.126400      2.847764
  N      -5.976979     -4.840610      3.513931
  Mo     -4.139704     -4.145793      3.739136
  N      -3.019176     -5.168655      5.033375
  C      -2.384303     -6.394880      4.539563
  C      -3.290691     -7.062622      3.508483
  H      -2.188798     -7.114716      5.349900
  H      -1.396232     -6.181860      4.092215
  H      -4.181656     -7.455255      4.018523
  H      -2.782097     -7.903187      2.998618
  H      -7.124847     -6.141314      2.273429
  H      -6.257782     -6.952381      3.583090
  H      -5.136530     -5.727441      1.011362
  H      -5.038829     -7.437439      1.522188
  H      -1.939696     -3.991275      0.538490
  H      -3.657085     -4.281638      0.232045
  H      -1.732458     -5.739714      2.097185
  H      -2.645415     -6.435540      0.732288
  C      -3.163957     -1.529178      0.403377
  C      -2.977058     -1.954052      1.863951
  C      -1.586535     -1.507900      2.419318
  C      -0.419783     -2.345983      1.982337
  C      -0.118760     -3.534614      2.664586
  C       0.931721     -4.355832      2.258997
  C       1.733657     -4.010027      1.162890
  C       2.924395     -4.859849      0.765471
  C       4.172885     -4.495438      1.544416
  C       5.063887     -3.527656      1.062272
  C       6.191022     -3.160524      1.800646
  C       6.446644     -3.760006      3.036081
  C       5.567312     -4.728691      3.526172
  C       4.440714     -5.089809      2.785320
  C       1.441387     -2.819633      0.484114
  C       0.381684     -2.003237      0.884616
  C      -7.839494     -5.144497      5.154758
  C      -7.173206     -4.238998      4.116209
  C      -8.178965     -3.758210      3.035762
  C      -9.192689     -2.792771      3.587077
  C     -10.522588     -3.170134      3.823857
  C     -11.440926     -2.274434      4.369852
  C     -11.062358     -0.964800      4.695783
  C     -12.060872     -0.003019      5.300632
  C     -12.550566     -0.426802      6.670816
  C     -13.918814     -0.550663      6.940227
  C     -14.369667     -0.935133      8.206401
  C     -13.452632     -1.202752      9.223775
  C     -12.083194     -1.085080      8.965328
  C     -11.638181     -0.703245      7.700062
  C      -9.735127     -0.585415      4.460785
  C      -8.815413     -1.483316      3.916843
  C      -3.568176     -6.050763      7.305715
  C      -2.960652     -4.911515      6.477827
  C      -1.561558     -4.463727      6.995764
  C      -0.428870     -5.451617      6.899877
  C      -0.283591     -6.506216      7.815906
  C       0.758020     -7.426970      7.699041
  C       1.697034     -7.328365      6.663338
  C       2.858340     -8.293409      6.569131
  C       4.025860     -7.886174      7.448058
  C       4.412233     -8.672075      8.540150
  C       5.479317     -8.289352      9.358134
  C       6.177685     -7.110647      9.092247
  C       5.800142     -6.317396      8.004311
  C       4.732843     -6.701936      7.193236
  C       1.563153     -6.269679      5.757635
  C       0.527205     -5.345014      5.880843
  H      -4.152550     -1.836600      0.032753
  H      -2.400042     -1.956727     -0.261586
  H      -3.098156     -0.434267      0.326334
  H      -3.714513     -1.394798      2.460260
  H      -1.426212     -0.453908      2.139123
  H      -1.656243     -1.547263      3.517302
  H      -0.741925     -3.820991      3.514049
  H       1.140012     -5.274497      2.813961
  H       3.115647     -4.733837     -0.310624
  H       2.693493     -5.922291      0.936724
  H       4.872157     -3.057406      0.094713
  H       6.875028     -2.406361      1.406734
  H       7.329389     -3.477290      3.612017
  H       5.763865     -5.209906      4.486335
  H       3.755785     -5.846314      3.175967
  H       2.055164     -2.524788     -0.370844
  H       0.176513     -1.079492      0.337699
  H      -7.107951     -5.447199      5.917990
  H      -8.662353     -4.613696      5.654795
  H      -8.259424     -6.053013      4.696095
  H      -6.808885     -3.338370      4.631386
  H      -7.590439     -3.270234      2.242898
  H      -8.696630     -4.619358      2.584537
  H     -10.840799     -4.186083      3.576066
  H     -12.469214     -2.596909      4.552317
  H     -11.597058      0.994547      5.370274
  H     -12.930709      0.102076      4.632822
  H     -14.639890     -0.343466      6.145511
  H     -15.440835     -1.027968      8.395921
  H     -13.801084     -1.504626     10.212989
  H     -11.358498     -1.295147      9.754386
  H     -10.566911     -0.626468      7.499544
  H      -9.418397      0.431885      4.705353
  H      -7.783577     -1.164915      3.745486
  H      -4.594884     -6.246417      6.964129
  H      -2.996903     -6.986556      7.228887
  H      -3.604185     -5.774598      8.370076
  H      -3.599696     -4.029962      6.637491
  H      -1.288920     -3.555721      6.435153
  H      -1.696719     -4.163011      8.048475
  H      -0.992952     -6.603838      8.640618
  H       0.850661     -8.232454      8.432239
  H       3.194716     -8.350803      5.521474
  H       2.529118     -9.302176      6.859804
  H       3.870555     -9.597536      8.750976
  H       5.764741     -8.915991     10.205292
  H       7.011459     -6.809656      9.728769
  H       6.339127     -5.392731      7.788330
  H       4.437053     -6.068418      6.353889
  H       2.284743     -6.161616      4.944166
  H       0.460869     -4.521919      5.167100
  N      -4.423034     -2.574957      4.659589
  N      -3.803627     -1.710246      5.489249
  H      -4.199727     -0.769056      5.499710
  H      -2.773669     -1.697552      5.465045
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.779005599278
  N      -3.235679     -3.373485      2.117074
  C      -2.881993     -4.286865      1.029968
  C      -2.685559     -5.698934      1.560898
  N      -3.745121     -6.051157      2.529965
  C      -5.031552     -6.388954      1.884828
  C      -6.179781     -6.123240      2.850943
  N      -5.974670     -4.836906      3.515900
  Mo     -4.137032     -4.143870      3.741994
  N      -3.017377     -5.166862      5.037022
  C      -2.383002     -6.393263      4.542954
  C      -3.289770     -7.060912      3.512181
  H      -2.187359     -7.113178      5.353209
  H      -1.395010     -6.180462      4.095342
  H      -4.181010     -7.452644      4.022430
  H      -2.781764     -7.902207      3.002919
  H      -7.123507     -6.138413      2.277052
  H      -6.256146     -6.948499      3.587093
  H      -5.134791     -5.726143      1.014144
  H      -5.038215     -7.435812      1.526009
  H      -1.938165     -3.990343      0.540939
  H      -3.655476     -4.281379      0.234662
  H      -1.730761     -5.738587      2.100375
  H      -2.643612     -6.434742      0.735619
  C      -3.165436     -1.528587      0.404742
  C      -2.975987     -1.952846      1.865208
  C      -1.584459     -1.506451      2.417675
  C      -0.418618     -2.345774      1.980545
  C      -0.116675     -3.532939      2.665020
  C       0.932992     -4.355229      2.259543
  C       1.733091     -4.012071      1.161266
  C       2.922741     -4.863153      0.763622
  C       4.172298     -4.499298      1.541118
  C       5.064025     -3.533295      1.056686
  C       6.192381     -3.166463      1.793346
  C       6.448520     -3.764568      3.029357
  C       5.568335     -4.731289      3.521778
  C       4.440486     -5.092072      2.782655
  C       1.439910     -2.823177      0.480266
  C       0.381113     -2.005614      0.880779
  C      -7.836226     -5.139272      5.158114
  C      -7.170403     -4.234608      4.118455
  C      -8.176825     -3.754386      3.038432
  C      -9.190797     -2.789319      3.589997
  C     -10.520522     -3.167207      3.826953
  C     -11.439123     -2.271889      4.373118
  C     -11.061025     -0.962091      4.699006
  C     -12.060263     -0.000369      5.302843
  C     -12.558078     -0.428370      6.668712
  C     -13.927914     -0.552370      6.929895
  C     -14.386201     -0.940868      8.192173
  C     -13.475134     -1.212493      9.213841
  C     -12.104167     -1.094747      8.963605
  C     -11.651744     -0.708860      7.702203
  C      -9.733918     -0.582257      4.464084
  C      -8.813935     -1.479777      3.919951
  C      -3.566384     -6.048606      7.309369
  C      -2.958359     -4.909679      6.481380
  C      -1.558886     -4.462795      6.999137
  C      -0.426564     -5.450944      6.901781
  C      -0.281249     -6.506373      7.816842
  C       0.759873     -7.427517      7.698681
  C       1.698521     -7.328374      6.662714
  C       2.859373     -8.293884      6.567186
  C       4.027603     -7.887524      7.445534
  C       4.412476     -8.672530      8.538829
  C       5.480059     -8.290434      9.356437
  C       6.180476     -7.113297      9.088957
  C       5.804498     -6.321004      7.999803
  C       4.736678     -6.704902      7.189100
  C       1.564607     -6.268913      5.757908
  C       0.529037     -5.343942      5.882338
  H      -4.154678     -1.836027      0.035869
  H      -2.402678     -1.956432     -0.261368
  H      -3.099698     -0.433703      0.327165
  H      -3.712396     -1.393280      2.462500
  H      -1.424163     -0.453020      2.135379
  H      -1.652118     -1.543797      3.515867
  H      -0.738478     -3.817310      3.516212
  H       1.142286     -5.272453      2.816493
  H       3.113480     -4.737890     -0.312653
  H       2.691027     -5.925315      0.935552
  H       4.871769     -3.064137      0.088694
  H       6.876880     -2.413705      1.397601
  H       7.332238     -3.482136      3.603938
  H       5.765360     -5.211236      4.482474
  H       3.754879     -5.846840      3.175451
  H       2.052327     -2.530353     -0.376364
  H       0.175302     -1.082965      0.332245
  H      -7.103755     -5.443333      5.919909
  H      -8.657174     -4.607079      5.659810
  H      -8.258801     -6.046936      4.700184
  H      -6.805592     -3.333738      4.632903
  H      -7.589020     -3.266307      2.245080
  H      -8.694343     -4.615860      2.587643
  H     -10.838258     -4.183362      3.579383
  H     -12.467222     -2.594776      4.555913
  H     -11.594494      0.995808      5.378809
  H     -12.926432      0.109376      4.630980
  H     -14.644348     -0.342048      6.131807
  H     -15.458488     -1.033669      8.375280
  H     -13.829390     -1.517478     10.200037
  H     -11.384105     -1.307938      9.756066
  H     -10.579290     -0.631960      7.508088
  H      -9.417536      0.435095      4.708894
  H      -7.782189     -1.161012      3.748772
  H      -4.592998     -6.244109      6.967376
  H      -2.995326     -6.984586      7.233013
  H      -3.602828     -5.772153      8.373637
  H      -3.596789     -4.027723      6.641105
  H      -1.286321     -3.554239      6.439436
  H      -1.693640     -4.163266      8.052242
  H      -0.990261     -6.604438      8.641803
  H       0.852398     -8.233746      8.431078
  H       3.194916     -8.350979      5.519248
  H       2.529860     -9.302619      6.857674
  H       3.869181     -9.596782      8.750824
  H       5.764327     -8.916335     10.204533
  H       7.014651     -6.812782      9.725179
  H       6.345082     -5.397586      7.782486
  H       4.442148     -6.072197      6.348690
  H       2.285962     -6.160393      4.944265
  H       0.462453     -4.520510      5.168992
  N      -4.419604     -2.574242      4.664808
  N      -3.796848     -1.708935      5.491427
  H      -4.196923     -0.769521      5.507855
  H      -2.767153     -1.691756      5.459110
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.779007558710
  N      -3.234944     -3.372023      2.119363
  C      -2.882190     -4.285514      1.031966
  C      -2.685438     -5.697571      1.562808
  N      -3.744417     -6.049696      2.532591
  C      -5.031394     -6.387199      1.888291
  C      -6.178842     -6.120547      2.855052
  N      -5.972683     -4.833731      3.518846
  Mo     -4.134416     -4.142518      3.745002
  N      -3.014248     -5.165901      5.039399
  C      -2.380696     -6.392322      4.544452
  C      -3.288603     -7.059599      3.514446
  H      -2.184373     -7.112455      5.354357
  H      -1.393094     -6.179616      4.095906
  H      -4.179586     -7.450883      4.025493
  H      -2.781458     -7.901155      3.004773
  H      -7.123145     -6.135915      2.282153
  H      -6.254696     -6.945211      3.591932
  H      -5.134794     -5.724561      1.017489
  H      -5.038725     -7.434142      1.529772
  H      -1.938881     -3.989083      0.541928
  H      -3.656470     -4.280063      0.237433
  H      -1.730302     -5.737327      2.101666
  H      -2.644160     -6.433345      0.737468
  C      -3.168396     -1.527263      0.406884
  C      -2.975576     -1.951496      1.866956
  C      -1.582836     -1.505029      2.416238
  C      -0.418043     -2.345478      1.978380
  C      -0.114894     -3.531442      2.664525
  C       0.934007     -4.354527      2.258669
  C       1.731922     -4.013544      1.158137
  C       2.920978     -4.865163      0.759956
  C       4.171137     -4.501604      1.536525
  C       5.062291     -3.535203      1.051753
  C       6.191101     -3.168340      1.787677
  C       6.448260     -3.766824      3.023326
  C       5.568652     -4.733902      3.516059
  C       4.440316     -5.094683      2.777668
  C       1.437326     -2.826099      0.475257
  C       0.379492     -2.007563      0.876337
  C      -7.832965     -5.134032      5.162867
  C      -7.167727     -4.230474      4.121823
  C      -8.174812     -3.750928      3.042204
  C      -9.188919     -2.785972      3.593772
  C     -10.518746     -3.163992      3.830042
  C     -11.437717     -2.268807      4.375768
  C     -11.059928     -0.958952      4.701859
  C     -12.059963      0.003093      5.304005
  C     -12.566143     -0.428539      6.665598
  C     -13.937540     -0.553167      6.918175
  C     -14.403449     -0.945205      8.176572
  C     -13.498570     -1.219761      9.202944
  C     -12.126103     -1.101395      8.961314
  C     -11.666073     -0.712003      7.703748
  C      -9.732698     -0.579042      4.467828
  C      -8.812330     -1.476439      3.924104
  C      -3.562246     -6.048094      7.311735
  C      -2.954122     -4.909184      6.483830
  C      -1.554022     -4.463381      7.000976
  C      -0.422330     -5.452189      6.902971
  C      -0.277102     -6.507368      7.818317
  C       0.763398     -7.429214      7.699963
  C       1.701477     -7.331057      6.663421
  C       2.861937     -8.297068      6.567804
  C       4.030519     -7.890620      7.445596
  C       4.414220     -8.673884      8.540565
  C       5.482045     -8.291321      9.357663
  C       6.183820     -7.115499      9.087997
  C       5.808985     -6.324948      7.997188
  C       4.740965     -6.709301      7.187003
  C       1.567645     -6.271862      5.758239
  C       0.532737     -5.346134      5.882939
  H      -4.158450     -1.834745      0.040223
  H      -2.407118     -1.955124     -0.260918
  H      -3.102859     -0.432376      0.329128
  H      -3.710639     -1.392004      2.465964
  H      -1.422572     -0.452091      2.132073
  H      -1.648303     -1.540624      3.514628
  H      -0.735225     -3.814334      3.517318
  H       1.144477     -5.270534      2.817178
  H       3.111156     -4.739919     -0.316427
  H       2.688896     -5.927225      0.932055
  H       4.869157     -3.065837      0.084028
  H       6.875144     -2.415324      1.391635
  H       7.332356     -3.484442      3.597353
  H       5.766567     -5.214038      4.476469
  H       3.754995     -5.849507      3.170845
  H       2.048147     -2.534975     -0.383098
  H       0.172808     -1.085869      0.326524
  H      -7.099583     -5.438827      5.923484
  H      -8.652342     -4.600607      5.665827
  H      -8.257588     -6.041245      4.705918
  H      -6.802254     -3.329272      4.635264
  H      -7.587684     -3.263130      2.248168
  H      -8.692374     -4.612788      2.592167
  H     -10.836235     -4.180156      3.582181
  H     -12.465898     -2.591752      4.557969
  H     -11.592132      0.997809      5.385987
  H     -12.922271      0.117337      4.627906
  H     -14.649151     -0.340519      6.116399
  H     -15.476826     -1.038421      8.352956
  H     -13.858773     -1.527475     10.186136
  H     -11.410845     -1.316832      9.757514
  H     -10.592450     -0.634571      7.516357
  H      -9.416570      0.438322      4.712926
  H      -7.780549     -1.157504      3.753476
  H      -4.589063     -6.243072      6.970014
  H      -2.991608     -6.984293      7.234835
  H      -3.598200     -5.771958      8.376097
  H      -3.591798     -4.026838      6.644130
  H      -1.281277     -3.554761      6.441488
  H      -1.688067     -4.164229      8.054278
  H      -0.985715     -6.604681      8.643711
  H       0.855825     -8.235213      8.432628
  H       3.197113     -8.354560      5.519777
  H       2.532176     -9.305592      6.858781
  H       3.869845     -9.597123      8.754229
  H       5.765441     -8.915835     10.207075
  H       7.018179     -6.814659      9.723827
  H       6.350653     -5.402566      7.778172
  H       4.447272     -6.077971      6.345264
  H       2.288649     -6.164132      4.944160
  H       0.466406     -4.522801      5.169449
  N      -4.415293     -2.573944      4.670332
  N      -3.789542     -1.708153      5.494123
  H      -4.192276     -0.769969      5.515245
  H      -2.760123     -1.687775      5.454906
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.779008924799
  N      -3.235355     -3.373132      2.119875
  C      -2.883362     -4.286224      1.031875
  C      -2.687105     -5.698513      1.562155
  N      -3.746084     -6.050754      2.531839
  C      -5.032974     -6.388143      1.887270
  C      -6.180751     -6.122070      2.853795
  N      -5.974832     -4.835757      3.518615
  Mo     -4.136557     -4.143964      3.744531
  N      -3.015867     -5.167367      5.038263
  C      -2.382386     -6.393901      4.543586
  C      -3.290172     -7.061000      3.513289
  H      -2.186471     -7.113971      5.353632
  H      -1.394610     -6.181425      4.095272
  H      -4.181059     -7.452733      4.024168
  H      -2.782761     -7.902146      3.003228
  H      -7.124721     -6.136801      2.280303
  H      -6.257260     -6.947291      3.589980
  H      -5.136247     -5.725011      1.016820
  H      -5.040115     -7.434920      1.528271
  H      -1.939917     -3.990097      0.541902
  H      -3.657671     -4.279839      0.237393
  H      -1.732039     -5.738679      2.101060
  H      -2.645996     -6.433979      0.736524
  C      -3.166806     -1.527577      0.408265
  C      -2.975390     -1.952589      1.868280
  C      -1.582965     -1.506911      2.419187
  C      -0.417905     -2.346576      1.980586
  C      -0.115457     -3.534056      2.664430
  C       0.933774     -4.356371      2.257816
  C       1.732800     -4.013020      1.158842
  C       2.922415     -4.863614      0.759912
  C       4.172128     -4.500194      1.537131
  C       5.062501     -3.532020      1.054482
  C       6.190651     -3.165462      1.791566
  C       6.447956     -3.766013      3.026193
  C       5.569278     -4.735079      3.516705
  C       4.441613     -5.095537      2.777152
  C       1.438947     -2.824049      0.478306
  C       0.380689     -2.006350      0.880002
  C      -7.837013     -5.136600      5.160337
  C      -7.170250     -4.232443      4.120838
  C      -8.175789     -3.751471      3.040379
  C      -9.190048     -2.786453      3.591552
  C     -10.520284     -3.164118      3.826170
  C     -11.439464     -2.268997      4.371656
  C     -11.061459     -0.959583      4.699264
  C     -12.061382      0.002156      5.302084
  C     -12.563091     -0.427794      6.665908
  C     -13.933619     -0.552908      6.922905
  C     -14.395382     -0.943390      8.183314
  C     -13.487150     -1.215828      9.207293
  C     -12.115518     -1.096930      8.961247
  C     -11.659620     -0.709120      7.701685
  C      -9.733876     -0.579981      4.466722
  C      -8.813310     -1.477296      3.923182
  C      -3.562410     -6.048672      7.311458
  C      -2.955152     -4.910003      6.482662
  C      -1.554890     -4.463472      6.998757
  C      -0.422959     -5.452099      6.901403
  C      -0.277355     -6.506437      7.817649
  C       0.763503     -7.428013      7.700101
  C       1.701384     -7.330541      6.663328
  C       2.862148     -8.296234      6.568389
  C       4.030386     -7.889112      7.446340
  C       4.415466     -8.672884      8.540444
  C       5.483147     -8.289705      9.357491
  C       6.183332     -7.112772      9.088619
  C       5.807076     -6.321688      7.998658
  C       4.739248     -6.706652      7.188547
  C       1.567105     -6.272199      5.757184
  C       0.531949     -5.346652      5.881159
  H      -4.156732     -1.834490      0.040779
  H      -2.405224     -1.955572     -0.259105
  H      -3.100652     -0.432694      0.330974
  H      -3.710704     -1.393205      2.467077
  H      -1.422516     -0.453491      2.136896
  H      -1.649464     -1.544342      3.517460
  H      -0.736545     -3.818701      3.516070
  H       1.143465     -5.273716      2.814439
  H       3.112370     -4.737285     -0.316387
  H       2.690924     -5.925957      0.931105
  H       4.869307     -3.061028      0.087559
  H       6.874122     -2.411009      1.397274
  H       7.331525     -3.483869      3.601153
  H       5.767280     -5.217024      4.476187
  H       3.757137     -5.852277      3.168120
  H       2.050636     -2.531139     -0.378827
  H       0.174551     -1.083517      0.331897
  H      -7.105098     -5.440610      5.922687
  H      -8.658195     -4.604134      5.661360
  H      -8.259363     -6.044325      4.702300
  H      -6.804931     -3.331810      4.635359
  H      -7.587327     -3.263319      2.247561
  H      -8.693281     -4.612648      2.588945
  H     -10.838043     -4.179872      3.576976
  H     -12.467996     -2.591672      4.552371
  H     -11.594750      0.997693      5.380949
  H     -12.925665      0.113937      4.628128
  H     -14.647827     -0.341896      6.123005
  H     -15.468148     -1.037077      8.363142
  H     -13.844112     -1.522351     10.192039
  H     -11.397655     -1.310688      9.755554
  H     -10.586635     -0.631337      7.510837
  H      -9.417585      0.437091      4.712828
  H      -7.781267     -1.158609      3.753646
  H      -4.589707     -6.243556      6.971138
  H      -2.991943     -6.984917      7.233932
  H      -3.596848     -5.772388      8.375829
  H      -3.592991     -4.027760      6.642879
  H      -1.282515     -3.555435      6.438085
  H      -1.688351     -4.163076      8.051784
  H      -0.985887     -6.603188      8.643183
  H       0.856349     -8.233254      8.433548
  H       3.197741     -8.353862      5.520497
  H       2.532692     -9.304823      6.859494
  H       3.872336     -9.596987      8.753538
  H       5.767615     -8.914623     10.206249
  H       7.017566     -6.811496      9.724411
  H       6.347540     -5.398431      7.780357
  H       4.444418     -6.074873      6.347536
  H       2.287926     -6.165018      4.942871
  H       0.465512     -4.523804      5.167148
  N      -4.418193     -2.574472      4.668161
  N      -3.794567     -1.708649      5.493339
  H      -4.194024     -0.768970      5.509735
  H      -2.764868     -1.692448      5.460595
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.779255118294
  N      -3.223364     -3.331721      2.151809
  C      -2.875039     -4.232588      1.052107
  C      -2.676235     -5.650007      1.567075
  N      -3.732688     -6.014416      2.535142
  C      -5.019157     -6.349834      1.887880
  C      -6.168631     -6.091324      2.854178
  N      -5.965730     -4.807537      3.525045
  Mo     -4.127281     -4.120299      3.765324
  N      -3.007484     -5.153305      5.051924
  C      -2.367867     -6.371227      4.545013
  C      -3.272514     -7.031785      3.507408
  H      -2.169359     -7.098645      5.347843
  H      -1.380653     -6.149486      4.099665
  H      -4.161937     -7.431910      4.014387
  H      -2.761699     -7.866079      2.989671
  H      -7.111971     -6.104923      2.279706
  H      -6.244867     -6.920154      3.586350
  H      -5.122152     -5.680511      1.022100
  H      -5.024533     -7.393960      1.521401
  H      -1.933195     -3.931164      0.562465
  H      -3.651729     -4.216894      0.260140
  H      -1.719916     -5.694833      2.103500
  H      -2.635952     -6.376322      0.733330
  C      -3.149188     -1.458637      0.470995
  C      -2.948095     -1.910819      1.921659
  C      -1.543636     -1.494580      2.464585
  C      -0.397094     -2.343687      1.996422
  C      -0.108948     -3.551453      2.650802
  C       0.916781     -4.386301      2.211277
  C       1.705524     -4.036446      1.107208
  C       2.864563     -4.907587      0.665306
  C       4.126246     -4.625684      1.455995
  C       5.031791     -3.640996      1.039115
  C       6.171371     -3.351062      1.792436
  C       6.426173     -4.047717      2.976247
  C       5.534737     -5.037128      3.398383
  C       4.395304     -5.320185      2.643354
  C       1.428246     -2.826308      0.457876
  C       0.393403     -1.995437      0.892453
  C      -7.836861     -5.118143      5.154445
  C      -7.163730     -4.207007      4.125080
  C      -8.162352     -3.717671      3.042250
  C      -9.184921     -2.762379      3.595296
  C     -10.515305     -3.148838      3.815135
  C     -11.443154     -2.264264      4.363002
  C     -11.074131     -0.956618      4.707841
  C     -12.083931     -0.005376      5.311586
  C     -12.610607     -0.462095      6.657042
  C     -13.985080     -0.601803      6.883731
  C     -14.469267     -1.019074      8.127083
  C     -13.579885     -1.303362      9.164321
  C     -12.204475     -1.169560      8.948639
  C     -11.726156     -0.755513      7.705848
  C      -9.746753     -0.568081      4.489676
  C      -8.817371     -1.454968      3.943775
  C      -3.542454     -6.063506      7.316529
  C      -2.949204     -4.909514      6.499305
  C      -1.554463     -4.451649      7.021102
  C      -0.408961     -5.423482      6.913373
  C      -0.256080     -6.491532      7.812285
  C       0.799607     -7.395542      7.688996
  C       1.745949     -7.265515      6.663731
  C       2.922918     -8.211027      6.563805
  C       4.073181     -7.803158      7.464678
  C       4.455723     -8.599972      8.550237
  C       5.506815     -8.214809      9.387863
  C       6.192119     -7.022903      9.148613
  C       5.817876     -6.218584      8.067611
  C       4.767082     -6.605758      7.236816
  C       1.604508     -6.193033      5.775125
  C       0.553422     -5.286062      5.904129
  H      -4.147321     -1.745509      0.109515
  H      -2.401012     -1.886483     -0.211505
  H      -3.067958     -0.363676      0.410780
  H      -3.669239     -1.352824      2.538649
  H      -1.370733     -0.438605      2.199605
  H      -1.598036     -1.551316      3.562759
  H      -0.725283     -3.843309      3.503565
  H       1.113587     -5.320678      2.743771
  H       3.057248     -4.735433     -0.404184
  H       2.595904     -5.968287      0.785307
  H       4.840167     -3.095053      0.112071
  H       6.866025     -2.581495      1.450326
  H       7.319071     -3.826316      3.563295
  H       5.732772     -5.596314      4.314937
  H       3.704904     -6.099282      2.975632
  H       2.032334     -2.528936     -0.403155
  H       0.198003     -1.057564      0.366363
  H      -7.109322     -5.427993      5.918622
  H      -8.660518     -4.588879      5.654800
  H      -8.257006     -6.022299      4.687326
  H      -6.800846     -3.310283      4.648226
  H      -7.569764     -3.219674      2.258666
  H      -8.673927     -4.575842      2.578334
  H     -10.826342     -4.163044      3.551491
  H     -12.471539     -2.593761      4.531790
  H     -11.617332      0.987456      5.418724
  H     -12.935595      0.121052      4.624222
  H     -14.684538     -0.381531      6.073359
  H     -15.544691     -1.124288      8.283129
  H     -13.954321     -1.630694     10.135808
  H     -11.501228     -1.392225      9.753533
  H     -10.650090     -0.666347      7.538495
  H      -9.437679      0.447998      4.748782
  H      -7.785799     -1.129145      3.785347
  H      -4.566820     -6.268447      6.973150
  H      -2.959585     -6.991373      7.230714
  H      -3.581335     -5.797770      8.383401
  H      -3.596597     -4.036077      6.667878
  H      -1.294307     -3.532600      6.472607
  H      -1.691730     -4.166712      8.077953
  H      -0.970690     -6.612839      8.629319
  H       0.897417     -8.212235      8.409045
  H       3.272776     -8.240759      5.519431
  H       2.606251     -9.230770      6.829333
  H       3.924052     -9.535744      8.740210
  H       5.789824     -8.849983     10.229493
  H       7.013340     -6.720336      9.800553
  H       6.346901     -5.283513      7.872829
  H       4.472976     -5.963771      6.403266
  H       2.333409     -6.058881      4.971946
  H       0.482476     -4.450934      5.205127
  N      -4.412842     -2.561465      4.706974
  N      -3.787399     -1.697632      5.531994
  H      -4.191307     -0.760225      5.560709
  H      -2.757949     -1.677602      5.493059
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.779496383730
  N      -3.214857     -3.322173      2.175494
  C      -2.884580     -4.220397      1.066770
  C      -2.692465     -5.641565      1.572709
  N      -3.743940     -6.004141      2.546988
  C      -5.034530     -6.335162      1.904073
  C      -6.181629     -6.068323      2.870315
  N      -5.972404     -4.781318      3.533504
  Mo     -4.127692     -4.112079      3.781941
  N      -3.014064     -5.153071      5.066799
  C      -2.373584     -6.367299      4.553724
  C      -3.280798     -7.024102      3.515397
  H      -2.173419     -7.097774      5.353368
  H      -1.386932     -6.142689      4.107781
  H      -4.169148     -7.425413      4.023526
  H      -2.771789     -7.857023      2.993922
  H      -7.125910     -6.081075      2.297402
  H      -6.260815     -6.892785      3.607113
  H      -5.135045     -5.666057      1.037740
  H      -5.045892     -7.379557      1.538812
  H      -1.945735     -3.924748      0.568673
  H      -3.669081     -4.193020      0.282940
  H      -1.732256     -5.697016      2.100634
  H      -2.664643     -6.363362      0.734487
  C      -3.122913     -1.443235      0.505158
  C      -2.921450     -1.904094      1.953184
  C      -1.511832     -1.501256      2.495730
  C      -0.371084     -2.358843      2.028803
  C      -0.080090     -3.559178      2.696311
  C       0.932434     -4.407725      2.252872
  C       1.704995     -4.079450      1.131573
  C       2.840576     -4.973705      0.675660
  C       4.094392     -4.768168      1.500003
  C       4.999268     -3.743432      1.192121
  C       6.128466     -3.524186      1.983583
  C       6.374562     -4.333879      3.095590
  C       5.487593     -5.368140      3.404502
  C       4.358287     -5.580382      2.611604
  C       1.430942     -2.873418      0.473477
  C       0.409947     -2.027622      0.912721
  C      -7.852167     -5.079330      5.154438
  C      -7.167612     -4.171284      4.129765
  C      -8.156756     -3.671574      3.043455
  C      -9.184881     -2.722260      3.596870
  C     -10.516119     -3.114212      3.802971
  C     -11.449884     -2.238510      4.354747
  C     -11.086290     -0.934082      4.717623
  C     -12.102393      0.008137      5.326026
  C     -12.655930     -0.479654      6.649493
  C     -14.034002     -0.633025      6.843190
  C     -14.541917     -1.082617      8.065730
  C     -13.673096     -1.384865      9.115258
  C     -12.294289     -1.236741      8.932761
  C     -11.792210     -0.791223      7.710387
  C      -9.758915     -0.539401      4.511502
  C      -8.823458     -1.417496      3.961347
  C      -3.519235     -6.082180      7.330245
  C      -2.952012     -4.913900      6.515466
  C      -1.561823     -4.434580      7.030564
  C      -0.395313     -5.376733      6.891106
  C      -0.217920     -6.469767      7.754591
  C       0.858064     -7.345317      7.602129
  C       1.800857     -7.160079      6.582089
  C       2.998095     -8.076070      6.450002
  C       4.137916     -7.677163      7.367808
  C       4.536835     -8.503297      8.425258
  C       5.579711     -8.125250      9.276713
  C       6.239325     -6.911414      9.079873
  C       5.847806     -6.077500      8.027670
  C       4.805926     -6.457781      7.182974
  C       1.636415     -6.060513      5.730525
  C       0.563673     -5.183412      5.888235
  H      -4.125231     -1.718933      0.146513
  H      -2.381511     -1.876654     -0.181208
  H      -3.030195     -0.348938      0.448358
  H      -3.634811     -1.342687      2.575950
  H      -1.330483     -0.446959      2.229470
  H      -1.566375     -1.555819      3.594262
  H      -0.686230     -3.835954      3.561242
  H       1.128123     -5.338610      2.791987
  H       3.057998     -4.765223     -0.382688
  H       2.531518     -6.027783      0.748058
  H       4.813023     -3.107795      0.322866
  H       6.822260     -2.721028      1.727802
  H       7.259659     -4.168205      3.712158
  H       5.681673     -6.017980      4.260076
  H       3.677055     -6.402538      2.845075
  H       2.024403     -2.592927     -0.400572
  H       0.214864     -1.094635      0.377890
  H      -7.130179     -5.396211      5.920981
  H      -8.674041     -4.545223      5.652537
  H      -8.276527     -5.979357      4.683064
  H      -6.800340     -3.278384      4.656566
  H      -7.557931     -3.167175      2.268764
  H      -8.665430     -4.525537      2.568416
  H     -10.823262     -4.125480      3.523845
  H     -12.478594     -2.572361      4.512455
  H     -11.631818      0.994810      5.466498
  H     -12.940278      0.156551      4.626187
  H     -14.717364     -0.398788      6.023062
  H     -15.619655     -1.199009      8.195736
  H     -14.066011     -1.737481     10.070487
  H     -11.606991     -1.472982      9.747548
  H     -10.713343     -0.691455      7.568612
  H      -9.454651      0.474812      4.783384
  H      -7.792100     -1.086716      3.812271
  H      -4.540363     -6.306739      6.989240
  H      -2.917725     -6.997483      7.239193
  H      -3.559750     -5.820912      8.398098
  H      -3.612190     -4.051962      6.691734
  H      -1.329389     -3.499469      6.496760
  H      -1.691855     -4.172562      8.094283
  H      -0.929559     -6.633850      8.566705
  H       0.973628     -8.183907      8.293883
  H       3.350904     -8.057374      5.406312
  H       2.703584     -9.112139      6.674995
  H       4.025424     -9.456464      8.581716
  H       5.876257     -8.783455     10.095726
  H       7.054151     -6.614965      9.742600
  H       6.357092     -5.125245      7.866736
  H       4.497526     -5.792884      6.372895
  H       2.365089     -5.879649      4.935986
  H       0.475083     -4.324680      5.220835
  N      -4.403569     -2.554513      4.730616
  N      -3.768203     -1.689097      5.544809
  H      -4.169517     -0.750897      5.579366
  H      -2.739092     -1.673150      5.495943
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.779894088048
  N      -3.205965     -3.310709      2.129920
  C      -2.879377     -4.224596      1.032475
  C      -2.682708     -5.639187      1.555291
  N      -3.728519     -5.989759      2.539636
  C      -5.020838     -6.331951      1.906593
  C      -6.165022     -6.053337      2.872345
  N      -5.958662     -4.755687      3.515291
  Mo     -4.115197     -4.078913      3.749459
  N      -3.005546     -5.102534      5.051671
  C      -2.357959     -6.319817      4.553814
  C      -3.261003     -6.993537      3.522601
  H      -2.156169     -7.040127      5.362157
  H      -1.371056     -6.096775      4.107398
  H      -4.148281     -7.391892      4.035088
  H      -2.747867     -7.831659      3.013423
  H      -7.110766     -6.078420      2.301965
  H      -6.239330     -6.866607      3.621883
  H      -5.126083     -5.676565      1.030399
  H      -5.031795     -7.381717      1.556878
  H      -1.944217     -3.933914      0.524985
  H      -3.668866     -4.209421      0.253296
  H      -1.718671     -5.688360      2.076580
  H      -2.659935     -6.371740      0.726171
  C      -3.121820     -1.460056      0.429405
  C      -2.919550     -1.893924      1.885290
  C      -1.514330     -1.467395      2.423230
  C      -0.364536     -2.318417      1.968283
  C      -0.058096     -3.501036      2.658545
  C       0.953061     -4.353702      2.221555
  C       1.710699     -4.045953      1.084575
  C       2.831477     -4.957683      0.626646
  C       4.068602     -4.820881      1.490046
  C       4.967823     -3.764302      1.294703
  C       6.082358     -3.611226      2.121351
  C       6.320016     -4.520090      3.155999
  C       5.440411     -5.587827      3.350452
  C       4.325489     -5.734487      2.522278
  C       1.428851     -2.851208      0.409091
  C       0.407298     -2.002149      0.841598
  C      -7.834916     -5.052198      5.139275
  C      -7.153227     -4.145243      4.111806
  C      -8.146166     -3.649592      3.026924
  C      -9.182888     -2.713795      3.587085
  C     -10.506253     -3.124463      3.806229
  C     -11.444726     -2.264560      4.374456
  C     -11.093603     -0.958224      4.742289
  C     -12.112968     -0.036594      5.375887
  C     -12.637937     -0.545667      6.703028
  C     -14.010472     -0.719206      6.917674
  C     -14.492102     -1.190632      8.142587
  C     -13.602156     -1.494903      9.173577
  C     -12.228616     -1.326527      8.970222
  C     -11.752751     -0.859203      7.745531
  C      -9.774680     -0.543935      4.520845
  C      -8.834766     -1.406030      3.953349
  C      -3.527151     -6.004615      7.322383
  C      -2.951311     -4.847155      6.497382
  C      -1.563949     -4.365507      7.016860
  C      -0.399252     -5.311429      6.889083
  C      -0.243296     -6.418029      7.739598
  C       0.830601     -7.296635      7.592631
  C       1.795289     -7.098579      6.595073
  C       2.986656     -8.022927      6.467303
  C       4.113538     -7.656098      7.414302
  C       4.490274     -8.514706      8.453848
  C       5.523108     -8.169513      9.330787
  C       6.195254     -6.956105      9.177953
  C       5.825780     -6.089582      8.144289
  C       4.793318     -6.437080      7.273884
  C       1.655318     -5.983014      5.760343
  C       0.580908     -5.106505      5.909419
  H      -4.121448     -1.750171      0.074760
  H      -2.376033     -1.899905     -0.247892
  H      -3.037366     -0.366274      0.352795
  H      -3.638672     -1.326609      2.495859
  H      -1.345043     -0.414850      2.142734
  H      -1.569369     -1.508097      3.522480
  H      -0.652145     -3.761781      3.536003
  H       1.158701     -5.273524      2.775405
  H       3.081676     -4.719504     -0.418098
  H       2.490362     -6.003866      0.652895
  H       4.786748     -3.048565      0.489052
  H       6.771250     -2.780932      1.954476
  H       7.193105     -4.404763      3.800545
  H       5.628888     -6.315260      4.142543
  H       3.655422     -6.587586      2.658052
  H       2.010718     -2.586439     -0.477472
  H       0.201642     -1.081088      0.290390
  H      -7.111719     -5.365543      5.906170
  H      -8.657505     -4.518570      5.636563
  H      -8.257818     -5.954292      4.670733
  H      -6.786482     -3.250698      4.636091
  H      -7.551472     -3.134890      2.255901
  H      -8.646766     -4.505545      2.547132
  H     -10.802864     -4.138638      3.526424
  H     -12.466300     -2.613642      4.544891
  H     -11.654228      0.955324      5.518651
  H     -12.964082      0.106219      4.691066
  H     -14.710374     -0.484133      6.111874
  H     -15.565904     -1.322984      8.288773
  H     -13.974540     -1.864909     10.130430
  H     -11.524869     -1.564305      9.770340
  H     -10.677777     -0.744153      7.587204
  H      -9.480382      0.472328      4.795897
  H      -7.809349     -1.061531      3.795043
  H      -4.544264     -6.235086      6.973520
  H      -2.924409     -6.920621      7.251955
  H      -3.580045     -5.727753      8.385761
  H      -3.611911     -3.982522      6.660341
  H      -1.325769     -3.434351      6.479045
  H      -1.700244     -4.096519      8.078135
  H      -0.970535     -6.591053      8.535667
  H       0.927765     -8.148082      8.271355
  H       3.359212     -7.986044      5.430848
  H       2.678397     -9.060617      6.663872
  H       3.969625     -9.467927      8.575308
  H       5.802392     -8.853191     10.134826
  H       7.002661     -6.685330      9.860441
  H       6.345051     -5.137686      8.017406
  H       4.502323     -5.746951      6.478928
  H       2.402938     -5.788483      4.986903
  H       0.505839     -4.238096      5.253371
  N      -4.392329     -2.507850      4.674681
  N      -3.757238     -1.632038      5.477997
  H      -4.161718     -0.694989      5.500429
  H      -2.728490     -1.613825      5.427129
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.780559526389
  N      -3.202746     -3.286486      2.033243
  C      -2.872408     -4.228194      0.960483
  C      -2.660523     -5.628078      1.517272
  N      -3.696708     -5.960447      2.517111
  C      -4.991332     -6.325925      1.903869
  C      -6.127235     -6.034224      2.874864
  N      -5.928304     -4.720153      3.485942
  Mo     -4.090227     -4.019303      3.682550
  N      -2.972328     -5.006271      5.006707
  C      -2.317342     -6.230987      4.534633
  C      -3.218386     -6.935362      3.522959
  H      -2.107942     -6.931637      5.358039
  H      -1.332974     -6.012328      4.080426
  H      -4.101466     -7.327439      4.047602
  H      -2.700624     -7.782493      3.033330
  H      -7.078296     -6.082983      2.314339
  H      -6.184941     -6.830262      3.643950
  H      -5.110860     -5.693734      1.012620
  H      -4.997647     -7.384126      1.579996
  H      -1.943275     -3.942204      0.439524
  H      -3.667503     -4.242183      0.186927
  H      -1.691971     -5.657975      2.031534
  H      -2.638714     -6.381671      0.707050
  C      -3.135303     -1.481520      0.281190
  C      -2.933097     -1.872655      1.748743
  C      -1.536549     -1.414665      2.281864
  C      -0.379096     -2.266289      1.851673
  C      -0.090427     -3.441908      2.558464
  C       0.924825     -4.302009      2.150433
  C       1.710403     -4.005585      1.029675
  C       2.837550     -4.930455      0.615294
  C       4.003198     -4.881728      1.582406
  C       4.901924     -3.807219      1.566592
  C       5.947889     -3.736096      2.487989
  C       6.114695     -4.743447      3.442526
  C       5.233233     -5.826693      3.461422
  C       4.187613     -5.893176      2.536753
  C       1.447928     -2.815455      0.337598
  C       0.414943     -1.962850      0.737129
  C      -7.781126     -5.017457      5.134776
  C      -7.121429     -4.114746      4.089400
  C      -8.134289     -3.642061      3.012273
  C      -9.181356     -2.725372      3.584191
  C     -10.490557     -3.163541      3.831725
  C     -11.433737     -2.323642      4.421446
  C     -11.101180     -1.011254      4.784246
  C     -12.123418     -0.115514      5.448705
  C     -12.603518     -0.643882      6.785338
  C     -13.966407     -0.845615      7.033776
  C     -14.407259     -1.335211      8.266811
  C     -13.485513     -1.630682      9.271954
  C     -12.121157     -1.434524      9.034750
  C     -11.686017     -0.948470      7.802277
  C      -9.796962     -0.568626      4.532359
  C      -8.852858     -1.410374      3.941954
  C      -3.517701     -5.844642      7.296470
  C      -2.917643     -4.717719      6.445028
  C      -1.524785     -4.246845      6.959409
  C      -0.377725     -5.217862      6.858282
  C      -0.253916     -6.321687      7.718380
  C       0.801999     -7.223377      7.586187
  C       1.782115     -7.051308      6.597691
  C       2.949974     -8.006893      6.482589
  C       4.083125     -7.668553      7.433205
  C       4.437226     -8.541152      8.469110
  C       5.477946     -8.227326      9.347844
  C       6.182045     -7.031220      9.200551
  C       5.835595     -6.150676      8.170842
  C       4.794034     -6.466447      7.298393
  C       1.678232     -5.936704      5.757361
  C       0.619725     -5.038710      5.890980
  H      -4.129716     -1.795122     -0.067775
  H      -2.381426     -1.929608     -0.381274
  H      -3.065319     -0.389281      0.174038
  H      -3.661656     -1.296411      2.339514
  H      -1.377420     -0.366074      1.981685
  H      -1.598384     -1.435135      3.381376
  H      -0.700544     -3.690058      3.427392
  H       1.120235     -5.214600      2.718988
  H       3.176135     -4.652406     -0.394100
  H       2.466576     -5.965079      0.561736
  H       4.773458     -3.011290      0.829185
  H       6.638037     -2.890710      2.460318
  H       6.931848     -4.688815      4.163877
  H       5.363374     -6.626749      4.192963
  H       3.515218     -6.755662      2.536225
  H       2.051867     -2.558622     -0.536307
  H       0.224361     -1.045317      0.174867
  H      -7.045335     -5.316019      5.895645
  H      -8.602226     -4.486328      5.636855
  H      -8.201790     -5.928279      4.681722
  H      -6.757928     -3.210681      4.599204
  H      -7.556683     -3.117619      2.234975
  H      -8.623090     -4.508587      2.539683
  H     -10.771313     -4.184364      3.560135
  H     -12.443042     -2.694555      4.616833
  H     -11.682763      0.885390      5.586087
  H     -12.994584      0.012461      4.786608
  H     -14.691240     -0.618050      6.248132
  H     -15.474210     -1.489187      8.439413
  H     -13.826054     -2.015330     10.234836
  H     -11.392658     -1.665349      9.814403
  H     -10.617948     -0.811770      7.617463
  H      -9.517300      0.452784      4.803342
  H      -7.838029     -1.045741      3.762564
  H      -4.535531     -6.069450      6.946162
  H      -2.929712     -6.771481      7.256899
  H      -3.575172     -5.537563      8.351309
  H      -3.567539     -3.840293      6.585220
  H      -1.265379     -3.333864      6.401445
  H      -1.662237     -3.949866      8.013201
  H      -0.991272     -6.473991      8.508882
  H       0.873291     -8.073820      8.269273
  H       3.328400     -7.985386      5.447543
  H       2.613308     -9.035055      6.681175
  H       3.892470     -9.481378      8.585305
  H       5.738889     -8.921991     10.148549
  H       6.996201     -6.784802      9.884233
  H       6.380023     -5.212639      8.047369
  H       4.522675     -5.765555      6.506475
  H       2.438932     -5.759086      4.992663
  H       0.566099     -4.173610      5.229090
  N      -4.371385     -2.427442      4.568391
  N      -3.736498     -1.532531      5.351436
  H      -4.150537     -0.599469      5.355492
  H      -2.708877     -1.504259      5.290159
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.781063422014
  N      -3.191558     -3.252245      2.045557
  C      -2.861722     -4.187103      0.966958
  C      -2.650982     -5.590962      1.513885
  N      -3.687388     -5.930041      2.510937
  C      -4.982676     -6.291521      1.896835
  C      -6.116692     -6.006141      2.871893
  N      -5.918084     -4.694848      3.489163
  Mo     -4.079351     -3.996567      3.689794
  N      -2.963495     -4.995065      5.006771
  C      -2.307230     -6.215045      4.524865
  C      -3.208204     -6.912421      3.508642
  H      -2.097288     -6.922321      5.342600
  H      -1.323267     -5.991911      4.072246
  H      -4.090517     -7.309534      4.030566
  H      -2.689765     -7.755085      3.012114
  H      -7.069179     -6.053938      2.313483
  H      -6.170894     -6.805708      3.637486
  H      -5.103632     -5.653927      1.009623
  H      -4.989248     -7.347763      1.566501
  H      -1.931835     -3.898518      0.448107
  H      -3.656875     -4.195506      0.193390
  H      -1.682809     -5.625013      2.028977
  H      -2.629512     -6.338705      0.698356
  C      -3.115061     -1.429140      0.312164
  C      -2.910267     -1.838800      1.774268
  C      -1.504534     -1.407199      2.303128
  C      -0.366976     -2.278330      1.858847
  C      -0.094204     -3.461447      2.560964
  C       0.904933     -4.336541      2.146411
  C       1.685693     -4.052434      1.018250
  C       2.795776     -4.995721      0.597800
  C       3.922752     -5.042531      1.609167
  C       4.802340     -3.960640      1.747208
  C       5.813119     -3.979273      2.708942
  C       5.962658     -5.084399      3.552099
  C       5.098837     -6.173308      3.418890
  C       4.086933     -6.149377      2.454790
  C       1.435331     -2.859278      0.327500
  C       0.421397     -1.988211      0.737387
  C      -7.774218     -5.000873      5.133741
  C      -7.111216     -4.092217      4.095288
  C      -8.119505     -3.610092      3.017683
  C      -9.173378     -2.703537      3.593374
  C     -10.482806     -3.148621      3.827189
  C     -11.432825     -2.317867      4.418827
  C     -11.107331     -1.007779      4.796496
  C     -12.138159     -0.121160      5.460269
  C     -12.636643     -0.669775      6.781744
  C     -14.002239     -0.880852      7.006303
  C     -14.459853     -1.388611      8.225821
  C     -13.552359     -1.693615      9.241020
  C     -12.185396     -1.488420      9.027537
  C     -11.733556     -0.984016      7.808569
  C      -9.802884     -0.558408      4.558787
  C      -8.851847     -1.391170      3.966767
  C      -3.501402     -5.859817      7.287091
  C      -2.909414     -4.720031      6.446855
  C      -1.520373     -4.238432      6.962266
  C      -0.354453     -5.184688      6.837785
  C      -0.201821     -6.303090      7.674589
  C       0.876236     -7.174680      7.521935
  C       1.852182     -6.955271      6.538711
  C       3.047830     -7.873511      6.408159
  C       4.161602     -7.533697      7.381022
  C       4.542844     -8.437319      8.380139
  C       5.565431     -8.123623      9.279884
  C       6.223528     -6.895939      9.191399
  C       5.848558     -5.983782      8.199962
  C       4.825146     -6.299594      7.306173
  C       1.718958     -5.827759      5.720308
  C       0.636703     -4.961454      5.872707
  H      -4.114904     -1.726957     -0.035064
  H      -2.369833     -1.878569     -0.359249
  H      -3.032555     -0.336785      0.216810
  H      -3.628517     -1.259905      2.375454
  H      -1.330087     -0.359277      2.009428
  H      -1.560090     -1.435160      3.402610
  H      -0.699838     -3.698890      3.436370
  H       1.095475     -5.248213      2.717988
  H       3.181548     -4.676527     -0.382298
  H       2.393472     -6.012645      0.473446
  H       4.685952     -3.088540      1.099268
  H       6.489681     -3.127490      2.801068
  H       6.751206     -5.099696      4.306523
  H       5.213161     -7.046014      4.064533
  H       3.421956     -7.009922      2.340575
  H       2.037931     -2.611402     -0.549983
  H       0.243211     -1.066084      0.178564
  H      -7.039653     -5.307068      5.892761
  H      -8.594105     -4.471403      5.639289
  H      -8.197157     -5.907224      4.674009
  H      -6.747241     -3.192172      4.611757
  H      -7.538203     -3.074790      2.250651
  H      -8.601314     -4.472983      2.531376
  H     -10.758258     -4.167376      3.542700
  H     -12.442497     -2.693487      4.602848
  H     -11.698659      0.877051      5.618920
  H     -13.000159      0.017646      4.788357
  H     -14.715951     -0.645344      6.212855
  H     -15.528687     -1.548944      8.380010
  H     -13.905953     -2.092347     10.193400
  H     -11.467965     -1.726353      9.815270
  H     -10.663414     -0.839851      7.642273
  H      -9.528856      0.461298      4.841624
  H      -7.837347     -1.021175      3.796911
  H      -4.517700     -6.087803      6.934375
  H      -2.907928     -6.782745      7.238102
  H      -3.561223     -5.563416      8.344928
  H      -3.567205     -3.850008      6.595665
  H      -1.278897     -3.312504      6.417820
  H      -1.656326     -3.959450      8.021244
  H      -0.931065     -6.488556      8.465311
  H       0.971475     -8.035960      8.188356
  H       3.435181     -7.809075      5.378148
  H       2.739402     -8.916676      6.571486
  H       4.034021     -9.401950      8.450134
  H       5.847927     -8.842822     10.051086
  H       7.023231     -6.649229      9.891845
  H       6.356113     -5.020337      8.123402
  H       4.529952     -5.573791      6.546192
  H       2.473714     -5.614610      4.958819
  H       0.557546     -4.085790      5.226458
  N      -4.356719     -2.411407      4.588764
  N      -3.718520     -1.522307      5.375983
  H      -4.132184     -0.589037      5.388234
  H      -2.690973     -1.493717      5.311528
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.781248268337
  N      -3.181347     -3.244695      2.124849
  C      -2.827362     -4.177255      1.054108
  C      -2.608597     -5.577233      1.608670
  N      -3.655012     -5.925085      2.593594
  C      -4.942237     -6.297022      1.969356
  C      -6.083611     -6.024263      2.940611
  N      -5.899700     -4.712396      3.560796
  Mo     -4.069187     -3.994463      3.767346
  N      -2.949475     -4.983394      5.087635
  C      -2.287203     -6.202600      4.613024
  C      -3.178425     -6.906316      3.593572
  H      -2.077916     -6.906764      5.434005
  H      -1.303077     -5.975796      4.163985
  H      -4.060832     -7.308747      4.110370
  H      -2.651776     -7.745416      3.099780
  H      -7.033955     -6.081214      2.379555
  H      -6.131074     -6.824988      3.705386
  H      -5.063935     -5.659254      1.082452
  H      -4.936640     -7.352957      1.637701
  H      -1.892163     -3.879794      0.548057
  H      -3.611163     -4.197597      0.269208
  H      -1.646309     -5.598050      2.137831
  H      -2.568436     -6.326469      0.795591
  C      -3.117363     -1.408669      0.400300
  C      -2.906107     -1.831275      1.858024
  C      -1.493056     -1.416863      2.376341
  C      -0.370532     -2.294049      1.902617
  C      -0.087981     -3.488821      2.586434
  C       0.919173     -4.348002      2.156389
  C       1.689332     -4.042156      1.024468
  C       2.821712     -4.955587      0.598440
  C       3.923485     -5.027040      1.635761
  C       4.733156     -3.910111      1.887136
  C       5.724590     -3.951379      2.867555
  C       5.924792     -5.114241      3.617432
  C       5.127094     -6.233208      3.375276
  C       4.130240     -6.185573      2.396080
  C       1.413001     -2.852027      0.341398
  C       0.398635     -1.991898      0.772371
  C      -7.764418     -5.016911      5.199891
  C      -7.102407     -4.115562      4.153986
  C      -8.103758     -3.654292      3.060028
  C      -9.171047     -2.745760      3.607334
  C     -10.482994     -3.191940      3.824392
  C     -11.449033     -2.351449      4.375278
  C     -11.138405     -1.029426      4.723748
  C     -12.190831     -0.126612      5.329826
  C     -12.725864     -0.634780      6.652865
  C     -14.096364     -0.847659      6.843285
  C     -14.588037     -1.313095      8.066428
  C     -13.710097     -1.573918      9.119303
  C     -12.338471     -1.367282      8.939749
  C     -11.852707     -0.904883      7.717238
  C      -9.830263     -0.580752      4.506750
  C      -8.862520     -1.424062      3.958592
  C      -3.482765     -5.826539      7.374831
  C      -2.886833     -4.696758      6.524246
  C      -1.488815     -4.221065      7.018617
  C      -0.329019     -5.172284      6.877931
  C      -0.146823     -6.270828      7.735061
  C       0.912596     -7.158635      7.551239
  C       1.833398     -6.982404      6.509005
  C       3.001450     -7.927278      6.334666
  C       4.181115     -7.581462      7.223393
  C       4.620592     -8.471792      8.210555
  C       5.703532     -8.153290      9.034741
  C       6.365730     -6.934425      8.880114
  C       5.934670     -6.036837      7.898355
  C       4.851064     -6.356980      7.080209
  C       1.671001     -5.876664      5.666847
  C       0.614945     -4.985770      5.858742
  H      -4.120242     -1.698129      0.054486
  H      -2.377361     -1.853898     -0.280157
  H      -3.031180     -0.315928      0.316083
  H      -3.618854     -1.254141      2.468211
  H      -1.314934     -0.367154      2.091705
  H      -1.533134     -1.456801      3.475416
  H      -0.683757     -3.740703      3.466393
  H       1.130611     -5.258663      2.722535
  H       3.228005     -4.591807     -0.358008
  H       2.438113     -5.973154      0.422070
  H       4.576744     -2.994464      1.311445
  H       6.346717     -3.072521      3.047522
  H       6.696870     -5.148187      4.388135
  H       5.276642     -7.145822      3.954231
  H       3.497767     -7.058941      2.219570
  H       2.008560     -2.588275     -0.536503
  H       0.209972     -1.064339      0.225999
  H      -7.030816     -5.310460      5.964771
  H      -8.589144     -4.486847      5.696704
  H      -8.180871     -5.930814      4.749260
  H      -6.749036     -3.206404      4.661689
  H      -7.516620     -3.125734      2.292723
  H      -8.570785     -4.528063      2.578639
  H     -10.747786     -4.218418      3.557963
  H     -12.461784     -2.725900      4.544186
  H     -11.759548      0.877891      5.469796
  H     -13.033658     -0.011925      4.629501
  H     -14.786988     -0.645228      6.020795
  H     -15.660290     -1.473790      8.194410
  H     -14.090288     -1.938683     10.075037
  H     -11.644028     -1.570531      9.757261
  H     -10.778959     -0.757889      7.578435
  H      -9.567452      0.447410      4.768834
  H      -7.846665     -1.052862      3.799483
  H      -4.505871     -6.041221      7.033783
  H      -2.902791     -6.758499      7.320453
  H      -3.526959     -5.526611      8.432630
  H      -3.536486     -3.820578      6.670606
  H      -1.251582     -3.302043      6.460442
  H      -1.605621     -3.930794      8.076854
  H      -0.838294     -6.429252      8.564818
  H       1.032207     -8.004036      8.233926
  H       3.322182     -7.901981      5.281374
  H       2.685139     -8.958811      6.550647
  H       4.107162     -9.428766      8.332871
  H       6.028947     -8.860866      9.799811
  H       7.211945     -6.683135      9.521856
  H       6.445011     -5.080014      7.770272
  H       4.514637     -5.643432      6.325347
  H       2.377316     -5.706051      4.850564
  H       0.507873     -4.129112      5.188849
  N      -4.360549     -2.412035      4.665560
  N      -3.734006     -1.519875      5.460352
  H      -4.153639     -0.588842      5.470374
  H      -2.705764     -1.482816      5.403137
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.781806363809
  N      -3.187614     -3.256900      2.088964
  C      -2.853914     -4.196835      1.016874
  C      -2.629856     -5.593557      1.576793
  N      -3.662457     -5.933153      2.580100
  C      -4.956816     -6.310946      1.972565
  C      -6.090277     -6.028335      2.949976
  N      -5.900722     -4.709578      3.553632
  Mo     -4.066505     -3.993828      3.741194
  N      -2.935765     -4.969677      5.061077
  C      -2.274836     -6.191380      4.591558
  C      -3.172949     -6.905066      3.583791
  H      -2.059045     -6.887979      5.417224
  H      -1.294106     -5.966884      4.133886
  H      -4.049333     -7.306407      4.111693
  H      -2.648265     -7.746294      3.091787
  H      -7.045151     -6.090866      2.397707
  H      -6.132395     -6.820562      3.723914
  H      -5.085755     -5.680252      1.081597
  H      -4.954898     -7.369554      1.649802
  H      -1.927533     -3.905545      0.492739
  H      -3.650792     -4.218740      0.245277
  H      -1.658467     -5.614542      2.088613
  H      -2.605335     -6.347362      0.767214
  C      -3.132720     -1.445614      0.342392
  C      -2.919903     -1.844821      1.806599
  C      -1.514123     -1.398876      2.326241
  C      -0.368813     -2.258029      1.874924
  C      -0.055303     -3.428990      2.586455
  C       0.961566     -4.280785      2.165380
  C       1.715738     -3.986882      1.020627
  C       2.843890     -4.902537      0.592505
  C       3.910754     -5.034266      1.659010
  C       4.672633     -3.920835      2.043089
  C       5.630060     -4.023308      3.052226
  C       5.845598     -5.245684      3.696166
  C       5.099905     -6.362497      3.317224
  C       4.137551     -6.254183      2.308907
  C       1.420657     -2.812424      0.319476
  C       0.393580     -1.961431      0.738427
  C      -7.757100     -5.000362      5.203740
  C      -7.098132     -4.105493      4.150822
  C      -8.103438     -3.644895      3.060677
  C      -9.172600     -2.740429      3.611074
  C     -10.480803     -3.194144      3.836569
  C     -11.448369     -2.359253      4.393253
  C     -11.143081     -1.035443      4.740084
  C     -12.195936     -0.138232      5.354642
  C     -12.720104     -0.651551      6.680072
  C     -14.087573     -0.877264      6.877656
  C     -14.568094     -1.350159      8.102471
  C     -13.681986     -1.604180      9.150217
  C     -12.313357     -1.383888      8.963745
  C     -11.838615     -0.914990      7.739338
  C      -9.839302     -0.578912      4.513546
  C      -8.869898     -1.416535      3.959303
  C      -3.450822     -5.802704      7.356282
  C      -2.869289     -4.672692      6.497518
  C      -1.475400     -4.184559      6.991153
  C      -0.312497     -5.132730      6.864046
  C      -0.150068     -6.238119      7.715407
  C       0.909082     -7.129174      7.544189
  C       1.847210     -6.950217      6.518426
  C       3.007321     -7.906070      6.350170
  C       4.182654     -7.575688      7.249867
  C       4.612941     -8.476834      8.231295
  C       5.694716     -8.171052      9.062359
  C       6.364660     -6.955088      8.919714
  C       5.943253     -6.047539      7.942754
  C       4.861330     -6.354884      7.118065
  C       1.707313     -5.833372      5.685699
  C       0.651918     -4.938683      5.866293
  H      -4.131467     -1.751807     -0.001335
  H      -2.386144     -1.892844     -0.329553
  H      -3.058463     -0.353202      0.242220
  H      -3.641268     -1.268621      2.406816
  H      -1.353754     -0.350743      2.025153
  H      -1.559741     -1.420305      3.425920
  H      -0.642907     -3.674668      3.473430
  H       1.186653     -5.181747      2.741991
  H       3.284814     -4.508938     -0.336554
  H       2.445426     -5.904425      0.364563
  H       4.501501     -2.959756      1.551757
  H       6.212911     -3.145718      3.338603
  H       6.591346     -5.328783      4.488705
  H       5.265795     -7.321956      3.810057
  H       3.555329     -7.130703      2.014061
  H       2.004023     -2.559371     -0.569749
  H       0.183601     -1.050321      0.172484
  H      -7.020507     -5.291084      5.966788
  H      -8.579057     -4.466778      5.701635
  H      -8.176192     -5.916006      4.758777
  H      -6.739365     -3.195237      4.653028
  H      -7.519737     -3.114100      2.292265
  H      -8.570010     -4.519251      2.579687
  H     -10.741491     -4.222047      3.571460
  H     -12.457747     -2.739757      4.568763
  H     -11.767385      0.867433      5.494077
  H     -13.043405     -0.025274      4.659657
  H     -14.784482     -0.680419      6.059105
  H     -15.637981     -1.522062      8.235705
  H     -14.053435     -1.974566     10.107272
  H     -11.612565     -1.581640      9.777250
  H     -10.766953     -0.757880      7.594978
  H      -9.581098      0.451004      4.773461
  H      -7.857306     -1.039303      3.793574
  H      -4.472413     -6.030312      7.019030
  H      -2.859875     -6.728266      7.305614
  H      -3.494910     -5.497034      8.412359
  H      -3.524198     -3.800306      6.640758
  H      -1.241378     -3.267097      6.428359
  H      -1.596607     -3.889179      8.047448
  H      -0.860878     -6.402502      8.527958
  H       1.010680     -7.982753      8.219621
  H       3.338405     -7.877348      5.300337
  H       2.678862     -8.935829      6.557016
  H       4.093228     -9.431640      8.344254
  H       6.012962     -8.886425      9.823233
  H       7.210056     -6.714170      9.566545
  H       6.460807     -5.093384      7.823838
  H       4.533985     -5.635113      6.364824
  H       2.432714     -5.657227      4.887116
  H       0.565446     -4.070537      5.209335
  N      -4.350172     -2.401932      4.626406
  N      -3.717676     -1.498898      5.402708
  H      -4.136330     -0.567527      5.406286
  H      -2.689833     -1.465106      5.336732
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.781996740139
  N      -3.190198     -3.232183      2.049163
  C      -2.861015     -4.176913      0.980182
  C      -2.629487     -5.569961      1.546398
  N      -3.654951     -5.906786      2.557411
  C      -4.952891     -6.288563      1.960649
  C      -6.077906     -6.006040      2.947527
  N      -5.886162     -4.685041      3.545563
  Mo     -4.052213     -3.963111      3.712978
  N      -2.906919     -4.930817      5.026144
  C      -2.252251     -6.156981      4.559005
  C      -3.157903     -6.874696      3.560976
  H      -2.032340     -6.849210      5.387104
  H      -1.274310     -5.937307      4.093157
  H      -4.030147     -7.274635      4.096805
  H      -2.636237     -7.717332      3.068247
  H      -7.037908     -6.073196      2.404769
  H      -6.109983     -6.795919      3.724352
  H      -5.090712     -5.660111      1.069395
  H      -4.951458     -7.348005      1.640601
  H      -1.938928     -3.886026      0.448355
  H      -3.662797     -4.205472      0.213874
  H      -1.655637     -5.585338      2.053136
  H      -2.607784     -6.328108      0.740733
  C      -3.152060     -1.429849      0.292100
  C      -2.928841     -1.820689      1.757045
  C      -1.521075     -1.369405      2.265350
  C      -0.378590     -2.233447      1.817243
  C      -0.060850     -3.395667      2.540789
  C       0.960673     -4.246225      2.130072
  C       1.714803     -3.961010      0.982604
  C       2.847772     -4.877178      0.567133
  C       3.863530     -5.078624      1.671989
  C       4.570220     -3.984395      2.193528
  C       5.488496     -4.154589      3.229085
  C       5.716193     -5.425843      3.765940
  C       5.019882     -6.521771      3.255419
  C       4.099588     -6.346604      2.217340
  C       1.412291     -2.797711      0.266602
  C       0.380083     -1.947501      0.675670
  C      -7.731059     -4.978163      5.207184
  C      -7.080202     -4.082121      4.150652
  C      -8.092629     -3.622203      3.067020
  C      -9.166983     -2.729638      3.626073
  C     -10.471214     -3.194657      3.851565
  C     -11.443620     -2.370855      4.416139
  C     -11.146788     -1.047853      4.772989
  C     -12.204518     -0.162940      5.396903
  C     -12.729497     -0.695469      6.714386
  C     -14.095366     -0.937703      6.903171
  C     -14.576364     -1.429266      8.120426
  C     -13.692354     -1.685755      9.169313
  C     -12.325292     -1.449094      8.991618
  C     -11.850042     -0.961509      7.774731
  C      -9.846810     -0.580181      4.547141
  C      -8.872984     -1.406223      3.983321
  C      -3.411626     -5.738386      7.332764
  C      -2.824864     -4.622355      6.459392
  C      -1.422692     -4.143436      6.939274
  C      -0.273350     -5.111082      6.833092
  C      -0.125735     -6.195377      7.713623
  C       0.924009     -7.102171      7.569573
  C       1.869283     -6.958776      6.544836
  C       3.024362     -7.926383      6.412454
  C       4.194694     -7.580696      7.313174
  C       4.623850     -8.467911      8.307759
  C       5.701465     -8.148323      9.139126
  C       6.367717     -6.931821      8.984242
  C       5.946592     -6.037716      7.994854
  C       4.868973     -6.358862      7.169878
  C       1.743289     -5.863816      5.681089
  C       0.695314     -4.954853      5.832404
  H      -4.152638     -1.738884     -0.043560
  H      -2.409653     -1.879534     -0.382626
  H      -3.079932     -0.337809      0.185976
  H      -3.647524     -1.242624      2.358580
  H      -1.361681     -0.324040      1.954037
  H      -1.561672     -1.380912      3.365402
  H      -0.645174     -3.632847      3.431835
  H       1.193059     -5.137477      2.718604
  H       3.337229     -4.452155     -0.323319
  H       2.444860     -5.860198      0.274064
  H       4.387670     -2.986643      1.786878
  H       6.030050     -3.291728      3.621619
  H       6.429287     -5.562165      4.580603
  H       5.191032     -7.517319      3.669311
  H       3.553718     -7.206443      1.821126
  H       1.996680     -2.550569     -0.623583
  H       0.167424     -1.042466      0.101085
  H      -6.988792     -5.268472      5.964852
  H      -8.550044     -4.445609      5.711054
  H      -8.152352     -5.894037      4.764719
  H      -6.719377     -3.171481      4.650788
  H      -7.514967     -3.082181      2.300520
  H      -8.553616     -4.497026      2.581419
  H     -10.724776     -4.222653      3.580097
  H     -12.449773     -2.759868      4.591434
  H     -11.780135      0.842460      5.550217
  H     -13.050883     -0.044170      4.701523
  H     -14.790626     -0.739192      6.083624
  H     -15.644947     -1.613931      8.246772
  H     -14.064175     -2.070677     10.120463
  H     -11.626140     -1.648583      9.806087
  H     -10.779458     -0.791732      7.637031
  H      -9.595217      0.449184      4.815525
  H      -7.863331     -1.020836      3.818623
  H      -4.439871     -5.954468      7.008350
  H      -2.833734     -6.671845      7.281718
  H      -3.439753     -5.425175      8.387162
  H      -3.469645     -3.741890      6.599211
  H      -1.176952     -3.240951      6.357466
  H      -1.538503     -3.824328      7.989274
  H      -0.838927     -6.328611      8.529659
  H       1.016670     -7.936223      8.270197
  H       3.364528     -7.927483      5.364740
  H       2.686964     -8.947800      6.644113
  H       4.106780     -9.422952      8.430507
  H       6.019287     -8.853223      9.909862
  H       7.209537     -6.679855      9.631535
  H       6.460891     -5.082963      7.866726
  H       4.542577     -5.650609      6.406121
  H       2.474615     -5.716993      4.881764
  H       0.621897     -4.101684      5.154930
  N      -4.330780     -2.368503      4.594698
  N      -3.693456     -1.460720      5.361233
  H      -4.111538     -0.529172      5.360421
  H      -2.666211     -1.428082      5.288830
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.781888456829
  N      -3.223416     -3.239062      1.982968
  C      -2.899041     -4.179239      0.909438
  C      -2.664502     -5.573693      1.470910
  N      -3.683957     -5.913077      2.485508
  C      -4.987207     -6.287163      1.896784
  C      -6.101804     -6.012717      2.897885
  N      -5.900305     -4.699751      3.509811
  Mo     -4.065839     -3.974739      3.655234
  N      -2.902629     -4.949733      4.947004
  C      -2.262427     -6.180373      4.470755
  C      -3.182094     -6.888441      3.478792
  H      -2.041275     -6.876017      5.295410
  H      -1.286943     -5.967864      3.996375
  H      -4.051045     -7.287316      4.020896
  H      -2.668869     -7.730771      2.976761
  H      -7.067187     -6.070620      2.363740
  H      -6.128473     -6.811970      3.665353
  H      -5.133399     -5.650079      1.013017
  H      -4.990665     -7.343634      1.566899
  H      -1.979353     -3.886011      0.375197
  H      -3.703347     -4.206242      0.145643
  H      -1.690314     -5.588842      1.974934
  H      -2.645039     -6.330344      0.663570
  C      -3.199012     -1.433338      0.228383
  C      -2.970801     -1.824437      1.692636
  C      -1.566003     -1.364051      2.200164
  C      -0.413268     -2.218988      1.761570
  C      -0.086169     -3.373445      2.490899
  C       0.956329     -4.206199      2.096445
  C       1.723632     -3.910158      0.959828
  C       2.878488     -4.807118      0.559439
  C       3.882231     -5.018654      1.674127
  C       4.585747     -3.930603      2.213056
  C       5.520310     -4.117715      3.230969
  C       5.761537     -5.398842      3.737835
  C       5.052928     -6.485854      3.224169
  C       4.123462     -6.294601      2.197428
  C       1.406820     -2.756330      0.234141
  C       0.352269     -1.925562      0.626054
  C      -7.730811     -5.003194      5.184398
  C      -7.087541     -4.099319      4.130732
  C      -8.109522     -3.626773      3.061990
  C      -9.171938     -2.731923      3.638792
  C     -10.476831     -3.189280      3.875171
  C     -11.437658     -2.361995      4.454382
  C     -11.127404     -1.044052      4.817571
  C     -12.171120     -0.156297      5.459794
  C     -12.671431     -0.683478      6.789175
  C     -14.034344     -0.918492      7.006175
  C     -14.493070     -1.403775      8.234447
  C     -13.589378     -1.661631      9.266068
  C     -12.225059     -1.432553      9.060094
  C     -11.772080     -0.950758      7.832412
  C      -9.826137     -0.584307      4.581906
  C      -8.864509     -1.413143      4.001710
  C      -3.399990     -5.761465      7.254188
  C      -2.806878     -4.648730      6.380907
  C      -1.398447     -4.184629      6.858564
  C      -0.263493     -5.172465      6.777089
  C      -0.134567     -6.230682      7.691236
  C       0.913901     -7.145173      7.592348
  C       1.881798     -7.030755      6.585188
  C       3.053457     -7.985608      6.522988
  C       4.181474     -7.598108      7.460562
  C       4.606442     -8.466674      8.473274
  C       5.643388     -8.107483      9.339560
  C       6.270687     -6.868102      9.203967
  C       5.851018     -5.991195      8.198789
  C       4.814332     -6.352585      7.338908
  C       1.768628     -5.966043      5.682430
  C       0.717948     -5.053580      5.783065
  H      -4.198812     -1.745777     -0.106259
  H      -2.456545     -1.878469     -0.448831
  H      -3.132247     -0.340607      0.124266
  H      -3.691689     -1.251107      2.295624
  H      -1.411481     -0.318616      1.886125
  H      -1.609962     -1.372974      3.300275
  H      -0.675961     -3.617234      3.375707
  H       1.197375     -5.090608      2.691617
  H       3.381509     -4.370282     -0.317975
  H       2.493085     -5.789499      0.243080
  H       4.396017     -2.926771      1.825804
  H       6.064578     -3.260508      3.632022
  H       6.488170     -5.547992      4.537385
  H       5.225124     -7.487576      3.624799
  H       3.570465     -7.148564      1.797928
  H       2.000719     -2.498427     -0.646511
  H       0.132715     -1.024662      0.047666
  H      -6.982509     -5.301600      5.932941
  H      -8.544112     -4.472998      5.700019
  H      -8.158197     -5.914289      4.737884
  H      -6.719639     -3.194027      4.635420
  H      -7.537223     -3.083821      2.293543
  H      -8.580218     -4.495272      2.574342
  H     -10.740194     -4.214012      3.600920
  H     -12.444724     -2.745052      4.637502
  H     -11.742364      0.848997      5.601986
  H     -13.030626     -0.037513      4.780796
  H     -14.745009     -0.719174      6.200152
  H     -15.559749     -1.582801      8.382883
  H     -13.943872     -2.041703     10.225736
  H     -11.510635     -1.633240      9.860859
  H     -10.703763     -0.786802      7.672466
  H      -9.563849      0.440804      4.856192
  H      -7.853318     -1.034651      3.830677
  H      -4.435917     -5.958282      6.942262
  H      -2.837611     -6.702898      7.187830
  H      -3.408522     -5.456958      8.311413
  H      -3.442079     -3.762242      6.527452
  H      -1.136372     -3.292330      6.268086
  H      -1.517110     -3.851031      7.903630
  H      -0.858075     -6.333045      8.502558
  H       0.997230     -7.951912      8.325359
  H       3.435276     -8.011181      5.488816
  H       2.720202     -9.003950      6.772184
  H       4.119320     -9.439031      8.581740
  H       5.960048     -8.799249     10.122509
  H       7.079900     -6.584430      9.879091
  H       6.333374     -5.017981      8.086495
  H       4.487967     -5.658766      6.562989
  H       2.516707     -5.845408      4.893889
  H       0.663085     -4.219436      5.081775
  N      -4.335693     -2.383230      4.543718
  N      -3.694169     -1.483238      5.316213
  H      -4.107571     -0.549779      5.318050
  H      -2.667240     -1.454951      5.242896
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782274713326
  N      -3.205210     -3.223801      2.021758
  C      -2.867553     -4.169712      0.957675
  C      -2.624360     -5.557476      1.531224
  N      -3.646393     -5.897476      2.543385
  C      -4.943771     -6.288291      1.952175
  C      -6.066490     -6.013991      2.944570
  N      -5.880541     -4.693158      3.544460
  Mo     -4.052863     -3.952146      3.694715
  N      -2.891769     -4.908255      5.001964
  C      -2.233925     -6.134067      4.538639
  C      -3.140110     -6.859573      3.547242
  H      -2.009773     -6.821021      5.369914
  H      -1.257955     -5.913303      4.068412
  H      -4.007752     -7.263595      4.087417
  H      -2.614871     -7.700252      3.054907
  H      -7.028196     -6.086052      2.405441
  H      -6.090557     -6.805740      3.719781
  H      -5.091037     -5.660992      1.061619
  H      -4.936613     -7.347757      1.631996
  H      -1.947125     -3.873201      0.426071
  H      -3.667564     -4.209290      0.189936
  H      -1.651931     -5.560204      2.040315
  H      -2.594452     -6.320315      0.730074
  C      -3.189410     -1.430630      0.254002
  C      -2.959847     -1.810538      1.720980
  C      -1.556290     -1.343358      2.223585
  C      -0.404688     -2.198690      1.782415
  C      -0.067905     -3.345907      2.519397
  C       0.972113     -4.180448      2.122423
  C       1.724122     -3.896190      0.972783
  C       2.866188     -4.803777      0.561252
  C       3.838391     -5.094599      1.685828
  C       4.478666     -4.042566      2.358896
  C       5.387451     -4.298588      3.384915
  C       5.669485     -5.615468      3.762912
  C       5.027034     -6.669418      3.112129
  C       4.118964     -6.408044      2.081053
  C       1.397960     -2.749745      0.239596
  C       0.348494     -1.914802      0.636454
  C      -7.725766     -4.996409      5.203850
  C      -7.076961     -4.095668      4.150517
  C      -8.090019     -3.635171      3.067846
  C      -9.167160     -2.747232      3.627970
  C     -10.468808     -3.216909      3.858027
  C     -11.443002     -2.395440      4.423096
  C     -11.150368     -1.070597      4.775973
  C     -12.208792     -0.188346      5.401698
  C     -12.710986     -0.706808      6.733658
  C     -14.071961     -0.958082      6.944392
  C     -14.532256     -1.435270      8.175252
  C     -13.632101     -1.668376      9.215815
  C     -12.269710     -1.422738      9.016188
  C     -11.815126     -0.949273      7.785892
  C      -9.852616     -0.598420      4.545957
  C      -8.877199     -1.421943      3.981510
  C      -3.388441     -5.703742      7.314399
  C      -2.800388     -4.594638      6.432861
  C      -1.391180     -4.125015      6.899934
  C      -0.252525     -5.106271      6.796318
  C      -0.110173     -6.178202      7.692615
  C       0.936118     -7.091282      7.563259
  C       1.886053     -6.963877      6.540559
  C       3.049764     -7.924644      6.439311
  C       4.194040     -7.567608      7.369176
  C       4.642517     -8.472871      8.338683
  C       5.696807     -8.143884      9.195872
  C       6.318648     -6.898500      9.094166
  C       5.876127     -5.985399      8.131907
  C       4.822026     -6.316742      7.281030
  C       1.760336     -5.885147      5.656380
  C       0.713050     -4.973030      5.789012
  H      -4.188148     -1.748904     -0.078343
  H      -2.445320     -1.877836     -0.420198
  H      -3.126432     -0.338502      0.142135
  H      -3.683209     -1.235573      2.319743
  H      -1.405817     -0.298885      1.904702
  H      -1.596217     -1.348057      3.323767
  H      -0.647164     -3.581584      3.413787
  H       1.221837     -5.058329      2.723455
  H       3.401183     -4.338877     -0.282403
  H       2.465421     -5.759763      0.186756
  H       4.255328     -3.011809      2.073805
  H       5.880855     -3.467542      3.892636
  H       6.377953     -5.819450      4.566724
  H       5.233288     -7.699962      3.408877
  H       3.620722     -7.236502      1.571155
  H       1.980855     -2.500810     -0.650989
  H       0.121386     -1.019914      0.051672
  H      -6.983341     -5.285994      5.961701
  H      -8.546912     -4.467537      5.708121
  H      -8.143889     -5.912631      4.759218
  H      -6.718860     -3.185260      4.652907
  H      -7.512747     -3.089836      2.304771
  H      -8.546670     -4.509468      2.577261
  H     -10.718863     -4.246618      3.590009
  H     -12.447260     -2.787855      4.601713
  H     -11.792802      0.823427      5.535528
  H     -13.065303     -0.087264      4.716079
  H     -14.779845     -0.777852      6.131465
  H     -15.597367     -1.627205      8.318771
  H     -13.987810     -2.041986     10.177561
  H     -11.558039     -1.603878      9.824037
  H     -10.748140     -0.772081      7.631143
  H      -9.604322      0.432372      4.811801
  H      -7.869214     -1.033560      3.813867
  H      -4.423465     -5.907505      7.003946
  H      -2.821920     -6.643286      7.255255
  H      -3.398552     -5.391449      8.369367
  H      -3.438426     -3.709257      6.573917
  H      -1.140452     -3.228965      6.310349
  H      -1.499542     -3.796690      7.947791
  H      -0.822729     -6.294769      8.511630
  H       1.027987     -7.911791      8.279856
  H       3.416283     -7.928544      5.399632
  H       2.713221     -8.946525      6.669413
  H       4.159644     -9.449946      8.420494
  H       6.031105     -8.863834      9.945391
  H       7.141351     -6.638323      9.762411
  H       6.354117     -5.007337      8.046451
  H       4.477062     -5.594603      6.539298
  H       2.493127     -5.755369      4.855174
  H       0.642807     -4.132516      5.096246
  N      -4.341254     -2.354425      4.566024
  N      -3.712309     -1.442820      5.335499
  H      -4.132249     -0.512283      5.325868
  H      -2.684773     -1.408261      5.271217
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782571025184
  N      -3.204285     -3.213155      2.013764
  C      -2.859597     -4.159251      0.952414
  C      -2.610702     -5.544538      1.528899
  N      -3.631881     -5.887493      2.541070
  C      -4.927923     -6.285367      1.952219
  C      -6.051207     -6.016045      2.945819
  N      -5.871621     -4.694481      3.545748
  Mo     -4.048393     -3.941313      3.689285
  N      -2.881493     -4.889809      4.996640
  C      -2.216813     -6.112813      4.535134
  C      -3.120136     -6.845120      3.546316
  H      -1.989095     -6.796889      5.367796
  H      -1.242239     -5.887960      4.064266
  H      -3.985100     -7.252660      4.087986
  H      -2.590828     -7.684078      3.055218
  H      -7.012796     -6.092696      2.406983
  H      -6.071186     -6.807962      3.720897
  H      -5.080149     -5.660283      1.060914
  H      -4.915903     -7.345217      1.633279
  H      -1.939093     -3.859093      0.422641
  H      -3.657486     -4.204280      0.182691
  H      -1.638987     -5.540433      2.040090
  H      -2.575132     -6.309226      0.729821
  C      -3.186730     -1.424295      0.240765
  C      -2.963827     -1.799707      1.709883
  C      -1.564902     -1.328026      2.220370
  C      -0.409238     -2.184052      1.790138
  C      -0.083463     -3.332291      2.530230
  C       0.957246     -4.170917      2.143681
  C       1.723653     -3.888086      1.003541
  C       2.860860     -4.803830      0.599325
  C       3.773210     -5.189809      1.744888
  C       4.334664     -4.200214      2.567051
  C       5.184944     -4.541197      3.618302
  C       5.490799     -5.882717      3.869599
  C       4.930827     -6.876187      3.065738
  C       4.075492     -6.529934      2.014331
  C       1.410694     -2.738440      0.268981
  C       0.358725     -1.901008      0.653673
  C      -7.719400     -5.005727      5.201535
  C      -7.071331     -4.101858      4.150068
  C      -8.082851     -3.644110      3.064429
  C      -9.165233     -2.760654      3.621700
  C     -10.464612     -3.236380      3.851939
  C     -11.443337     -2.418400      4.414371
  C     -11.157964     -1.090822      4.762973
  C     -12.220948     -0.212383      5.386163
  C     -12.706663     -0.720088      6.728300
  C     -14.063455     -0.980829      6.953974
  C     -14.508707     -1.447233      8.194459
  C     -13.597403     -1.660071      9.229666
  C     -12.239023     -1.405032      9.015010
  C     -11.799462     -0.942328      7.775218
  C      -9.862514     -0.612536      4.532500
  C      -8.882312     -1.432862      3.971789
  C      -3.372833     -5.698276      7.305638
  C      -2.796027     -4.579351      6.428734
  C      -1.393811     -4.091876      6.899376
  C      -0.235567     -5.048436      6.781371
  C      -0.073317     -6.135780      7.655823
  C       0.989374     -7.026686      7.507320
  C       1.935084     -6.862128      6.485734
  C       3.110292     -7.804668      6.358405
  C       4.239998     -7.476350      7.316433
  C       4.718758     -8.435727      8.217000
  C       5.763447     -8.137728      9.096711
  C       6.346507     -6.869660      9.086532
  C       5.874594     -5.902958      8.193006
  C       4.829515     -6.203573      7.319600
  C       1.790741     -5.766857      5.625658
  C       0.728726     -4.875539      5.779265
  H      -4.182550     -1.746945     -0.096251
  H      -2.437291     -1.870215     -0.428563
  H      -3.127237     -0.332262      0.126769
  H      -3.693095     -1.226056      2.302950
  H      -1.413227     -0.283894      1.901097
  H      -1.612952     -1.331119      3.320127
  H      -0.674321     -3.567234      3.417746
  H       1.197292     -5.049706      2.746989
  H       3.448350     -4.307512     -0.190421
  H       2.455910     -5.724470      0.146690
  H       4.088493     -3.151701      2.383848
  H       5.613233     -3.757294      4.246036
  H       6.153549     -6.153155      4.692840
  H       5.156956     -7.926075      3.260107
  H       3.635309     -7.311897      1.390553
  H       2.006202     -2.488924     -0.613144
  H       0.141599     -1.004665      0.067321
  H      -6.977968     -5.293146      5.961212
  H      -8.543705     -4.480297      5.704131
  H      -8.133144     -5.923256      4.755615
  H      -6.717538     -3.190527      4.653611
  H      -7.504891     -3.095556      2.304146
  H      -8.533668     -4.519866      2.571047
  H     -10.709195     -4.268007      3.586194
  H     -12.445814     -2.815371      4.593029
  H     -11.814872      0.805329      5.504674
  H     -13.083987     -0.128549      4.706448
  H     -14.780021     -0.816103      6.145369
  H     -15.570840     -1.646410      8.349811
  H     -13.941371     -2.025148     10.198934
  H     -11.518689     -1.570352      9.818581
  H     -10.735499     -0.757536      7.608809
  H      -9.620182      0.420619      4.794613
  H      -7.876391     -1.039670      3.802851
  H      -4.405628     -5.911334      6.994129
  H      -2.796767     -6.632077      7.243024
  H      -3.386632     -5.390566      8.361979
  H      -3.446270     -3.703139      6.572251
  H      -1.160288     -3.184325      6.320497
  H      -1.505949     -3.777733      7.951213
  H      -0.785699     -6.285112      8.469711
  H       1.093224     -7.863417      8.203252
  H       3.488608     -7.761497      5.324311
  H       2.783135     -8.839255      6.541709
  H       4.266068     -9.430464      8.227524
  H       6.120422     -8.899563      9.792492
  H       7.161550     -6.633413      9.772810
  H       6.321709     -4.906862      8.179748
  H       4.459411     -5.439380      6.633367
  H       2.518192     -5.609518      4.824815
  H       0.640725     -4.025312      5.100136
  N      -4.345755     -2.340717      4.551433
  N      -3.724419     -1.426671      5.325120
  H      -4.143319     -0.495629      5.306835
  H      -2.695897     -1.393274      5.272683
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782435038541
  N      -3.190023     -3.173789      2.016399
  C      -2.841515     -4.118148      0.954447
  C      -2.586207     -5.502269      1.530843
  N      -3.604818     -5.850099      2.544114
  C      -4.898717     -6.255368      1.956007
  C      -6.023870     -5.990365      2.948536
  N      -5.851420     -4.667046      3.546627
  Mo     -4.032130     -3.904739      3.691101
  N      -2.860150     -4.845294      4.999151
  C      -2.187902     -6.064843      4.539367
  C      -3.087120     -6.803414      3.550903
  H      -1.956203     -6.746290      5.372946
  H      -1.214346     -5.834691      4.068526
  H      -3.949725     -7.215139      4.093224
  H      -2.553144     -7.640144      3.060934
  H      -6.984729     -6.072459      2.409260
  H      -6.040586     -6.781461      3.724519
  H      -5.054263     -5.632171      1.063903
  H      -4.881494     -7.315470      1.638186
  H      -1.922194     -3.814111      0.425049
  H      -3.638972     -4.165753      0.184392
  H      -1.614367     -5.492766      2.041768
  H      -2.546554     -6.267200      0.732158
  C      -3.170228     -1.381331      0.247137
  C      -2.947279     -1.759763      1.715426
  C      -1.548048     -1.290663      2.228175
  C      -0.393870     -2.147524      1.795529
  C      -0.073396     -3.300171      2.530432
  C       0.954302     -4.149660      2.132737
  C       1.716582     -3.870510      0.989564
  C       2.823968     -4.808186      0.557033
  C       3.686555     -5.329212      1.686834
  C       4.216955     -4.447852      2.642200
  C       5.031830     -4.915814      3.672668
  C       5.334068     -6.278242      3.768276
  C       4.806096     -7.165278      2.829539
  C       3.984818     -6.692293      1.800669
  C       1.416945     -2.709401      0.266778
  C       0.375228     -1.863547      0.659843
  C      -7.703456     -4.991038      5.194180
  C      -7.055288     -4.080415      4.148524
  C      -8.064900     -3.623372      3.061014
  C      -9.158350     -2.754275      3.619278
  C     -10.453341     -3.245309      3.841931
  C     -11.442329     -2.442013      4.407433
  C     -11.171941     -1.114337      4.767216
  C     -12.245751     -0.252458      5.394988
  C     -12.731354     -0.778717      6.729983
  C     -14.085319     -1.061663      6.945779
  C     -14.530065     -1.546987      8.179178
  C     -13.621142     -1.756494      9.217140
  C     -12.265577     -1.479180      9.012382
  C     -11.826424     -0.997905      7.779532
  C      -9.881013     -0.620524      4.543963
  C      -8.890557     -1.426089      3.979777
  C      -3.339317     -5.640856      7.316627
  C      -2.770241     -4.526164      6.429158
  C      -1.367438     -4.030491      6.888535
  C      -0.205962     -4.983403      6.774714
  C      -0.036976     -6.060851      7.660149
  C       1.032710     -6.944862      7.522717
  C       1.978790     -6.783409      6.500764
  C       3.162296     -7.716493      6.387400
  C       4.269066     -7.392721      7.373615
  C       4.766781     -8.373904      8.239843
  C       5.794178     -8.082664      9.141818
  C       6.341096     -6.799444      9.189019
  C       5.850056     -5.810631      8.330639
  C       4.822161     -6.104771      7.434841
  C       1.825527     -5.700030      5.627166
  C       0.755772     -4.815734      5.769486
  H      -4.166750     -1.701717     -0.090052
  H      -2.421814     -1.827347     -0.423334
  H      -3.108954     -0.289174      0.135064
  H      -3.676293     -1.187033      2.309573
  H      -1.393842     -0.245769      1.912642
  H      -1.596192     -1.297226      3.328011
  H      -0.662452     -3.533897      3.419530
  H       1.185592     -5.035650      2.728653
  H       3.458797     -4.285457     -0.177787
  H       2.391511     -5.669977      0.020596
  H       3.972579     -3.384930      2.580523
  H       5.433646     -4.215280      4.407436
  H       5.967972     -6.647482      4.575692
  H       5.030334     -8.231079      2.899952
  H       3.572204     -7.391379      1.068816
  H       2.010538     -2.461539     -0.617142
  H       0.164077     -0.962528      0.078489
  H      -6.963519     -5.279266      5.955003
  H      -8.531026     -4.470536      5.696557
  H      -8.112859     -5.908001      4.743106
  H      -6.707227     -3.169454      4.656687
  H      -7.488172     -3.064115      2.307594
  H      -8.505548     -4.499435      2.559028
  H     -10.686114     -4.277466      3.567756
  H     -12.440931     -2.851031      4.580494
  H     -11.850092      0.767896      5.525209
  H     -13.107006     -0.170483      4.712801
  H     -14.799955     -0.899823      6.134901
  H     -15.589887     -1.763590      8.326800
  H     -13.964707     -2.136323     10.180870
  H     -11.547097     -1.641833      9.818158
  H     -10.764398     -0.796070      7.620586
  H      -9.650650      0.413194      4.814519
  H      -7.888357     -1.021080      3.816774
  H      -4.373603     -5.858050      7.012912
  H      -2.761497     -6.573688      7.256293
  H      -3.347225     -5.327026      8.371200
  H      -3.422615     -3.650936      6.569660
  H      -1.140110     -3.126838      6.301261
  H      -1.475676     -3.708141      7.938325
  H      -0.749068     -6.206813      8.474876
  H       1.141649     -7.773590      8.227415
  H       3.562469     -7.658700      5.362558
  H       2.838926     -8.755588      6.551995
  H       4.342109     -9.380419      8.206100
  H       6.165837     -8.861712      9.810351
  H       7.142373     -6.568454      9.893072
  H       6.268313     -4.802638      8.362999
  H       4.434909     -5.323600      6.777255
  H       2.553323     -5.545865      4.825773
  H       0.660566     -3.975950      5.078389
  N      -4.339970     -2.305365      4.551940
  N      -3.723263     -1.387387      5.324737
  H      -4.145816     -0.458060      5.305000
  H      -2.694771     -1.350616      5.274295
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782364504137
  N      -3.194415     -3.176577      2.012779
  C      -2.854576     -4.115710      0.942767
  C      -2.609157     -5.506289      1.509062
  N      -3.628438     -5.853750      2.522190
  C      -4.924085     -6.246313      1.929770
  C      -6.048814     -5.978286      2.921357
  N      -5.866506     -4.659792      3.527023
  Mo     -4.041781     -3.913194      3.681496
  N      -2.875902     -4.867345      4.985423
  C      -2.213745     -6.090188      4.519072
  C      -3.118251     -6.816336      3.525048
  H      -1.986540     -6.778006      5.348460
  H      -1.238499     -5.864840      4.049816
  H      -3.984768     -7.223030      4.065132
  H      -2.591654     -7.655459      3.031231
  H      -7.009465     -6.049270      2.380479
  H      -6.073179     -6.773827      3.692682
  H      -5.073068     -5.616701      1.041031
  H      -4.914179     -7.304602      1.605892
  H      -1.933988     -3.814623      0.414404
  H      -3.653235     -4.150984      0.173313
  H      -1.636544     -5.508274      2.017012
  H      -2.576769     -6.265717      0.704875
  C      -3.164573     -1.370018      0.259373
  C      -2.941521     -1.761004      1.724198
  C      -1.539566     -1.297669      2.238334
  C      -0.382217     -2.147775      1.799519
  C      -0.060876     -3.310388      2.517710
  C       0.961544     -4.158972      2.101682
  C       1.721085     -3.864926      0.960905
  C       2.819154     -4.798639      0.498818
  C       3.739817     -5.290214      1.594709
  C       4.409370     -4.386594      2.434358
  C       5.277197     -4.842290      3.427276
  C       5.489544     -6.213625      3.602377
  C       4.826431     -7.121796      2.775615
  C       3.958581     -6.660413      1.781821
  C       1.425977     -2.688894      0.260250
  C       0.388015     -1.846906      0.668489
  C      -7.714969     -4.984769      5.176724
  C      -7.066579     -4.070871      4.134140
  C      -8.079305     -3.606262      3.053211
  C      -9.166150     -2.734748      3.620757
  C     -10.463501     -3.220502      3.841166
  C     -11.447153     -2.417058      4.415487
  C     -11.168419     -1.095003      4.788928
  C     -12.236459     -0.234554      5.428328
  C     -12.728729     -0.778380      6.753955
  C     -14.085300     -1.054598      6.962395
  C     -14.536046     -1.558356      8.186188
  C     -13.630684     -1.793120      9.221860
  C     -12.272636     -1.522638      9.024441
  C     -11.827447     -1.023115      7.801011
  C      -9.874976     -0.606396      4.568311
  C      -8.890186     -1.411602      3.993570
  C      -3.360816     -5.660288      7.304868
  C      -2.785424     -4.549772      6.416608
  C      -1.382590     -4.058256      6.880991
  C      -0.227300     -5.020685      6.793463
  C      -0.063815     -6.069726      7.713313
  C       1.005777     -6.958517      7.610685
  C       1.955197     -6.832999      6.586695
  C       3.138970     -7.769315      6.508446
  C       4.244342     -7.410732      7.484158
  C       4.737723     -8.359113      8.388644
  C       5.765730     -8.036709      9.279291
  C       6.318232     -6.755071      9.276300
  C       5.832434     -5.798633      8.379178
  C       4.804071     -6.123616      7.494741
  C       1.804670     -5.780394      5.675915
  C       0.737087     -4.888345      5.785891
  H      -4.162859     -1.683391     -0.079186
  H      -2.418754     -1.814260     -0.415243
  H      -3.098581     -0.277258      0.155745
  H      -3.667278     -1.190787      2.324376
  H      -1.385097     -0.250796      1.929438
  H      -1.586309     -1.311004      3.338293
  H      -0.649566     -3.557161      3.403195
  H       1.186580     -5.057906      2.680310
  H       3.415026     -4.288407     -0.276274
  H       2.368784     -5.675538      0.003881
  H       4.237656     -3.314928      2.310344
  H       5.785648     -4.124717      4.074321
  H       6.159578     -6.571069      4.386122
  H       4.982353     -8.194647      2.905923
  H       3.442746     -7.375932      1.136247
  H       2.015110     -2.430312     -0.623589
  H       0.175930     -0.938156      0.099558
  H      -6.973704     -5.280856      5.933137
  H      -8.538365     -4.463300      5.685177
  H      -8.130297     -5.897070      4.721408
  H      -6.714462     -3.163634      4.646335
  H      -7.505324     -3.047819      2.297121
  H      -8.528279     -4.478726      2.552340
  H     -10.702350     -4.248954      3.558346
  H     -12.447422     -2.822595      4.587133
  H     -11.833690      0.780743      5.574886
  H     -13.095921     -0.136244      4.746035
  H     -14.797062     -0.873658      6.153033
  H     -15.597705     -1.769772      8.328011
  H     -13.978914     -2.187482     10.178061
  H     -11.556912     -1.705404      9.828363
  H     -10.763462     -0.827537      7.647310
  H      -9.638003      0.423010      4.849515
  H      -7.885741     -1.010718      3.833956
  H      -4.395155     -5.874523      6.999033
  H      -2.785928     -6.595155      7.247848
  H      -3.370083     -5.344292      8.358710
  H      -3.433548     -3.670981      6.554007
  H      -1.144200     -3.163743      6.284125
  H      -1.497333     -3.722375      7.925853
  H      -0.778107     -6.185699      8.531023
  H       1.112379     -7.761452      8.344914
  H       3.542120     -7.746788      5.483547
  H       2.815451     -8.802497      6.707171
  H       4.308850     -9.364399      8.394552
  H       6.133703     -8.790270      9.978396
  H       7.120146     -6.500016      9.971266
  H       6.255427     -4.792207      8.371870
  H       4.420555     -5.366881      6.806572
  H       2.539080     -5.650498      4.876259
  H       0.649932     -4.068773      5.070270
  N      -4.340946     -2.320315      4.557874
  N      -3.716693     -1.411476      5.335322
  H      -4.131064     -0.478435      5.320591
  H      -2.688064     -1.383556      5.285657
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782733348414
  N      -3.204339     -3.198373      1.980795
  C      -2.866372     -4.150636      0.922472
  C      -2.614181     -5.532887      1.505245
  N      -3.628492     -5.869114      2.526617
  C      -4.927544     -6.270049      1.946907
  C      -6.045033     -5.994614      2.945026
  N      -5.861213     -4.669517      3.535977
  Mo     -4.036857     -3.916611      3.665957
  N      -2.860693     -4.856179      4.971706
  C      -2.201973     -6.084091      4.514715
  C      -3.111983     -6.821109      3.535089
  H      -1.970922     -6.763209      5.350586
  H      -1.229486     -5.864358      4.037337
  H      -3.974716     -7.223045      4.084548
  H      -2.587600     -7.664380      3.046372
  H      -7.010013     -6.074035      2.412918
  H      -6.060428     -6.781897      3.724966
  H      -5.084153     -5.649735      1.052996
  H      -4.917642     -7.331659      1.633878
  H      -1.949356     -3.853503      0.385203
  H      -3.668906     -4.199546      0.157894
  H      -1.638881     -5.526907      2.008595
  H      -2.585171     -6.302164      0.710386
  C      -3.202442     -1.422759      0.195931
  C      -2.967919     -1.786217      1.666163
  C      -1.566431     -1.304908      2.160555
  C      -0.410418     -2.165749      1.740860
  C      -0.078528     -3.300913      2.497665
  C       0.964044     -4.142584      2.120621
  C       1.724902     -3.876282      0.973260
  C       2.858887     -4.795637      0.570769
  C       3.765694     -5.202132      1.712846
  C       4.351189     -4.231857      2.541179
  C       5.204464     -4.600106      3.581157
  C       5.486268     -5.949600      3.816508
  C       4.900404     -6.924176      3.007335
  C       4.046207     -6.550225      1.965475
  C       1.403926     -2.740431      0.220380
  C       0.351688     -1.899982      0.595775
  C      -7.692748     -4.977724      5.209415
  C      -7.057071     -4.076684      4.148000
  C      -8.080347     -3.627418      3.070249
  C      -9.165181     -2.752041      3.635548
  C     -10.460935     -3.236922      3.867434
  C     -11.443064     -2.428032      4.436848
  C     -11.164447     -1.101022      4.792786
  C     -12.230962     -0.232950      5.424550
  C     -12.716535     -0.757688      6.760243
  C     -14.071993     -1.030649      6.979581
  C     -14.516907     -1.513970      8.213715
  C     -13.606613     -1.731595      9.248829
  C     -12.249589     -1.464316      9.040507
  C     -11.810325     -0.984804      7.806993
  C      -9.872568     -0.613613      4.561047
  C      -8.889235     -1.424425      3.991827
  C      -3.352625     -5.647712      7.285943
  C      -2.770987     -4.537323      6.402233
  C      -1.366097     -4.056856      6.871832
  C      -0.218106     -5.027831      6.774979
  C      -0.070624     -6.097440      7.673595
  C       0.983912     -7.001751      7.550716
  C       1.935856     -6.869438      6.530103
  C       3.103743     -7.824040      6.430483
  C       4.221747     -7.499310      7.403101
  C       4.705403     -8.468466      8.290658
  C       5.742566     -8.174710      9.180744
  C       6.312639     -6.900852      9.194999
  C       5.834883     -5.923830      8.315990
  C       4.797821     -6.220562      7.431924
  C       1.805632     -5.792427      5.645163
  C       0.751963     -4.886610      5.773836
  H      -4.199862     -1.750137     -0.131544
  H      -2.456773     -1.872129     -0.475306
  H      -3.146269     -0.331447      0.073287
  H      -3.693897     -1.210429      2.261045
  H      -1.417400     -0.266796      1.820873
  H      -1.608498     -1.287427      3.260500
  H      -0.664594     -3.522850      3.391372
  H       1.207818     -5.011418      2.736709
  H       3.455083     -4.300349     -0.213566
  H       2.447011     -5.708333      0.108259
  H       4.126776     -3.176757      2.368389
  H       5.651059     -3.831268      4.214738
  H       6.146987     -6.239322      4.634897
  H       5.105934     -7.981030      3.189231
  H       3.587036     -7.317428      1.337066
  H       1.995313     -2.502704     -0.667781
  H       0.129629     -1.013895     -0.004232
  H      -6.942520     -5.262720      5.961264
  H      -8.511335     -4.450987      5.720062
  H      -8.111474     -5.896579      4.770822
  H      -6.701928     -3.161989      4.644576
  H      -7.513344     -3.076330      2.303601
  H      -8.529946     -4.507029      2.582530
  H     -10.699771     -4.268710      3.597134
  H     -12.442463     -2.832299      4.616446
  H     -11.828607      0.784758      5.554794
  H     -13.093595     -0.144789      4.744829
  H     -14.787709     -0.862398      6.170941
  H     -15.577915     -1.722678      8.364136
  H     -13.950286     -2.109864     10.213141
  H     -11.530083     -1.633281      9.844068
  H     -10.747275     -0.790758      7.645282
  H      -9.635655      0.419282      4.829109
  H      -7.886219     -1.024055      3.822471
  H      -4.387299     -5.856219      6.977485
  H      -2.782033     -6.585172      7.226897
  H      -3.362325     -5.334476      8.340638
  H      -3.415320     -3.656141      6.540349
  H      -1.120810     -3.159075      6.282417
  H      -1.479981     -3.728771      7.919237
  H      -0.787686     -6.220392      8.487930
  H       1.078271     -7.821278      8.268100
  H       3.500313     -7.792576      5.402447
  H       2.764127     -8.854356      6.615638
  H       4.262278     -9.467556      8.283050
  H       6.103512     -8.944249      9.865933
  H       7.121442     -6.667713      9.889684
  H       6.271153     -4.922863      8.322658
  H       4.421831     -5.448561      6.757808
  H       2.542893     -5.656552      4.849214
  H       0.681487     -4.046014      5.081304
  N      -4.329521     -2.312244      4.522984
  N      -3.703107     -1.394592      5.288295
  H      -4.118744     -0.462265      5.264696
  H      -2.674863     -1.364604      5.231459
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782777075057
  N      -3.203346     -3.201682      1.982317
  C      -2.859715     -4.152530      0.924705
  C      -2.609642     -5.535640      1.506704
  N      -3.627242     -5.873524      2.524351
  C      -4.924058     -6.275353      1.940584
  C      -6.045239     -6.002313      2.935348
  N      -5.865207     -4.678201      3.529432
  Mo     -4.042860     -3.921548      3.663772
  N      -2.871398     -4.860798      4.973653
  C      -2.208260     -6.087161      4.518035
  C      -3.113421     -6.825188      3.534677
  H      -1.978666     -6.766492      5.353928
  H      -1.234614     -5.865056      4.044427
  H      -3.977677     -7.228389      4.080799
  H      -2.586011     -7.667785      3.047865
  H      -7.007996     -6.081636      2.399135
  H      -6.063068     -6.791060      3.713745
  H      -5.079072     -5.655154      1.046293
  H      -4.912003     -7.336832      1.627057
  H      -1.939981     -3.854246      0.392720
  H      -3.658367     -4.200817      0.155960
  H      -1.635871     -5.530087      2.013315
  H      -2.577554     -6.304049      0.711146
  C      -3.181732     -1.420440      0.201494
  C      -2.963211     -1.788857      1.673007
  C      -1.567137     -1.309400      2.185824
  C      -0.405944     -2.165216      1.769819
  C      -0.087553     -3.312521      2.513781
  C       0.953978     -4.154778      2.135186
  C       1.731300     -3.873673      1.002671
  C       2.863034     -4.794474      0.597189
  C       3.754940     -5.227294      1.741566
  C       4.340040     -4.275361      2.591035
  C       5.175421     -4.667227      3.637117
  C       5.442238     -6.022459      3.855664
  C       4.860858     -6.978811      3.021920
  C       4.021346     -6.581609      1.976611
  C       1.428267     -2.721648      0.266664
  C       0.374085     -1.883224      0.640817
  C      -7.701181     -4.991961      5.197310
  C      -7.063713     -4.088414      4.139016
  C      -8.084749     -3.639039      3.058953
  C      -9.169602     -2.762409      3.622378
  C     -10.465757     -3.246053      3.854347
  C     -11.447265     -2.435850      4.423088
  C     -11.167638     -1.108718      4.777739
  C     -12.232661     -0.240220      5.411119
  C     -12.702747     -0.755084      6.756264
  C     -14.055854     -1.024692      6.993517
  C     -14.486777     -1.498440      8.236269
  C     -13.564592     -1.709797      9.262125
  C     -12.209808     -1.445885      9.035851
  C     -11.784525     -0.975890      7.793808
  C      -9.875488     -0.622395      4.545268
  C      -8.892705     -1.434640      3.977279
  C      -3.367539     -5.654849      7.287424
  C      -2.788487     -4.541892      6.404570
  C      -1.388498     -4.050583      6.877870
  C      -0.230827     -5.009267      6.776019
  C      -0.070106     -6.082322      7.668463
  C       0.992059     -6.976077      7.536256
  C       1.937842     -6.830339      6.511564
  C       3.109906     -7.777662      6.397544
  C       4.231716     -7.458887      7.367810
  C       4.738547     -8.442374      8.226202
  C       5.781700     -8.156164      9.111552
  C       6.335477     -6.875576      9.149842
  C       5.835064     -5.884377      8.299823
  C       4.791568     -6.173527      7.420614
  C       1.795563     -5.749018      5.634111
  C       0.734957     -4.852921      5.773040
  H      -4.175388     -1.747058     -0.138094
  H      -2.428441     -1.867008     -0.463082
  H      -3.124749     -0.328714      0.083300
  H      -3.695937     -1.214877      2.261302
  H      -1.416004     -0.268065      1.857286
  H      -1.620533     -1.301860      3.285401
  H      -0.687605     -3.546538      3.395111
  H       1.183567     -5.035764      2.738966
  H       3.471114     -4.289444     -0.171611
  H       2.450647     -5.696128      0.113587
  H       4.126738     -3.215734      2.432605
  H       5.618955     -3.912286      4.289298
  H       6.088155     -6.330351      4.679346
  H       5.057271     -8.039805      3.187431
  H       3.563752     -7.335236      1.330828
  H       2.031905     -2.472639     -0.610107
  H       0.162889     -0.987367      0.051521
  H      -6.953178     -5.276033      5.951756
  H      -8.522865     -4.467617      5.705391
  H      -8.116191     -5.911355      4.756371
  H      -6.711254     -3.173972      4.637841
  H      -7.515878     -3.088443      2.293357
  H      -8.534004     -4.518437      2.570641
  H     -10.705280     -4.277986      3.585228
  H     -12.446900     -2.839278      4.603277
  H     -11.834508      0.780760      5.528261
  H     -13.102180     -0.162725      4.738978
  H     -14.780823     -0.861354      6.192146
  H     -15.546200     -1.704612      8.400713
  H     -13.897337     -2.080646     10.233122
  H     -11.481053     -1.610155      9.832010
  H     -10.723228     -0.784591      7.618051
  H      -9.637875      0.410687      4.811960
  H      -7.889338     -1.035253      3.807584
  H      -4.399536     -5.870138      6.974691
  H      -2.791361     -6.589069      7.232796
  H      -3.384127     -5.339952      8.341585
  H      -3.439397     -3.664967      6.540419
  H      -1.150920     -3.148566      6.291838
  H      -1.505916     -3.727165      7.926349
  H      -0.782841     -6.216612      8.484732
  H       1.096029     -7.799455      8.247880
  H       3.501203     -7.733664      5.368216
  H       2.776452     -8.811854      6.572466
  H       4.308428     -9.446809      8.199742
  H       6.160246     -8.936891      9.774217
  H       7.149070     -6.648239      9.840844
  H       6.258249     -4.878158      8.325469
  H       4.397351     -5.390412      6.769899
  H       2.527723     -5.601979      4.835550
  H       0.652542     -4.010587      5.083550
  N      -4.341523     -2.316324      4.516427
  N      -3.722036     -1.401320      5.291023
  H      -4.131604     -0.466556      5.258140
  H      -2.692780     -1.377538      5.250929
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782807257793
  N      -3.205941     -3.202060      1.980934
  C      -2.861714     -4.152848      0.923549
  C      -2.610056     -5.535453      1.506173
  N      -3.626604     -5.873823      2.524791
  C      -4.923421     -6.277421      1.942211
  C      -6.044176     -6.005342      2.937750
  N      -5.865046     -4.680833      3.531233
  Mo     -4.043418     -3.921857      3.663335
  N      -2.868745     -4.858373      4.972059
  C      -2.205628     -6.085085      4.517431
  C      -3.111178     -6.824469      3.535380
  H      -1.975023     -6.763249      5.353982
  H      -1.232470     -5.863018      4.042736
  H      -3.974644     -7.227843      4.082632
  H      -2.583614     -7.667028      3.048699
  H      -7.007280     -6.085821      2.402376
  H      -6.060614     -6.793865      3.716415
  H      -5.079918     -5.657661      1.047857
  H      -4.910405     -7.338983      1.629032
  H      -1.942331     -3.853872      0.391321
  H      -3.660367     -4.202159      0.154853
  H      -1.635934     -5.528690      2.012080
  H      -2.577872     -6.304247      0.710979
  C      -3.185732     -1.421082      0.199646
  C      -2.967684     -1.789024      1.671344
  C      -1.572837     -1.307198      2.185158
  C      -0.409323     -2.158999      1.767470
  C      -0.087225     -3.307399      2.508234
  C       0.958431     -4.144080      2.128389
  C       1.736048     -3.856091      0.997880
  C       2.871717     -4.770529      0.589321
  C       3.754066     -5.223062      1.733148
  C       4.326465     -4.287278      2.608863
  C       5.158586     -4.697833      3.650367
  C       5.434432     -6.055925      3.838241
  C       4.863639     -6.996569      2.979592
  C       4.027940     -6.580625      1.938625
  C       1.429073     -2.703062      0.265065
  C       0.370888     -1.870349      0.640291
  C      -7.700212     -4.994881      5.199986
  C      -7.063847     -4.091617      4.140852
  C      -8.085546     -3.643663      3.060936
  C      -9.170373     -2.766580      3.623708
  C     -10.466881     -3.249670      3.854960
  C     -11.448619     -2.438757      4.422310
  C     -11.168816     -1.111512      4.776380
  C     -12.233983     -0.242109      5.408247
  C     -12.703765     -0.754608      6.754432
  C     -14.056782     -1.024086      6.992367
  C     -14.487403     -1.495662      8.236048
  C     -13.565007     -1.704866      9.262163
  C     -12.210316     -1.441056      9.035215
  C     -11.785311     -0.973320      7.792220
  C      -9.876273     -0.625817      4.544801
  C      -8.893294     -1.438708      3.978090
  C      -3.361388     -5.645631      7.289189
  C      -2.783020     -4.535806      6.402038
  C      -1.381482     -4.044902      6.871032
  C      -0.226632     -5.007412      6.773849
  C      -0.066428     -6.072094      7.676277
  C       0.993428     -6.969457      7.550750
  C       1.937223     -6.836000      6.522617
  C       3.107574     -7.786186      6.416763
  C       4.229983     -7.462588      7.384747
  C       4.747795     -8.445704      8.237013
  C       5.793207     -8.155528      9.118427
  C       6.338143     -6.871215      9.159039
  C       5.826635     -5.880312      8.315307
  C       4.781069     -6.173494      7.439940
  C       1.794710     -5.763699      5.634008
  C       0.736390     -4.863708      5.766295
  H      -4.178737     -1.748831     -0.140757
  H      -2.431425     -1.866755     -0.464402
  H      -3.129983     -0.329277      0.081575
  H      -3.701707     -1.216252      2.259179
  H      -1.424076     -0.265058      1.858055
  H      -1.626232     -1.301104      3.284740
  H      -0.687018     -3.546288      3.388454
  H       1.191177     -5.025715      2.730094
  H       3.486777     -4.253697     -0.166022
  H       2.463568     -5.663943      0.087182
  H       4.107072     -3.225667      2.473566
  H       5.592667     -3.955377      4.322922
  H       6.077659     -6.378242      4.658435
  H       5.065917     -8.059992      3.121631
  H       3.580097     -7.322005      1.272111
  H       2.033019     -2.448643     -0.609938
  H       0.156913     -0.973357      0.053714
  H      -6.951689     -5.277823      5.954337
  H      -8.522106     -4.470803      5.708029
  H      -8.114665     -5.914912      4.759817
  H      -6.711922     -3.176536      4.638894
  H      -7.517230     -3.093781      2.294402
  H      -8.534915     -4.523635      2.573743
  H     -10.706540     -4.281643      3.586115
  H     -12.448580     -2.841678      4.601808
  H     -11.836023      0.779168      5.523458
  H     -13.103591     -0.166001      4.736072
  H     -14.781892     -0.862413      6.190786
  H     -15.546746     -1.701814      8.401024
  H     -13.897517     -2.073984     10.233901
  H     -11.481410     -1.603660      9.831580
  H     -10.724069     -0.782221      7.615901
  H      -9.638611      0.407393      4.810965
  H      -7.889711     -1.039679      3.808836
  H      -4.394465     -5.860270      6.979561
  H      -2.786527     -6.580706      7.235432
  H      -3.374837     -5.328112      8.342595
  H      -3.432489     -3.657599      6.536427
  H      -1.142444     -3.146758      6.279623
  H      -1.497072     -3.715364      7.917781
  H      -0.777308     -6.196199      8.495796
  H       1.097771     -7.785277      8.270983
  H       3.499702     -7.750596      5.387366
  H       2.772227     -8.818522      6.599085
  H       4.324510     -9.453005      8.208924
  H       6.180319     -8.936033      9.776390
  H       7.153357     -6.640756      9.847094
  H       6.242795     -4.871228      8.342934
  H       4.378337     -5.390932      6.793756
  H       2.525350     -5.626806      4.832157
  H       0.654253     -4.028173      5.068523
  N      -4.343487     -2.315998      4.514316
  N      -3.725652     -1.400343      5.289451
  H      -4.133414     -0.464913      5.253070
  H      -2.696221     -1.378431      5.252978
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782825465606
  N      -3.206999     -3.202556      1.973721
  C      -2.862111     -4.156100      0.919013
  C      -2.608732     -5.536786      1.505544
  N      -3.623908     -5.872856      2.526209
  C      -4.920820     -6.279380      1.945863
  C      -6.040981     -6.005060      2.941366
  N      -5.862354     -4.678403      3.530292
  Mo     -4.041139     -3.918054      3.659397
  N      -2.864117     -4.849104      4.969966
  C      -2.200793     -6.076781      4.518302
  C      -3.106953     -6.819814      3.539547
  H      -1.968547     -6.752168      5.356689
  H      -1.228332     -5.855270      4.041780
  H      -3.969799     -7.221387      4.089128
  H      -2.579745     -7.663980      3.055315
  H      -7.004597     -6.088146      2.407377
  H      -6.055948     -6.791006      3.722677
  H      -5.078477     -5.662540      1.049678
  H      -4.907248     -7.341885      1.635960
  H      -1.943267     -3.857638      0.385613
  H      -3.660904     -4.208552      0.150649
  H      -1.634074     -5.528072      2.010238
  H      -2.577059     -6.307879      0.712555
  C      -3.188893     -1.427992      0.186644
  C      -2.970265     -1.790211      1.659626
  C      -1.575976     -1.304151      2.170670
  C      -0.410737     -2.155619      1.757050
  C      -0.087346     -3.301221      2.501460
  C       0.961443     -4.136171      2.126096
  C       1.740761     -3.849234      0.996708
  C       2.879650     -4.761246      0.591866
  C       3.754767     -5.220681      1.738274
  C       4.325775     -4.290744      2.621118
  C       5.153239     -4.708559      3.663469
  C       5.425250     -6.068230      3.845533
  C       4.854978     -7.003198      2.980263
  C       4.024783     -6.579898      1.937946
  C       1.431850     -2.699336      0.259637
  C       0.370810     -1.868360      0.630323
  C      -7.692220     -4.990664      5.204933
  C      -7.060632     -4.089458      4.141209
  C      -8.086654     -3.646955      3.063386
  C      -9.170790     -2.769514      3.627050
  C     -10.466860     -3.252747      3.860526
  C     -11.448068     -2.441622      4.428466
  C     -11.168056     -1.114106      4.781319
  C     -12.232719     -0.244408      5.413632
  C     -12.705061     -0.758817      6.758214
  C     -14.058780     -1.026969      6.993728
  C     -14.491731     -1.500588      8.235825
  C     -13.571019     -1.713116      9.262774
  C     -12.215655     -1.450638      9.038255
  C     -11.788302     -0.980948      7.796793
  C      -9.875923     -0.628303      4.547685
  C      -8.893548     -1.441287      3.980022
  C      -3.356926     -5.631667      7.288475
  C      -2.779024     -4.523371      6.399298
  C      -1.377364     -4.032824      6.868018
  C      -0.224708     -4.997959      6.772354
  C      -0.067066     -6.060369      7.677848
  C       0.989922     -6.961394      7.554402
  C       1.933136     -6.834114      6.524928
  C       3.100391     -7.788083      6.421017
  C       4.223772     -7.469093      7.389358
  C       4.755469     -8.460949      8.222804
  C       5.804260     -8.175677      9.101778
  C       6.338428     -6.887460      9.159244
  C       5.812670     -5.887766      8.334915
  C       4.764063     -6.176250      7.461639
  C       1.793088     -5.764110      5.633077
  C       0.737622     -4.860321      5.763360
  H      -4.181464     -1.758093     -0.152685
  H      -2.433991     -1.875178     -0.475734
  H      -3.134444     -0.336531      0.064718
  H      -3.704902     -1.216445      2.245737
  H      -1.428775     -0.263524      1.838012
  H      -1.628889     -1.292134      3.270211
  H      -0.687987     -3.538840      3.381427
  H       1.195126     -5.015439      2.730946
  H       3.500189     -4.240281     -0.156160
  H       2.474854     -5.651442      0.081324
  H       4.109444     -3.227938      2.490376
  H       5.585938     -3.970580      4.341816
  H       6.064375     -6.395640      4.666904
  H       5.053934     -8.067942      3.117629
  H       3.578855     -7.316860      1.265211
  H       2.036915     -2.445760     -0.614836
  H       0.155691     -0.973508      0.040862
  H      -6.940459     -5.271716      5.956752
  H      -8.512114     -4.465637      5.715287
  H      -8.108381     -5.911722      4.768478
  H      -6.709214     -3.172151      4.635550
  H      -7.522221     -3.099099      2.292518
  H      -8.536919     -4.529245      2.581209
  H     -10.706557     -4.285015      3.592821
  H     -12.447656     -2.844660      4.609748
  H     -11.833463      0.776090      5.531258
  H     -13.101353     -0.165814      4.740470
  H     -14.782552     -0.862784      6.191448
  H     -15.551554     -1.705783      8.398897
  H     -13.905344     -2.083844     10.233282
  H     -11.488066     -1.615912      9.835281
  H     -10.726530     -0.791110      7.622267
  H      -9.638183      0.405139      4.812902
  H      -7.890306     -1.042052      3.809244
  H      -4.389443     -5.848278      6.978289
  H      -2.780794     -6.566156      7.237536
  H      -3.371759     -5.311629      8.341063
  H      -3.428244     -3.644732      6.531767
  H      -1.136985     -3.135576      6.275809
  H      -1.493080     -3.702492      7.914470
  H      -0.778067     -6.179859      8.498017
  H       1.092455     -7.775122      8.277261
  H       3.494094     -7.753603      5.392017
  H       2.761527     -8.819508      6.602218
  H       4.340525     -9.471289      8.181701
  H       6.202287     -8.963014      9.744923
  H       7.156110     -6.660797      9.845635
  H       6.220102     -4.875599      8.376064
  H       4.350119     -5.387216      6.830534
  H       2.524235     -5.631450      4.830926
  H       0.658304     -4.026068      5.063865
  N      -4.342210     -2.310401      4.506737
  N      -3.724506     -1.392511      5.279436
  H      -4.132394     -0.457215      5.240571
  H      -2.695134     -1.370215      5.241999
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782859295014
  N      -3.214122     -3.215801      1.957672
  C      -2.864550     -4.173728      0.908712
  C      -2.608882     -5.551139      1.502289
  N      -3.623239     -5.883470      2.524893
  C      -4.919426     -6.295698      1.947084
  C      -6.039754     -6.019477      2.941877
  N      -5.863732     -4.689922      3.525062
  Mo     -4.044435     -3.924044      3.648402
  N      -2.863853     -4.844648      4.962988
  C      -2.199496     -6.074255      4.517692
  C      -3.105092     -6.823902      3.543675
  H      -1.965509     -6.744594      5.359644
  H      -1.227773     -5.853820      4.039314
  H      -3.967550     -7.222430      4.096106
  H      -2.577555     -7.670745      3.064563
  H      -7.003518     -6.106891      2.408826
  H      -6.052732     -6.802078      3.726597
  H      -5.079078     -5.683692      1.047910
  H      -4.903635     -7.359659      1.642290
  H      -1.945195     -3.875370      0.376016
  H      -3.661303     -4.232283      0.138639
  H      -1.633847     -5.539161      2.006184
  H      -2.577031     -6.326097      0.713101
  C      -3.194197     -1.451569      0.160307
  C      -2.982487     -1.804058      1.636629
  C      -1.593688     -1.307177      2.151080
  C      -0.420143     -2.151072      1.745355
  C      -0.093404     -3.295093      2.490543
  C       0.969310     -4.117427      2.125706
  C       1.758620     -3.819420      1.006457
  C       2.914460     -4.715029      0.612723
  C       3.767839     -5.189031      1.769169
  C       4.322033     -4.271562      2.675477
  C       5.133096     -4.703630      3.724887
  C       5.404755     -6.065345      3.891363
  C       4.849265     -6.988311      3.003807
  C       4.036125     -6.550737      1.954038
  C       1.443570     -2.672982      0.266295
  C       0.369468     -1.854566      0.626484
  C      -7.683795     -4.999816      5.211029
  C      -7.062039     -4.102992      4.137797
  C      -8.096586     -3.673306      3.063228
  C      -9.176473     -2.790027      3.626237
  C     -10.472722     -3.268636      3.867978
  C     -11.449759     -2.451450      4.434514
  C     -11.165211     -1.122329      4.777505
  C     -12.225014     -0.246180      5.408865
  C     -12.688662     -0.747615      6.761462
  C     -14.041955     -1.005448      7.010611
  C     -14.467164     -1.466363      8.260125
  C     -13.538999     -1.676343      9.280886
  C     -12.184021     -1.424152      9.042739
  C     -11.764399     -0.967133      7.793917
  C      -9.872898     -0.641146      4.535455
  C      -8.894682     -1.460174      3.969384
  C      -3.363510     -5.621912      7.281649
  C      -2.784781     -4.514734      6.391784
  C      -1.385417     -4.021491      6.865249
  C      -0.233272     -4.987412      6.772752
  C      -0.075177     -6.044764      7.684133
  C       0.978577     -6.949700      7.562087
  C       1.917589     -6.831739      6.527612
  C       3.079716     -7.791027      6.422736
  C       4.210749     -7.480912      7.385052
  C       4.794138     -8.494659      8.155321
  C       5.856659     -8.219406      9.020740
  C       6.352560     -6.919095      9.128776
  C       5.774482     -5.897639      8.368835
  C       4.712766     -6.176523      7.508265
  C       1.777956     -5.765905      5.630776
  C       0.726324     -4.857368      5.760298
  H      -4.183003     -1.788196     -0.183463
  H      -2.432989     -1.898642     -0.494871
  H      -3.144316     -0.360529      0.032796
  H      -3.723165     -1.230582      2.215475
  H      -1.452283     -0.267283      1.813566
  H      -1.650864     -1.289492      3.250309
  H      -0.700145     -3.539474      3.364443
  H       1.206202     -4.994503      2.732499
  H       3.547910     -4.175668     -0.111110
  H       2.528479     -5.598285      0.076150
  H       4.106451     -3.207156      2.556939
  H       5.552412     -3.975260      4.421741
  H       6.030208     -6.402529      4.719232
  H       5.046311     -8.055008      3.129098
  H       3.602723     -7.278583      1.263406
  H       2.055810     -2.410832     -0.600631
  H       0.151128     -0.960817      0.036487
  H      -6.926330     -5.274100      5.959623
  H      -8.501927     -4.474107      5.723592
  H      -8.100163     -5.924616      4.782752
  H      -6.712847     -3.180563      4.624055
  H      -7.539212     -3.133620      2.281493
  H      -8.550847     -4.560839      2.594613
  H     -10.715817     -4.302093      3.608016
  H     -12.449541     -2.850894      4.622564
  H     -11.824461      0.775179      5.514252
  H     -13.098170     -0.173228      4.740948
  H     -14.771502     -0.843246      6.213172
  H     -15.526776     -1.663735      8.433862
  H     -13.867271     -2.037185     10.257172
  H     -11.450677     -1.587591      9.834851
  H     -10.703015     -0.785509      7.608729
  H      -9.631744      0.393490      4.792835
  H      -7.891215     -1.064300      3.792173
  H      -4.393330     -5.843813      6.966214
  H      -2.783325     -6.554221      7.237770
  H      -3.385783     -5.297794      8.332830
  H      -3.436135     -3.637014      6.519579
  H      -1.143574     -3.124239      6.273600
  H      -1.505076     -3.691514      7.911307
  H      -0.783720     -6.157156      8.507455
  H       1.081839     -7.759096      8.289670
  H       3.471294     -7.758217      5.392520
  H       2.736504     -8.821332      6.602616
  H       4.408928     -9.514417      8.075153
  H       6.294927     -9.023930      9.614556
  H       7.180483     -6.700114      9.805322
  H       6.151079     -4.876024      8.450541
  H       4.258083     -5.371582      6.927281
  H       2.507558     -5.639523      4.826235
  H       0.648252     -4.025688      5.057699
  N      -4.350059     -2.311482      4.484474
  N      -3.738646     -1.391766      5.260508
  H      -4.142066     -0.455009      5.210405
  H      -2.708849     -1.372959      5.233742
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782881749233
  N      -3.219389     -3.225418      1.948720
  C      -2.865331     -4.186336      0.904047
  C      -2.606596     -5.560972      1.503020
  N      -3.620241     -5.891509      2.526953
  C      -4.915184     -6.309563      1.950480
  C      -6.036656     -6.032485      2.943682
  N      -5.864312     -4.700217      3.521829
  Mo     -4.046972     -3.929048      3.642629
  N      -2.863424     -4.840011      4.961145
  C      -2.196634     -6.070239      4.520749
  C      -3.100656     -6.826180      3.550337
  H      -1.960246     -6.736340      5.365346
  H      -1.225867     -5.849230      4.040880
  H      -3.962622     -7.223024      4.104793
  H      -2.571860     -7.674694      3.075602
  H      -6.999986     -6.124292      2.410592
  H      -6.048206     -6.812119      3.731399
  H      -5.076167     -5.701669      1.048732
  H      -4.896475     -7.374688      1.649962
  H      -1.945927     -3.887231      0.371859
  H      -3.660444     -4.250273      0.132682
  H      -1.631209     -5.545815      2.006283
  H      -2.573949     -6.338685      0.716607
  C      -3.196101     -1.468109      0.144616
  C      -2.991024     -1.814130      1.623477
  C      -1.606706     -1.309952      2.142144
  C      -0.426982     -2.148971      1.743960
  C      -0.098887     -3.291730      2.490553
  C       0.971943     -4.107032      2.132867
  C       1.767764     -3.803124      1.020064
  C       2.934121     -4.688909      0.634227
  C       3.776489     -5.163452      1.798124
  C       4.329096     -4.245923      2.705307
  C       5.126869     -4.679102      3.764366
  C       5.387935     -6.041825      3.939102
  C       4.835382     -6.964691      3.049662
  C       4.034503     -6.526153      1.990855
  C       1.450198     -2.658772      0.277596
  C       0.368631     -1.847307      0.630559
  C      -7.675516     -5.008305      5.217867
  C      -7.063452     -4.115870      4.135279
  C      -8.106044     -3.700399      3.063106
  C      -9.181897     -2.810526      3.623894
  C     -10.478325     -3.284184      3.874155
  C     -11.451355     -2.460292      4.437950
  C     -11.162450     -1.129225      4.769613
  C     -12.217763     -0.245887      5.398404
  C     -12.677282     -0.735782      6.756687
  C     -14.031055     -0.981835      7.015013
  C     -14.452623     -1.431879      8.269706
  C     -13.520266     -1.642593      9.286507
  C     -12.164808     -1.402106      9.039203
  C     -11.748827     -0.955948      7.785230
  C      -9.869977     -0.652979      4.518873
  C      -8.895788     -1.478655      3.955566
  C      -3.369645     -5.613696      7.279811
  C      -2.790583     -4.506937      6.389725
  C      -1.393822     -4.010384      6.868256
  C      -0.241459     -4.976044      6.778319
  C      -0.083118     -6.030415      7.693144
  C       0.967295     -6.939174      7.570525
  C       1.902009     -6.828489      6.531353
  C       3.056977     -7.795022      6.421087
  C       4.201494     -7.495146      7.370827
  C       4.834871     -8.527083      8.074796
  C       5.915757     -8.263096      8.920541
  C       6.380163     -6.955838      9.075771
  C       5.752001     -5.916605      8.382882
  C       4.672290     -6.184489      7.541201
  C       1.763568     -5.764129      5.632580
  C       0.715805     -4.851169      5.763157
  H      -4.181748     -1.809455     -0.203529
  H      -2.429535     -1.914868     -0.504475
  H      -3.149364     -0.377380      0.013316
  H      -3.736572     -1.241185      2.196605
  H      -1.468668     -0.270785      1.800922
  H      -1.668397     -1.287800      3.241064
  H      -0.710530     -3.540312      3.359916
  H       1.209346     -4.983275      2.740594
  H       3.572482     -4.140063     -0.078009
  H       2.559962     -5.570935      0.087357
  H       4.121890     -3.180514      2.580549
  H       5.544179     -3.950763      4.462428
  H       6.003061     -6.378712      4.774771
  H       5.024686     -8.032115      3.180426
  H       3.603550     -7.253899      1.298603
  H       2.066910     -2.392369     -0.584865
  H       0.148610     -0.954748      0.039359
  H      -6.913081     -5.274189      5.964472
  H      -8.493440     -4.482811      5.731060
  H      -8.089900     -5.937724      4.797736
  H      -6.717593     -3.187940      4.613330
  H      -7.555623     -3.170067      2.270083
  H      -8.564151     -4.593641      2.609340
  H     -10.724860     -4.319015      3.622990
  H     -12.451347     -2.855885      4.632903
  H     -11.814570      0.775399      5.494254
  H     -13.093406     -0.176076      4.733401
  H     -14.763839     -0.819113      6.220643
  H     -15.512669     -1.620303      8.450601
  H     -13.845679     -1.995047     10.266813
  H     -11.428223     -1.566314      9.828149
  H     -10.687157     -0.783770      7.592840
  H      -9.625463      0.383118      4.767099
  H      -7.892116     -1.086341      3.771628
  H      -4.396177     -5.842151      6.958313
  H      -2.784310     -6.543115      7.243614
  H      -3.400634     -5.285410      8.329459
  H      -3.444460     -3.630503      6.513325
  H      -1.151226     -3.112711      6.277539
  H      -1.517358     -3.681375      7.914109
  H      -0.789797     -6.137979      8.518766
  H       1.070208     -7.746869      8.300015
  H       3.441173     -7.766305      5.387749
  H       2.708388     -8.823340      6.602683
  H       4.474189     -9.552302      7.958062
  H       6.392666     -9.081865      9.462888
  H       7.222167     -6.745691      9.737586
  H       6.103446     -4.889744      8.502279
  H       4.179245     -5.366568      7.011978
  H       2.491503     -5.642312      4.825896
  H       0.638654     -4.020721      5.058969
  N      -4.358354     -2.313176      4.470233
  N      -3.753597     -1.391265      5.249176
  H      -4.153976     -0.453673      5.189744
  H      -2.723510     -1.374629      5.232308
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782901070345
  N      -3.218954     -3.228019      1.954951
  C      -2.862575     -4.188566      0.910740
  C      -2.604126     -5.563318      1.509677
  N      -3.619297     -5.894534      2.531946
  C      -4.913268     -6.312747      1.953437
  C      -6.036276     -6.036028      2.944967
  N      -5.865314     -4.703693      3.523367
  Mo     -4.048254     -3.932347      3.647602
  N      -2.866744     -4.843208      4.968031
  C      -2.199031     -6.073174      4.527991
  C      -3.101345     -6.829162      3.556135
  H      -1.963450     -6.739510      5.372632
  H      -1.227803     -5.851720      4.049412
  H      -3.964188     -7.226180      4.109098
  H      -2.571569     -7.677628      3.082343
  H      -6.998701     -6.128138      2.410280
  H      -6.048873     -6.815701      3.732631
  H      -5.073054     -5.704847      1.051488
  H      -4.893836     -7.377842      1.652838
  H      -1.942507     -3.888832      0.380094
  H      -3.656441     -4.252909      0.138110
  H      -1.629356     -5.548179      2.014239
  H      -2.570168     -6.340676      0.722956
  C      -3.192222     -1.469062      0.152141
  C      -2.990011     -1.816514      1.631131
  C      -1.606782     -1.313056      2.153401
  C      -0.426351     -2.150772      1.754535
  C      -0.097778     -3.294340      2.499754
  C       0.972697     -4.109266      2.140331
  C       1.767876     -3.804088      1.027302
  C       2.934107     -4.689948      0.640127
  C       3.777994     -5.160710      1.804660
  C       4.333480     -4.238565      2.705416
  C       5.129800     -4.666674      3.767568
  C       5.387385     -6.028890      3.951296
  C       4.833282     -6.956121      3.067521
  C       4.032851     -6.522743      2.006056
  C       1.450256     -2.658608      0.286702
  C       0.368877     -1.847549      0.641354
  C      -7.676480     -5.010979      5.219739
  C      -7.065467     -4.119966      4.135263
  C      -8.108949     -3.708931      3.062195
  C      -9.183482     -2.815760      3.620412
  C     -10.480163     -3.286883      3.873881
  C     -11.451597     -2.459606      4.435496
  C     -11.160804     -1.127587      4.761665
  C     -12.214595     -0.240597      5.387871
  C     -12.677730     -0.727479      6.745961
  C     -14.032883     -0.967133      7.003027
  C     -14.457843     -1.414426      8.257554
  C     -13.527542     -1.628852      9.275457
  C     -12.170741     -1.394754      9.029429
  C     -11.751401     -0.951247      7.775635
  C      -9.868042     -0.653868      4.507663
  C      -8.895471     -1.482925      3.946567
  C      -3.376683     -5.619780      7.284868
  C      -2.797074     -4.511442      6.396977
  C      -1.401901     -4.012978      6.878727
  C      -0.247512     -4.976126      6.788234
  C      -0.086988     -6.031553      7.701447
  C       0.963790     -6.939497      7.575710
  C       1.896528     -6.827000      6.534996
  C       3.049127     -7.795377      6.418725
  C       4.205326     -7.494699      7.354198
  C       4.855767     -8.529312      8.038592
  C       5.947891     -8.266694      8.869967
  C       6.406983     -6.958065      9.030212
  C       5.762349     -5.916490      8.356468
  C       4.670963     -6.182998      7.529253
  C       1.756923     -5.760485      5.638948
  C       0.709038     -4.848306      5.772726
  H      -4.177160     -1.810165     -0.198265
  H      -2.424303     -1.915139     -0.495778
  H      -3.145302     -0.378224      0.021868
  H      -3.736786     -1.244017      2.203095
  H      -1.468741     -0.272879      1.815263
  H      -1.670014     -1.293983      3.252301
  H      -0.709198     -3.544329      3.368911
  H       1.210401     -4.986499      2.746420
  H       3.570533     -4.141021     -0.073663
  H       2.559910     -5.573336      0.095614
  H       4.129013     -3.173476      2.573552
  H       5.549509     -3.934781      4.460445
  H       6.001767     -6.362091      4.788957
  H       5.020883     -8.022937      3.205009
  H       3.600007     -7.253869      1.318608
  H       2.066363     -2.391331     -0.575916
  H       0.148487     -0.954294      0.051367
  H      -6.914141     -5.273634      5.967606
  H      -8.495847     -4.485856      5.731018
  H      -8.088717     -5.942168      4.801459
  H      -6.721166     -3.190437      4.611303
  H      -7.559360     -3.182363      2.266083
  H      -8.568250     -4.603909      2.613140
  H     -10.728247     -4.322435      3.627240
  H     -12.451807     -2.853260      4.633229
  H     -11.808744      0.779709      5.483045
  H     -13.088989     -0.169154      4.721369
  H     -14.764085     -0.801569      6.207786
  H     -15.518939     -1.597842      8.437449
  H     -13.855605     -1.979237     10.255619
  H     -11.435742     -1.561923      9.819226
  H     -10.688753     -0.784071      7.584260
  H      -9.621883      0.382858      4.751611
  H      -7.891442     -1.092612      3.760294
  H      -4.401547     -5.850553      6.959735
  H      -2.789085     -6.547833      7.250592
  H      -3.412156     -5.291616      8.334435
  H      -3.452496     -3.636067      6.520135
  H      -1.160303     -3.113910      6.289764
  H      -1.527548     -3.685905      7.924927
  H      -0.792535     -6.141033      8.527761
  H       1.067646     -7.748999      8.303055
  H       3.422983     -7.773420      5.381397
  H       2.700304     -8.822147      6.608604
  H       4.499080     -9.555509      7.918143
  H       6.437839     -9.087558      9.397324
  H       7.257914     -6.748998      9.680849
  H       6.109908     -4.888728      8.479456
  H       4.166397     -5.363443      7.013809
  H       2.483507     -5.636944      4.831384
  H       0.629772     -4.017055      5.069648
  N      -4.361466     -2.317062      4.475738
  N      -3.758562     -1.395517      5.256570
  H      -4.160463     -0.458507      5.198316
  H      -2.728469     -1.377262      5.240611
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782924156340
  N      -3.220378     -3.232106      1.963618
  C      -2.859648     -4.189554      0.918194
  C      -2.601857     -5.565590      1.514439
  N      -3.620005     -5.900492      2.532547
  C      -4.911710     -6.318774      1.949154
  C      -6.038117     -6.046356      2.938054
  N      -5.871011     -4.715546      3.520961
  Mo     -4.055292     -3.941235      3.651569
  N      -2.876090     -4.853341      4.972937
  C      -2.205858     -6.081924      4.532423
  C      -3.104255     -6.836847      3.556172
  H      -1.972283     -6.749655      5.376483
  H      -1.233494     -5.858737      4.057104
  H      -3.968253     -7.236605      4.105312
  H      -2.571494     -7.683383      3.082180
  H      -6.998403     -6.137974      2.399414
  H      -6.052743     -6.828544      3.723174
  H      -5.069807     -5.708633      1.048442
  H      -4.889858     -7.383048      1.645760
  H      -1.937998     -3.887631      0.391549
  H      -3.650775     -4.252758      0.142643
  H      -1.628784     -5.550719      2.022309
  H      -2.564335     -6.340814      0.725752
  C      -3.182775     -1.466599      0.166689
  C      -2.990127     -1.819460      1.645679
  C      -1.610724     -1.318592      2.180380
  C      -0.427552     -2.151439      1.779452
  C      -0.100680     -3.300468      2.516953
  C       0.970371     -4.112789      2.153783
  C       1.768707     -3.798973      1.045209
  C       2.936114     -4.682773      0.654794
  C       3.778882     -5.154828      1.819869
  C       4.335267     -4.231358      2.718852
  C       5.126049     -4.658436      3.785457
  C       5.377875     -6.021001      3.974937
  C       4.825044     -6.949179      3.091571
  C       4.028949     -6.516909      2.026099
  C       1.453789     -2.647202      0.313441
  C       0.371019     -1.839208      0.671267
  C      -7.683209     -5.025914      5.215871
  C      -7.074044     -4.135071      4.130082
  C      -8.118684     -3.730871      3.055304
  C      -9.189919     -2.830886      3.609078
  C     -10.486952     -3.296535      3.870271
  C     -11.454362     -2.462252      4.428572
  C     -11.159217     -1.128410      4.743150
  C     -12.208495     -0.234153      5.366524
  C     -12.667109     -0.708939      6.730393
  C     -14.022516     -0.936220      6.997115
  C     -14.443438     -1.371968      8.257044
  C     -13.508764     -1.587175      9.270770
  C     -12.151700     -1.365362      9.015125
  C     -11.736436     -0.933241      7.756006
  C      -9.866172     -0.660008      4.480825
  C      -8.897555     -1.496152      3.923505
  C      -3.391095     -5.636246      7.286858
  C      -2.811254     -4.524856      6.402775
  C      -1.418722     -4.023243      6.889403
  C      -0.261028     -4.982579      6.800887
  C      -0.098318     -6.038217      7.713368
  C       0.954535     -6.943783      7.586805
  C       1.887120     -6.828557      6.546356
  C       3.038204     -7.797451      6.426349
  C       4.213573     -7.486911      7.334961
  C       4.904063     -8.522171      7.978424
  C       6.015639     -8.255112      8.781657
  C       6.454518     -6.941024      8.955074
  C       5.770392     -5.899369      8.322145
  C       4.659214     -6.170407      7.522631
  C       1.746036     -5.760711      5.651994
  C       0.696274     -4.851188      5.786360
  H      -4.165522     -1.806503     -0.190965
  H      -2.410773     -1.910465     -0.477856
  H      -3.134985     -0.375344      0.040390
  H      -3.740883     -1.249038      2.214520
  H      -1.472360     -0.274748      1.853844
  H      -1.680481     -1.311187      3.279015
  H      -0.714379     -3.557562      3.382439
  H       1.206815     -4.994936      2.753047
  H       3.571293     -4.130033     -0.057047
  H       2.563576     -5.565418      0.108076
  H       4.134832     -3.166069      2.582547
  H       5.546451     -3.925735      4.477049
  H       5.987400     -6.354519      4.815971
  H       5.009727     -8.015879      3.232981
  H       3.595364     -7.248608      1.339754
  H       2.072369     -2.373122     -0.545266
  H       0.152286     -0.941365      0.087700
  H      -6.922621     -5.279656      5.968613
  H      -8.509188     -4.505072      5.720881
  H      -8.085881     -5.962017      4.799321
  H      -6.733645     -3.203182      4.604200
  H      -7.569872     -3.211267      2.254090
  H      -8.580815     -4.628353      2.614369
  H     -10.738805     -4.333369      3.632972
  H     -12.454885     -2.851803      4.632766
  H     -11.800036      0.786032      5.451692
  H     -13.085463     -0.165941      4.703058
  H     -14.757168     -0.770114      6.205171
  H     -15.504843     -1.545859      8.444438
  H     -13.833680     -1.928709     10.255091
  H     -11.413277     -1.533244      9.801565
  H     -10.673710     -0.775600      7.557209
  H      -9.616230      0.377959      4.715502
  H      -7.892977     -1.110140      3.731188
  H      -4.414044     -5.869435      6.957524
  H      -2.800633     -6.562502      7.253540
  H      -3.431485     -5.309537      8.336725
  H      -3.469298     -3.651381      6.526150
  H      -1.178093     -3.122989      6.301800
  H      -1.548302     -3.697271      7.935456
  H      -0.803997     -6.150246      8.539221
  H       1.059172     -7.754726      8.312439
  H       3.394280     -7.793755      5.382370
  H       2.691986     -8.820903      6.637789
  H       4.562895     -9.552444      7.848193
  H       6.536680     -9.076669      9.277190
  H       7.320526     -6.728437      9.584312
  H       6.102094     -4.867676      8.455540
  H       4.125883     -5.350738      7.037376
  H       2.472304     -5.635007      4.844532
  H       0.614612     -4.019913      5.083532
  N      -4.374581     -2.327186      4.479847
  N      -3.779829     -1.407389      5.268735
  H      -4.180527     -0.470073      5.207612
  H      -2.749586     -1.390396      5.265387
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782955090418
  N      -3.219455     -3.236252      1.978771
  C      -2.853607     -4.191698      0.933325
  C      -2.596439     -5.568374      1.528405
  N      -3.617922     -5.905974      2.542301
  C      -4.906956     -6.325004      1.953725
  C      -6.037161     -6.055164      2.938942
  N      -5.874225     -4.724471      3.523308
  Mo     -4.059497     -3.948495      3.662516
  N      -2.883362     -4.860318      4.986720
  C      -2.210643     -6.087956      4.546881
  C      -3.104843     -6.842814      3.566735
  H      -1.979181     -6.756320      5.390968
  H      -1.237030     -5.863377      4.074863
  H      -3.970339     -7.244388      4.112182
  H      -2.569158     -7.688214      3.093919
  H      -6.995255     -6.147838      2.396638
  H      -6.053481     -6.838114      3.723268
  H      -5.062662     -5.713787      1.053341
  H      -4.882667     -7.388840      1.648995
  H      -1.930341     -3.887931      0.410707
  H      -3.641657     -4.254894      0.154603
  H      -1.625231     -5.553251      2.039814
  H      -2.555017     -6.342201      0.738508
  C      -3.172710     -1.466822      0.185551
  C      -2.988165     -1.822784      1.664781
  C      -1.612388     -1.323091      2.209492
  C      -0.426364     -2.151389      1.807447
  C      -0.099532     -3.303590      2.539982
  C       0.972672     -4.113185      2.174460
  C       1.772598     -3.793306      1.068628
  C       2.940505     -4.675632      0.674833
  C       3.778324     -5.157045      1.839798
  C       4.336259     -4.238337      2.742994
  C       5.120088     -4.671743      3.812060
  C       5.364078     -6.036131      3.999292
  C       4.810897     -6.959240      3.111012
  C       4.020981     -6.520670      2.043241
  C       1.458311     -2.637896      0.342521
  C       0.374074     -1.832691      0.702532
  C      -7.683924     -5.034427      5.220945
  C      -7.080084     -4.146912      4.129299
  C      -8.128949     -3.755635      3.053767
  C      -9.195517     -2.846228      3.601401
  C     -10.493051     -3.304388      3.872671
  C     -11.455439     -2.460520      4.425292
  C     -11.154624     -1.124335      4.724123
  C     -12.199058     -0.219454      5.340302
  C     -12.668768     -0.686152      6.703079
  C     -14.027986     -0.895354      6.965153
  C     -14.459200     -1.323591      8.224170
  C     -13.531171     -1.549406      9.241689
  C     -12.170408     -1.345673      8.990737
  C     -11.744915     -0.920927      7.732521
  C      -9.860951     -0.663447      4.451787
  C      -8.897446     -1.509069      3.899980
  C      -3.405591     -5.649210      7.297210
  C      -2.824604     -4.534869      6.417493
  C      -1.434745     -4.031188      6.910344
  C      -0.274413     -4.987288      6.822546
  C      -0.109743     -6.043446      7.733864
  C       0.943932     -6.948035      7.605085
  C       1.875074     -6.831275      6.563660
  C       3.022898     -7.801972      6.437771
  C       4.227114     -7.476887      7.303358
  C       4.983820     -8.511130      7.870442
  C       6.125945     -8.236149      8.626028
  C       6.529564     -6.914697      8.829202
  C       5.779616     -5.874917      8.273339
  C       4.637921     -6.154095      7.520127
  C       1.732633     -5.761670      5.671324
  C       0.682622     -4.853244      5.807914
  H      -4.153521     -1.806137     -0.177901
  H      -2.397211     -1.909379     -0.455640
  H      -3.124312     -0.375322      0.061586
  H      -3.742539     -1.253810      2.230328
  H      -1.474359     -0.276325      1.892268
  H      -1.687409     -1.325021      3.307783
  H      -0.714482     -3.566174      3.402956
  H       1.209400     -4.998338      2.769096
  H       3.577890     -4.117143     -0.030440
  H       2.569090     -5.553689      0.120111
  H       4.141819     -3.171778      2.607927
  H       5.541468     -3.942989      4.507197
  H       5.967050     -6.375851      4.842477
  H       4.990824     -8.026963      3.250538
  H       3.586526     -7.248287      1.353123
  H       2.078026     -2.359071     -0.513843
  H       0.155769     -0.932042      0.123163
  H      -6.923262     -5.275754      5.977683
  H      -8.515925     -4.517042      5.719694
  H      -8.076994     -5.977191      4.810287
  H      -6.744440     -3.210282      4.597432
  H      -7.583797     -3.247308      2.242853
  H      -8.595395     -4.657870      2.627437
  H     -10.749725     -4.342916      3.648214
  H     -12.456441     -2.844395      4.637708
  H     -11.782249      0.797467      5.424402
  H     -13.072100     -0.145369      4.672214
  H     -14.757514     -0.721136      6.170216
  H     -15.523460     -1.483423      8.407865
  H     -13.864145     -1.885262     10.225270
  H     -11.437114     -1.522041      9.780113
  H     -10.679497     -0.777523      7.537382
  H      -9.606081      0.376055      4.674115
  H      -7.892083     -1.128868      3.700206
  H      -4.425934     -5.885327      6.961934
  H      -2.811805     -6.573383      7.266127
  H      -3.452827     -5.323669      8.347156
  H      -3.484728     -3.662860      6.540504
  H      -1.194736     -3.128805      6.325777
  H      -1.568641     -3.708338      7.956807
  H      -0.814949     -6.157465      8.559837
  H       1.049008     -7.760821      8.328587
  H       3.351087     -7.826145      5.384643
  H       2.681324     -8.819640      6.682421
  H       4.670090     -9.546999      7.717501
  H       6.698739     -9.057156      9.061770
  H       7.419279     -6.695935      9.422199
  H       6.083220     -4.837970      8.430724
  H       4.055444     -5.335675      7.092993
  H       2.457937     -5.634691      4.863233
  H       0.599121     -4.021525      5.105837
  N      -4.385360     -2.336376      4.492294
  N      -3.798128     -1.417163      5.287141
  H      -4.201993     -0.481156      5.227367
  H      -2.767970     -1.396904      5.290544
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783005151507
  N      -3.216278     -3.239131      2.005526
  C      -2.845384     -4.190709      0.958270
  C      -2.589862     -5.569192      1.549744
  N      -3.615818     -5.911285      2.557608
  C      -4.901524     -6.329686      1.961558
  C      -6.036552     -6.063848      2.942251
  N      -5.878353     -4.733980      3.529845
  Mo     -4.064255     -3.957554      3.682105
  N      -2.892391     -4.871882      5.008302
  C      -2.217027     -6.097903      4.567650
  C      -3.106186     -6.850740      3.581248
  H      -1.988930     -6.768446      5.410836
  H      -1.241543     -5.871444      4.100388
  H      -3.973533     -7.255701      4.121232
  H      -2.566863     -7.693764      3.108231
  H      -6.991824     -6.156900      2.395156
  H      -6.055282     -6.848656      3.724664
  H      -5.053583     -5.715440      1.062640
  H      -4.874645     -7.392474      1.653467
  H      -1.920134     -3.884690      0.440702
  H      -3.630014     -4.251908      0.175906
  H      -1.621323     -5.554683      2.066088
  H      -2.543337     -6.340075      0.757210
  C      -3.159786     -1.462729      0.219227
  C      -2.983276     -1.824344      1.697913
  C      -1.611030     -1.327867      2.253927
  C      -0.422969     -2.151873      1.848963
  C      -0.097012     -3.308153      2.575391
  C       0.974489     -4.116540      2.205764
  C       1.774904     -3.791451      1.101595
  C       2.940219     -4.675005      0.701604
  C       3.774479     -5.169065      1.863975
  C       4.336937     -4.257402      2.771983
  C       5.115737     -4.699968      3.840817
  C       5.350634     -6.066827      4.022527
  C       4.793788     -6.982490      3.128996
  C       4.008484     -6.534733      2.061350
  C       1.462334     -2.631395      0.382473
  C       0.378480     -1.827262      0.746619
  C      -7.686094     -5.042676      5.229607
  C      -7.087894     -4.159595      4.131124
  C      -8.141102     -3.783982      3.054112
  C      -9.201710     -2.862247      3.592893
  C     -10.500100     -3.310339      3.876080
  C     -11.456361     -2.454006      4.420176
  C     -11.148377     -1.115096      4.698747
  C     -12.187281     -0.196084      5.303404
  C     -12.678418     -0.654632      6.661199
  C     -14.043526     -0.840693      6.909773
  C     -14.494473     -1.261411      8.164402
  C     -13.580619     -1.502896      9.191113
  C     -12.214160     -1.322334      8.953728
  C     -11.769021     -0.904963      7.699846
  C      -9.853611     -0.664370      4.414853
  C      -8.896389     -1.522276      3.871153
  C      -3.421815     -5.669996      7.314321
  C      -2.839320     -4.551703      6.440542
  C      -1.451733     -4.047528      6.939981
  C      -0.288691     -5.000245      6.852073
  C      -0.122565     -6.058450      7.760368
  C       0.933071     -6.960974      7.629254
  C       1.864379     -6.839925      6.588713
  C       3.010569     -7.809949      6.457226
  C       4.251574     -7.458374      7.259506
  C       5.092378     -8.481557      7.719918
  C       6.272965     -8.189004      8.405471
  C       6.631528     -6.860524      8.647059
  C       5.797903     -5.833142      8.199382
  C       4.617864     -6.130058      7.513820
  C       1.720310     -5.767383      5.699638
  C       0.669126     -4.861405      5.838470
  H      -4.139074     -1.800225     -0.149934
  H      -2.381475     -1.903668     -0.419611
  H      -3.109990     -0.370839      0.099192
  H      -3.740902     -1.257325      2.261158
  H      -1.472560     -0.277361      1.949523
  H      -1.691805     -1.342862      3.351682
  H      -0.712532     -3.576187      3.436281
  H       1.211218     -5.005439      2.794774
  H       3.579448     -4.112317      0.001400
  H       2.566352     -5.547230      0.139431
  H       4.149474     -3.189186      2.640207
  H       5.540416     -3.977111      4.540068
  H       5.947886     -6.415863      4.865847
  H       4.968201     -8.051631      3.264477
  H       3.570774     -7.256255      1.366885
  H       2.082452     -2.348379     -0.472236
  H       0.161614     -0.923054      0.172294
  H      -6.926677     -5.266941      5.992792
  H      -8.527205     -4.530549      5.718575
  H      -8.064943     -5.994390      4.826258
  H      -6.758145     -3.217235      4.591965
  H      -7.599704     -3.290444      2.231607
  H      -8.613165     -4.691660      2.646042
  H     -10.763059     -4.350747      3.668082
  H     -12.458173     -2.830301      4.642092
  H     -11.758028      0.815409      5.390712
  H     -13.051850     -0.110928      4.625543
  H     -14.762096     -0.654460      6.107607
  H     -15.563065     -1.403221      8.337440
  H     -13.929045     -1.833100     10.171250
  H     -11.491827     -1.511172      9.750293
  H     -10.699421     -0.779746      7.515295
  H      -9.592363      0.376828      4.621397
  H      -7.889836     -1.149881      3.662681
  H      -4.440099     -5.907170      6.973576
  H      -2.825745     -6.592642      7.283049
  H      -3.474479     -5.347702      8.364995
  H      -3.500758     -3.680815      6.564768
  H      -1.212258     -3.142351      6.359540
  H      -1.589775     -3.728978      7.987229
  H      -0.828410     -6.176686      8.585184
  H       1.038111     -7.776944      8.349171
  H       3.299180     -7.875917      5.393919
  H       2.680788     -8.818245      6.752151
  H       4.814010     -9.522758      7.537491
  H       6.911765     -9.001584      8.757184
  H       7.551271     -6.628172      9.186669
  H       6.065440     -4.791518      8.388166
  H       3.972493     -5.320346      7.168696
  H       2.445458     -5.637406      4.891869
  H       0.584116     -4.028234      5.138385
  N      -4.397900     -2.349507      4.517251
  N      -3.819675     -1.431228      5.318946
  H      -4.228823     -0.497343      5.263267
  H      -2.789746     -1.405967      5.329621
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782948588503
  N      -3.198899     -3.220857      2.057424
  C      -2.837643     -4.162385      0.997090
  C      -2.592513     -5.548998      1.572333
  N      -3.623584     -5.897793      2.572380
  C      -4.909259     -6.301412      1.966284
  C      -6.046202     -6.039598      2.945858
  N      -5.882951     -4.715581      3.545415
  Mo     -4.063020     -3.954892      3.718081
  N      -2.899809     -4.893670      5.035105
  C      -2.228677     -6.117020      4.582474
  C      -3.118692     -6.853277      3.583371
  H      -2.008894     -6.798939      5.418594
  H      -1.249354     -5.890804      4.122177
  H      -3.988075     -7.265079      4.114888
  H      -2.579982     -7.690036      3.098756
  H      -7.000275     -6.123533      2.395478
  H      -6.069863     -6.831596      3.720836
  H      -5.053459     -5.674031      1.075240
  H      -4.887483     -7.360301      1.644986
  H      -1.910852     -3.858160      0.481620
  H      -3.624112     -4.206990      0.215572
  H      -1.627374     -5.543457      2.094442
  H      -2.544109     -6.310807      0.771135
  C      -3.148341     -1.427013      0.289757
  C      -2.957827     -1.804351      1.762139
  C      -1.576355     -1.325126      2.310609
  C      -0.401533     -2.160050      1.889700
  C      -0.081587     -3.319408      2.613717
  C       0.971951     -4.144620      2.231222
  C       1.759103     -3.835275      1.112758
  C       2.897418     -4.742554      0.693196
  C       3.753738     -5.249107      1.833880
  C       4.341993     -4.349278      2.738015
  C       5.151294     -4.806230      3.777726
  C       5.387967     -6.175925      3.935137
  C       4.799953     -7.079789      3.049259
  C       3.988259     -6.617231      2.008384
  C       1.454001     -2.671601      0.396681
  C       0.388577     -1.849234      0.775429
  C      -7.700772     -5.022721      5.233179
  C      -7.092963     -4.137441      4.142132
  C      -8.138737     -3.751395      3.061293
  C      -9.197974     -2.827745      3.598709
  C     -10.498155     -3.273636      3.877309
  C     -11.454844     -2.416213      4.418735
  C     -11.145432     -1.078446      4.700905
  C     -12.187371     -0.155809      5.295421
  C     -12.730828     -0.636631      6.624887
  C     -14.105049     -0.819340      6.820104
  C     -14.603679     -1.261092      8.049242
  C     -13.729264     -1.527201      9.103813
  C     -12.354053     -1.350315      8.919818
  C     -11.861313     -0.912060      7.691144
  C      -9.848259     -0.630377      4.423780
  C      -8.890966     -1.488990      3.881037
  C      -3.420637     -5.707164      7.337861
  C      -2.835482     -4.585864      6.469941
  C      -1.440878     -4.096794      6.963178
  C      -0.280363     -5.052044      6.865264
  C      -0.121641     -6.125151      7.756371
  C       0.942710     -7.018759      7.626000
  C       1.891385     -6.872052      6.605090
  C       3.057923     -7.817653      6.485820
  C       4.306681     -7.399313      7.244081
  C       5.203661     -8.384209      7.684859
  C       6.390896     -8.038134      8.331799
  C       6.699680     -6.693616      8.556684
  C       5.808363     -5.705929      8.133461
  C       4.623020     -6.056406      7.482056
  C       1.748533     -5.789082      5.727432
  C       0.688127     -4.894696      5.863746
  H      -4.135320     -1.753352     -0.068718
  H      -2.382599     -1.869167     -0.363269
  H      -3.090547     -0.334515      0.178579
  H      -3.704800     -1.237003      2.339252
  H      -1.429074     -0.272432      2.018563
  H      -1.650437     -1.354328      3.408553
  H      -0.687905     -3.578255      3.483667
  H       1.206364     -5.035212      2.819187
  H       3.528407     -4.201013     -0.031091
  H       2.492112     -5.612263      0.148854
  H       4.153503     -3.279416      2.622349
  H       5.597155     -4.093319      4.474017
  H       6.007545     -6.540376      4.755428
  H       4.974588     -8.150970      3.169265
  H       3.528969     -7.328679      1.317284
  H       2.065098     -2.399827     -0.468136
  H       0.178764     -0.942576      0.202332
  H      -6.950784     -5.241601      6.006983
  H      -8.552349     -4.516076      5.709783
  H      -8.066639     -5.977398      4.824654
  H      -6.761067     -3.198505      4.608860
  H      -7.590330     -3.256894      2.244088
  H      -8.613223     -4.654981      2.646848
  H     -10.763544     -4.312888      3.666533
  H     -12.458268     -2.791348      4.635192
  H     -11.743690      0.845424      5.420366
  H     -13.027615     -0.038802      4.591975
  H     -14.793036     -0.613982      5.996098
  H     -15.678598     -1.399866      8.180459
  H     -14.115018     -1.873754     10.064130
  H     -11.662242     -1.558246      9.738435
  H     -10.784988     -0.789381      7.548260
  H      -9.584762      0.409551      4.633953
  H      -7.882733     -1.118529      3.677236
  H      -4.447061     -5.925387      7.009085
  H      -2.838109     -6.637353      7.284952
  H      -3.452999     -5.399105      8.393526
  H      -3.487928     -3.710135      6.606331
  H      -1.200214     -3.188370      6.388358
  H      -1.571103     -3.784583      8.013516
  H      -0.838041     -6.262066      8.568990
  H       1.043163     -7.845168      8.334567
  H       3.325506     -7.923078      5.420176
  H       2.761238     -8.819049      6.834887
  H       4.965808     -9.437238      7.513168
  H       7.075750     -8.820567      8.664695
  H       7.625389     -6.419511      9.065648
  H       6.035471     -4.652879      8.311347
  H       3.933413     -5.275255      7.156890
  H       2.483559     -5.642253      4.931226
  H       0.608195     -4.051967      5.175043
  N      -4.391513     -2.359225      4.579849
  N      -3.808466     -1.443466      5.378175
  H      -4.225875     -0.512590      5.341118
  H      -2.778929     -1.412495      5.380091
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783070786365
  N      -3.203246     -3.235701      2.054285
  C      -2.827589     -4.181572      1.003277
  C      -2.576489     -5.563304      1.588513
  N      -3.609865     -5.911274      2.586805
  C      -4.890883     -6.326310      1.978628
  C      -6.033128     -6.064550      2.951906
  N      -5.880446     -4.735728      3.543515
  Mo     -4.065929     -3.963098      3.718327
  N      -2.903729     -4.884463      5.048172
  C      -2.224948     -6.108017      4.605788
  C      -3.106490     -6.856014      3.608538
  H      -2.003589     -6.783021      5.447095
  H      -1.245831     -5.879350      4.147055
  H      -3.977151     -7.266179      4.139225
  H      -2.562073     -7.695263      3.134519
  H      -6.984283     -6.157581      2.397863
  H      -6.055958     -6.851598      3.731958
  H      -5.035647     -5.706755      1.082206
  H      -4.861791     -7.387397      1.665092
  H      -1.899403     -3.873664      0.492473
  H      -3.608135     -4.237595      0.216459
  H      -1.612175     -5.550810      2.112675
  H      -2.522603     -6.329499      0.791847
  C      -3.136790     -1.448204      0.279473
  C      -2.964913     -1.819555      1.756050
  C      -1.593343     -1.332380      2.321642
  C      -0.407569     -2.156126      1.909211
  C      -0.082776     -3.315585      2.631105
  C       0.981365     -4.129231      2.252760
  C       1.775470     -3.806912      1.142913
  C       2.927446     -4.701296      0.728598
  C       3.764967     -5.215514      1.880077
  C       4.342878     -4.316967      2.792079
  C       5.126672     -4.775990      3.850104
  C       5.351047     -6.146707      4.016507
  C       4.778217     -7.048976      3.119580
  C       3.988231     -6.584667      2.062224
  C       1.466027     -2.642346      0.430107
  C       0.389417     -1.832405      0.803604
  C      -7.686759     -5.042831      5.244360
  C      -7.094536     -4.164859      4.138390
  C      -8.152342     -3.807187      3.059603
  C      -9.206100     -2.871384      3.587684
  C     -10.505256     -3.307981      3.884409
  C     -11.454815     -2.437754      4.418153
  C     -11.139150     -1.096023      4.673415
  C     -12.173279     -0.160175      5.260633
  C     -12.712615     -0.619599      6.599306
  C     -14.087953     -0.777183      6.808005
  C     -14.583247     -1.198778      8.045509
  C     -13.704290     -1.469875      9.095025
  C     -12.327994     -1.317976      8.897603
  C     -11.838642     -0.899574      7.660669
  C      -9.843115     -0.657050      4.377161
  C      -8.892888     -1.528567      3.842910
  C      -3.441760     -5.693682      7.348565
  C      -2.856083     -4.571201      6.482130
  C      -1.470018     -4.068849      6.988125
  C      -0.303781     -5.017279      6.897295
  C      -0.138892     -6.084011      7.795011
  C       0.920548     -6.982248      7.659244
  C       1.857420     -6.847185      6.625955
  C       3.005010     -7.811932      6.487701
  C       4.289986     -7.418501      7.198243
  C       5.234582     -8.412755      7.495771
  C       6.459562     -8.089668      8.080420
  C       6.760761     -6.759095      8.385418
  C       5.824573     -5.763155      8.102577
  C       4.599610     -6.090547      7.514647
  C       1.713733     -5.765297      5.747183
  C       0.658879     -4.865335      5.889487
  H      -4.117008     -1.779904     -0.092447
  H      -2.359506     -1.888869     -0.360726
  H      -3.082307     -0.355867      0.165436
  H      -3.722527     -1.253486      2.320351
  H      -1.451346     -0.277820      2.033491
  H      -1.677826     -1.364203      3.418777
  H      -0.694204     -3.584080      3.494747
  H       1.218484     -5.021126      2.837188
  H       3.566950     -4.141370      0.026422
  H       2.538712     -5.565067      0.163407
  H       4.163697     -3.246146      2.670292
  H       5.563505     -4.063995      4.552975
  H       5.950783     -6.511792      4.851121
  H       4.945744     -8.120524      3.244634
  H       3.538706     -7.295189      1.363928
  H       2.081733     -2.360940     -0.428333
  H       0.175173     -0.925180      0.233101
  H      -6.930406     -5.244721      6.016695
  H      -8.540714     -4.538783      5.719502
  H      -8.045578     -6.005868      4.849594
  H      -6.771799     -3.216019      4.591025
  H      -7.615110     -3.331167      2.224114
  H      -8.631082     -4.720602      2.672785
  H     -10.775292     -4.350250      3.695518
  H     -12.457340     -2.805624      4.650622
  H     -11.724163      0.840598      5.369292
  H     -13.016554     -0.048655      4.559891
  H     -14.779516     -0.568099      5.987926
  H     -15.659164     -1.318170      8.187232
  H     -14.087434     -1.800979     10.061811
  H     -11.632680     -1.530140      9.712143
  H     -10.761721     -0.796695      7.507334
  H      -9.574589      0.385680      4.566054
  H      -7.885006     -1.165106      3.625164
  H      -4.459054     -5.928482      7.003266
  H      -2.845905     -6.616258      7.314143
  H      -3.497483     -5.376938      8.400751
  H      -3.517295     -3.700466      6.608652
  H      -1.231576     -3.159331      6.414186
  H      -1.611384     -3.757331      8.037104
  H      -0.848842     -6.214061      8.614405
  H       1.022962     -7.807117      8.369293
  H       3.239396     -7.937808      5.416018
  H       2.699423     -8.804509      6.853869
  H       5.001820     -9.455293      7.263476
  H       7.179391     -8.879511      8.304186
  H       7.715991     -6.503150      8.847045
  H       6.046230     -4.721333      8.342628
  H       3.877816     -5.302468      7.293612
  H       2.441984     -5.625477      4.943865
  H       0.573573     -4.026617      5.196151
  N      -4.408296     -2.362635      4.565425
  N      -3.838554     -1.444204      5.371322
  H      -4.261770     -0.516041      5.329797
  H      -2.809124     -1.405668      5.380775
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783106439166
  N      -3.197639     -3.241371      2.073786
  C      -2.818004     -4.184623      1.021954
  C      -2.571749     -5.568403      1.604386
  N      -3.610802     -5.917872      2.596279
  C      -4.889341     -6.328930      1.980357
  C      -6.035766     -6.068392      2.948974
  N      -5.884610     -4.741167      3.544582
  Mo     -4.069386     -3.972050      3.731206
  N      -2.914431     -4.898174      5.063913
  C      -2.235889     -6.121952      4.621376
  C      -3.113871     -6.866003      3.617956
  H      -2.019799     -6.799508      5.461978
  H      -1.254295     -5.894071      4.167689
  H      -3.987665     -7.276782      4.142978
  H      -2.567951     -7.704665      3.144528
  H      -6.984360     -6.159230      2.390242
  H      -6.062764     -6.857523      3.726795
  H      -5.028807     -5.706149      1.085366
  H      -4.860254     -7.389038      1.663539
  H      -1.886892     -3.876469      0.516767
  H      -3.594705     -4.237518      0.231086
  H      -1.610218     -5.558614      2.133636
  H      -2.514410     -6.332224      0.805655
  C      -3.116056     -1.447139      0.306041
  C      -2.953768     -1.824736      1.782043
  C      -1.584587     -1.344525      2.359129
  C      -0.397973     -2.165753      1.943763
  C      -0.074748     -3.329423      2.659539
  C       0.989212     -4.141624      2.277883
  C       1.784941     -3.813705      1.170554
  C       2.935919     -4.707907      0.751603
  C       3.771366     -5.230223      1.901302
  C       4.353748     -4.335316      2.814338
  C       5.134659     -4.799062      3.872335
  C       5.352399     -6.171104      4.037059
  C       4.775674     -7.069494      3.138940
  C       3.987712     -6.600494      2.081817
  C       1.477385     -2.644711      0.464423
  C       0.400795     -1.836137      0.841341
  C      -7.686926     -5.049050      5.249428
  C      -7.099987     -4.172925      4.138990
  C      -8.162695     -3.824416      3.061936
  C      -9.209389     -2.878408      3.586169
  C     -10.509951     -3.304717      3.891003
  C     -11.452471     -2.424425      4.420838
  C     -11.127999     -1.082669      4.664474
  C     -12.155737     -0.135046      5.244129
  C     -12.720800     -0.593082      6.572407
  C     -14.101453     -0.725887      6.762398
  C     -14.620691     -1.145833      7.990600
  C     -13.760775     -1.440376      9.049522
  C     -12.379401     -1.313440      8.870822
  C     -11.866196     -0.896437      7.643124
  C      -9.830147     -0.654139      4.360852
  C      -8.887201     -1.535544      3.830049
  C      -3.461665     -5.714290      7.359926
  C      -2.872815     -4.589222      6.498839
  C      -1.489392     -4.086155      7.011808
  C      -0.320793     -5.031846      6.923978
  C      -0.154553     -6.097505      7.822317
  C       0.907890     -6.992831      7.688478
  C       1.845657     -6.856290      6.656485
  C       2.993822     -7.818820      6.518685
  C       4.304632     -7.394635      7.161848
  C       5.306651     -8.360283      7.347805
  C       6.555578     -8.011391      7.861193
  C       6.824713     -6.683266      8.206731
  C       5.832269     -5.717461      8.035598
  C       4.582288     -6.070760      7.518236
  C       1.700515     -5.774678      5.777213
  C       0.643539     -4.877649      5.917700
  H      -4.095396     -1.774223     -0.072210
  H      -2.336840     -1.888091     -0.331565
  H      -3.057292     -0.354587      0.196251
  H      -3.713325     -1.258524      2.343616
  H      -1.440157     -0.286894      2.083700
  H      -1.674695     -1.388844      3.455365
  H      -0.687501     -3.603239      3.520581
  H       1.225767     -5.037122      2.856913
  H       3.576343     -4.144094      0.053476
  H       2.546703     -5.567799      0.180918
  H       4.179608     -3.263595      2.693181
  H       5.574642     -4.090301      4.576489
  H       5.949651     -6.541272      4.871222
  H       4.939047     -8.141739      3.263233
  H       3.534297     -7.307913      1.382896
  H       2.094178     -2.358862     -0.391767
  H       0.188399     -0.925296      0.275962
  H      -6.930836     -5.240036      6.024778
  H      -8.546480     -4.549647      5.719484
  H      -8.036234     -6.017394      4.859177
  H      -6.780210     -3.221058      4.587356
  H      -7.629408     -3.359732      2.217542
  H      -8.647710     -4.740211      2.688954
  H     -10.787249     -4.346839      3.712013
  H     -12.456265     -2.784545      4.659836
  H     -11.693329      0.858372      5.364282
  H     -12.987472     -0.006697      4.532418
  H     -14.778303     -0.498638      5.934900
  H     -15.700428     -1.245659      8.117650
  H     -14.162664     -1.770378     10.009045
  H     -11.698850     -1.544136      9.692754
  H     -10.785608     -0.813074      7.504410
  H      -9.554015      0.388142      4.541141
  H      -7.877561     -1.180163      3.607058
  H      -4.476658     -5.949750      7.008424
  H      -2.864271     -6.635911      7.326977
  H      -3.523737     -5.399617      8.412391
  H      -3.535067     -3.719183      6.625143
  H      -1.250452     -3.175167      6.440460
  H      -1.635858     -3.776719      8.060704
  H      -0.865017     -6.228941      8.641022
  H       1.011218     -7.817508      8.398611
  H       3.191747     -7.992491      5.446084
  H       2.706734     -8.796194      6.937394
  H       5.099523     -9.400419      7.082659
  H       7.320449     -8.778607      7.996861
  H       7.799520     -6.407141      8.612342
  H       6.028451     -4.678529      8.308155
  H       3.817904     -5.304320      7.380700
  H       2.430246     -5.632889      4.975641
  H       0.556740     -4.039680      5.223672
  N      -4.415062     -2.374613      4.582949
  N      -3.850879     -1.458466      5.394806
  H      -4.278223     -0.532042      5.358345
  H      -2.821659     -1.416166      5.408777
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.782921670223
  N      -3.189140     -3.253360      2.003902
  C      -2.814168     -4.201739      0.956557
  C      -2.588173     -5.588947      1.540912
  N      -3.635653     -5.921771      2.530597
  C      -4.920146     -6.310754      1.911701
  C      -6.062509     -6.035451      2.880963
  N      -5.891372     -4.714680      3.485284
  Mo     -4.066806     -3.970073      3.665100
  N      -2.931528     -4.911662      5.002958
  C      -2.273749     -6.148014      4.562378
  C      -3.160796     -6.877056      3.556692
  H      -2.070825     -6.829711      5.403442
  H      -1.288213     -5.937381      4.111047
  H      -4.044254     -7.269653      4.079221
  H      -2.629224     -7.727208      3.087474
  H      -7.013194     -6.109148      2.322893
  H      -6.100474     -6.827749      3.655197
  H      -5.049620     -5.685404      1.017016
  H      -4.907637     -7.370798      1.593100
  H      -1.876418     -3.903599      0.456709
  H      -3.587261     -4.246907      0.161560
  H      -1.625494     -5.595478      2.069007
  H      -2.544396     -6.353955      0.742650
  C      -3.054534     -1.454330      0.243151
  C      -2.918702     -1.841015      1.720251
  C      -1.546847     -1.387180      2.314417
  C      -0.365059     -2.223091      1.913269
  C      -0.058162     -3.390980      2.629696
  C       1.011536     -4.203653      2.263026
  C       1.829807     -3.871056      1.173057
  C       2.995682     -4.758651      0.776733
  C       3.818437     -5.256630      1.948011
  C       4.375901     -4.339414      2.853276
  C       5.140125     -4.774580      3.935696
  C       5.371392     -6.139794      4.130340
  C       4.824114     -7.061108      3.237637
  C       4.045384     -6.621569      2.160573
  C       1.534246     -2.700623      0.463859
  C       0.452562     -1.892449      0.825365
  C      -7.672613     -5.040536      5.210583
  C      -7.090987     -4.146545      4.111120
  C      -8.164578     -3.762389      3.057828
  C      -9.198157     -2.823337      3.620207
  C     -10.504078     -3.243314      3.909712
  C     -11.433985     -2.371566      4.475461
  C     -11.090144     -1.045223      4.771072
  C     -12.104449     -0.103712      5.383410
  C     -12.701176     -0.609310      6.679976
  C     -14.087758     -0.711959      6.843417
  C     -14.637900     -1.173521      8.042815
  C     -13.803409     -1.541862      9.098912
  C     -12.416412     -1.446189      8.946344
  C     -11.872435     -0.986617      7.747497
  C      -9.785987     -0.623645      4.484497
  C      -8.856127     -1.496452      3.918439
  C      -3.499954     -5.710928      7.299965
  C      -2.895562     -4.596430      6.435404
  C      -1.516598     -4.089827      6.956619
  C      -0.355411     -5.046633      6.904954
  C      -0.190056     -6.070734      7.850579
  C       0.871365     -6.970637      7.756474
  C       1.799745     -6.890509      6.710531
  C       2.945570     -7.862343      6.616790
  C       4.263185     -7.370923      7.187122
  C       5.311329     -8.285287      7.372717
  C       6.553547     -7.866509      7.848199
  C       6.770023     -6.517503      8.149073
  C       5.731718     -5.601624      7.969682
  C       4.485209     -6.028110      7.503490
  C       1.656667     -5.850754      5.783011
  C       0.607401     -4.939762      5.891092
  H      -4.033862     -1.760777     -0.152310
  H      -2.274028     -1.905630     -0.385816
  H      -2.974790     -0.362550      0.140593
  H      -3.675557     -1.263467      2.273428
  H      -1.383106     -0.332655      2.037201
  H      -1.648058     -1.425156      3.409903
  H      -0.689230     -3.666118      3.477196
  H       1.232164     -5.103060      2.840895
  H       3.643148     -4.190873      0.088786
  H       2.626990     -5.627190      0.205364
  H       4.189184     -3.272159      2.713231
  H       5.556488     -4.048317      4.636344
  H       5.964850     -6.481895      4.980166
  H       4.996882     -8.128678      3.384349
  H       3.607422     -7.349098      1.472906
  H       2.166138     -2.412676     -0.380464
  H       0.250289     -0.979501      0.259765
  H      -6.904013     -5.267257      5.963949
  H      -8.511072     -4.536176      5.712073
  H      -8.051631     -5.990577      4.804090
  H      -6.753439     -3.209260      4.576223
  H      -7.637813     -3.278856      2.219731
  H      -8.659571     -4.664297      2.664848
  H     -10.793907     -4.274564      3.692255
  H     -12.441991     -2.726742      4.703844
  H     -11.622621      0.872412      5.557252
  H     -12.922163      0.077268      4.666875
  H     -14.744908     -0.426629      6.017990
  H     -15.721885     -1.247906      8.149495
  H     -14.229340     -1.904256     10.036095
  H     -11.755725     -1.734553      9.766218
  H     -10.787907     -0.927336      7.629307
  H      -9.495135      0.406030      4.708467
  H      -7.841092     -1.147118      3.711099
  H      -4.511359     -5.945582      6.938273
  H      -2.906884     -6.636309      7.283742
  H      -3.574397     -5.385148      8.348489
  H      -3.556230     -3.723234      6.548387
  H      -1.263387     -3.194655      6.366723
  H      -1.674679     -3.754101      7.995546
  H      -0.891836     -6.156058      8.683017
  H       0.982359     -7.755046      8.509825
  H       3.120902     -8.122427      5.558534
  H       2.674596     -8.805508      7.117603
  H       5.146522     -9.338955      7.132688
  H       7.356920     -8.593476      7.981375
  H       7.742197     -6.184962      8.516364
  H       5.886017     -4.546400      8.204580
  H       3.682288     -5.304326      7.358514
  H       2.389989     -5.741847      4.980148
  H       0.522237     -4.129706      5.164073
  N      -4.381893     -2.366338      4.514747
  N      -3.797398     -1.464912      5.331388
  H      -4.216397     -0.533960      5.307312
  H      -2.767056     -1.430125      5.329513
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783242281174
  N      -3.187653     -3.254236      2.080010
  C      -2.808000     -4.198152      1.029158
  C      -2.572918     -5.584510      1.610646
  N      -3.618844     -5.928221      2.597453
  C      -4.898210     -6.327436      1.975039
  C      -6.046307     -6.061138      2.939980
  N      -5.887596     -4.737590      3.541799
  Mo     -4.067405     -3.981822      3.734301
  N      -2.923790     -4.917149      5.069969
  C      -2.253885     -6.145859      4.627721
  C      -3.134135     -6.881494      3.620273
  H      -2.045956     -6.826427      5.468095
  H      -1.269272     -5.925368      4.177368
  H      -4.013352     -7.285731      4.141234
  H      -2.593058     -7.724187      3.148378
  H      -6.993559     -6.142603      2.377384
  H      -6.082099     -6.853071      3.714655
  H      -5.029067     -5.700981      1.081366
  H      -4.876127     -7.386763      1.655063
  H      -1.872734     -3.894275      0.529053
  H      -3.581218     -4.245788      0.234494
  H      -1.613134     -5.582805      2.143174
  H      -2.518477     -6.347403      0.810821
  C      -3.080788     -1.454472      0.318810
  C      -2.930463     -1.839081      1.794517
  C      -1.560521     -1.373849      2.382274
  C      -0.376560     -2.198641      1.965954
  C      -0.058890     -3.367034      2.676474
  C       1.005607     -4.178789      2.295214
  C       1.807680     -3.845612      1.193697
  C       2.964014     -4.736217      0.778815
  C       3.800048     -5.244511      1.935050
  C       4.379925     -4.334933      2.834961
  C       5.157342     -4.781004      3.903018
  C       5.375776     -6.149956      4.090229
  C       4.803203     -7.062887      3.204610
  C       4.016477     -6.611713      2.138294
  C       1.504185     -2.672984      0.491839
  C       0.427026     -1.864958      0.868442
  C      -7.677760     -5.048225      5.259847
  C      -7.097538     -4.169664      4.147377
  C      -8.168729     -3.817027      3.080232
  C      -9.203810     -2.862299      3.612410
  C     -10.509861     -3.274379      3.912529
  C     -11.442821     -2.385639      4.445595
  C     -11.102485     -1.049427      4.697634
  C     -12.122154     -0.088895      5.270731
  C     -12.748543     -0.564374      6.564458
  C     -14.138757     -0.654915      6.702461
  C     -14.715454     -1.089240      7.899609
  C     -13.904378     -1.441400      8.979265
  C     -12.514009     -1.357373      8.852391
  C     -11.943505     -0.925480      7.655547
  C      -9.798048     -0.635761      4.401178
  C      -8.865148     -1.525345      3.866699
  C      -3.481180     -5.733031      7.363694
  C      -2.886124     -4.609458      6.504786
  C      -1.504549     -4.106964      7.023410
  C      -0.338190     -5.056397      6.948011
  C      -0.172323     -6.108191      7.862071
  C       0.890650     -7.004869      7.741627
  C       1.826711     -6.885696      6.706534
  C       2.972236     -7.852261      6.582051
  C       4.313660     -7.376669      7.116619
  C       5.379498     -8.290307      7.157389
  C       6.649905     -7.894489      7.572675
  C       6.878421     -6.570510      7.963675
  C       5.823461     -5.658183      7.936115
  C       4.550037     -6.059758      7.519970
  C       1.682241     -5.817147      5.810987
  C       0.626529     -4.917419      5.939266
  H      -4.060680     -1.771439     -0.066567
  H      -2.301719     -1.899921     -0.315836
  H      -3.011789     -0.362102      0.213425
  H      -3.688620     -1.268230      2.353113
  H      -1.407887     -0.314825      2.116405
  H      -1.655879     -1.426320      3.477706
  H      -0.676990     -3.644911      3.532447
  H       1.237774     -5.077897      2.870083
  H       3.601972     -4.169912      0.080686
  H       2.582102     -5.601540      0.211585
  H       4.204392     -3.265421      2.697189
  H       5.593673     -4.061492      4.598463
  H       5.972651     -6.505753      4.931190
  H       4.967187     -8.132686      3.346997
  H       3.563490     -7.330800      1.451148
  H       2.125167     -2.383546     -0.360096
  H       0.218520     -0.950703      0.307202
  H      -6.916958     -5.241627      6.030060
  H      -8.534215     -4.549622      5.736383
  H      -8.030057     -6.015294      4.869377
  H      -6.772692     -3.219940      4.596388
  H      -7.641279     -3.357989      2.228978
  H      -8.663825     -4.730151      2.714168
  H     -10.799543     -4.311940      3.726842
  H     -12.451448     -2.734756      4.680430
  H     -11.636161      0.886933      5.434541
  H     -12.923641      0.084146      4.533984
  H     -14.777669     -0.382489      5.858573
  H     -15.801788     -1.155132      7.986078
  H     -14.351129     -1.782753      9.914670
  H     -11.871426     -1.633265      9.690782
  H     -10.856435     -0.875397      7.557466
  H      -9.508954      0.401539      4.589716
  H      -7.850531     -1.181053      3.648933
  H      -4.493807     -5.968607      7.005665
  H      -2.884099     -6.655176      7.336447
  H      -3.550438     -5.416309      8.415148
  H      -3.547543     -3.738301      6.628212
  H      -1.260212     -3.200263      6.447580
  H      -1.656559     -3.790396      8.069321
  H      -0.880494     -6.225251      8.685000
  H       0.995830     -7.817461      8.465324
  H       3.117625     -8.113602      5.518864
  H       2.713383     -8.795106      7.089599
  H       5.205238     -9.324855      6.849956
  H       7.465533     -8.619984      7.591727
  H       7.871849     -6.256784      8.288497
  H       5.987449     -4.623545      8.244112
  H       3.737069     -5.333276      7.488408
  H       2.414781     -5.684557      5.010469
  H       0.540130     -4.088688      5.234211
  N      -4.403840     -2.384649      4.590182
  N      -3.835494     -1.473415      5.404715
  H      -4.265040     -0.547663      5.377964
  H      -2.806185     -1.429383      5.413505
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783154067683
  N      -3.204809     -3.250794      2.094839
  C      -2.829046     -4.195439      1.042384
  C      -2.574926     -5.577233      1.626071
  N      -3.606877     -5.927825      2.624606
  C      -4.888189     -6.342592      2.016666
  C      -6.030574     -6.082927      2.990219
  N      -5.878066     -4.755175      3.584220
  Mo     -4.063073     -3.982198      3.758897
  N      -2.896114     -4.903533      5.084765
  C      -2.217768     -6.126109      4.639838
  C      -3.100988     -6.873546      3.643781
  H      -1.994892     -6.801540      5.480353
  H      -1.239383     -5.896775      4.179267
  H      -3.970210     -7.285623      4.175361
  H      -2.556326     -7.711447      3.167566
  H      -6.981090     -6.174086      2.434622
  H      -6.054927     -6.871833      3.768384
  H      -5.032793     -5.720877      1.121777
  H      -4.858771     -7.402929      1.700881
  H      -1.902495     -3.885675      0.530109
  H      -3.610850     -4.252131      0.256882
  H      -1.610755     -5.563602      2.150068
  H      -2.520150     -6.342556      0.828515
  C      -3.152146     -1.462723      0.320606
  C      -2.971187     -1.834003      1.796136
  C      -1.598376     -1.345303      2.356229
  C      -0.414207     -2.165425      1.933220
  C      -0.079998     -3.322661      2.654082
  C       0.981222     -4.135239      2.266837
  C       1.762772     -3.814453      1.147717
  C       2.918779     -4.703783      0.732994
  C       3.781515     -5.167983      1.886831
  C       4.379413     -4.227653      2.742053
  C       5.178252     -4.637018      3.808728
  C       5.395329     -5.999180      4.042376
  C       4.802102     -6.942466      3.203064
  C       3.999456     -6.527533      2.134423
  C       1.443858     -2.652500      0.434962
  C       0.369742     -1.843217      0.817844
  C      -7.676435     -5.052307      5.296144
  C      -7.092182     -4.183727      4.178339
  C      -8.156656     -3.842618      3.100624
  C      -9.200073     -2.887797      3.615430
  C     -10.504728     -3.304822      3.915511
  C     -11.447095     -2.414711      4.429169
  C     -11.118269     -1.071852      4.660572
  C     -12.147124     -0.110166      5.215050
  C     -12.757243     -0.561182      6.525263
  C     -14.144715     -0.671960      6.675593
  C     -14.705595     -1.084436      7.887938
  C     -13.881104     -1.393441      8.970699
  C     -12.493309     -1.288633      8.831621
  C     -11.938572     -0.879073      7.619589
  C      -9.815733     -0.652999      4.363259
  C      -8.873103     -1.544139      3.848554
  C      -3.433097     -5.718396      7.382657
  C      -2.845266     -4.594637      6.519398
  C      -1.455917     -4.100529      7.025519
  C      -0.293406     -5.053886      6.931149
  C      -0.138956     -6.129980      7.818726
  C       0.914799     -7.034768      7.677067
  C       1.860257     -6.892763      6.653264
  C       2.995600     -7.869719      6.506613
  C       4.320685     -7.461089      7.132386
  C       5.333485     -8.426490      7.250130
  C       6.589450     -8.093307      7.756303
  C       6.854841     -6.782301      8.165180
  C       5.851215     -5.818390      8.064970
  C       4.594723     -6.155063      7.551786
  C       1.729600     -5.798198      5.786930
  C       0.676584     -4.896845      5.930159
  H      -4.133715     -1.797553     -0.044752
  H      -2.377671     -1.901980     -0.323825
  H      -3.101005     -0.370314      0.205357
  H      -3.727022     -1.269636      2.364475
  H      -1.460303     -0.288613      2.073816
  H      -1.677288     -1.384414      3.453558
  H      -0.681280     -3.590044      3.525181
  H       1.227950     -5.024327      2.851920
  H       3.535340     -4.153782      0.003261
  H       2.532690     -5.590059      0.202417
  H       4.204970     -3.163256      2.567710
  H       5.632303     -3.893708      4.466822
  H       6.006102     -6.326560      4.884132
  H       4.963947     -8.007250      3.382464
  H       3.533705     -7.268998      1.480195
  H       2.050609     -2.372084     -0.430156
  H       0.148117     -0.937678      0.247518
  H      -6.918974     -5.236693      6.071773
  H      -8.535894     -4.550497      5.763807
  H      -8.024978     -6.023979      4.913523
  H      -6.771255     -3.228989      4.619637
  H      -7.623787     -3.388672      2.250121
  H      -8.645147     -4.760721      2.737956
  H     -10.786220     -4.346996      3.743408
  H     -12.454654     -2.767478      4.663089
  H     -11.672503      0.875541      5.350619
  H     -12.955782      0.033777      4.479912
  H     -14.793875     -0.433135      5.829350
  H     -15.789986     -1.167072      7.983901
  H     -14.315448     -1.717655      9.917978
  H     -11.840299     -1.530647      9.672439
  H     -10.853238     -0.812885      7.512074
  H      -9.536100      0.389930      4.534289
  H      -7.860767     -1.195167      3.627662
  H      -4.450863     -5.950283      7.036703
  H      -2.838934     -6.641804      7.345849
  H      -3.488112     -5.404228      8.435617
  H      -3.503046     -3.721973      6.650621
  H      -1.214343     -3.189508      6.455345
  H      -1.595498     -3.792825      8.075852
  H      -0.854335     -6.265235      8.632411
  H       1.005997     -7.870484      8.375893
  H       3.178078     -8.056824      5.433467
  H       2.699497     -8.839944      6.936037
  H       5.129992     -9.452812      6.933371
  H       7.363393     -8.859316      7.836012
  H       7.835729     -6.518859      8.564491
  H       6.044512     -4.793346      8.387404
  H       3.822067     -5.389063      7.468805
  H       2.464832     -5.651999      4.990802
  H       0.599447     -4.050643      5.245159
  N      -4.407613     -2.384878      4.611976
  N      -3.839851     -1.463016      5.414198
  H      -4.268712     -0.537439      5.375684
  H      -2.810856     -1.420116      5.422801
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783389157225
  N      -3.194048     -3.255596      2.099720
  C      -2.817259     -4.203588      1.051026
  C      -2.569554     -5.584905      1.638756
  N      -3.606310     -5.929419      2.634699
  C      -4.887147     -6.340430      2.023058
  C      -6.031850     -6.074833      2.992146
  N      -5.876921     -4.746960      3.585114
  Mo     -4.059932     -3.979654      3.762977
  N      -2.901994     -4.901132      5.096185
  C      -2.226871     -6.127774      4.656807
  C      -3.108624     -6.874272      3.658813
  H      -2.009977     -6.802131      5.499792
  H      -1.245962     -5.903514      4.199651
  H      -3.981792     -7.281475      4.187659
  H      -2.565147     -7.715736      3.187489
  H      -6.980744     -6.163440      2.433317
  H      -6.061674     -6.862551      3.771367
  H      -5.026467     -5.720193      1.126301
  H      -4.860666     -7.401545      1.709494
  H      -1.887795     -3.897463      0.541676
  H      -3.596314     -4.259818      0.262709
  H      -1.606429     -5.573988      2.164994
  H      -2.515757     -6.352131      0.842998
  C      -3.119259     -1.468734      0.325057
  C      -2.949488     -1.840802      1.801865
  C      -1.576036     -1.362476      2.369759
  C      -0.394544     -2.189780      1.952585
  C      -0.065909     -3.346001      2.677982
  C       0.994051     -4.162901      2.295929
  C       1.779056     -3.848290      1.177151
  C       2.933465     -4.742938      0.767102
  C       3.796269     -5.198163      1.925130
  C       4.389874     -4.248721      2.773200
  C       5.189926     -4.645945      3.843549
  C       5.414198     -6.005109      4.087387
  C       4.826719     -6.957362      3.254467
  C       4.020888     -6.554770      2.183147
  C       1.464772     -2.688160      0.459550
  C       0.392912     -1.873894      0.838048
  C      -7.672345     -5.043889      5.300280
  C      -7.089345     -4.174959      4.182010
  C      -8.156391     -3.833005      3.107340
  C      -9.196331     -2.875537      3.624586
  C     -10.503726     -3.287473      3.919247
  C     -11.442886     -2.395463      4.435790
  C     -11.107485     -1.055906      4.676287
  C     -12.132877     -0.090478      5.230852
  C     -12.777340     -0.557074      6.518693
  C     -14.169429     -0.642869      6.639784
  C     -14.762318     -1.068983      7.831997
  C     -13.965732     -1.417356      8.923671
  C     -12.573651     -1.337982      8.813682
  C     -11.987002     -0.914409      7.621684
  C      -9.801752     -0.642346      4.385193
  C      -8.862719     -1.535137      3.867097
  C      -3.450765     -5.705866      7.395222
  C      -2.856098     -4.587261      6.529663
  C      -1.468308     -4.092261      7.039338
  C      -0.307394     -5.047758      6.951312
  C      -0.155033     -6.119435      7.844257
  C       0.896263     -7.027537      7.705645
  C       1.838026     -6.895896      6.677341
  C       2.965675     -7.880706      6.529051
  C       4.314874     -7.447668      7.080824
  C       5.366822     -8.378085      7.084068
  C       6.641162     -8.020688      7.521888
  C       6.887322     -6.719966      7.974902
  C       5.845900     -5.791966      7.987060
  C       4.569428     -6.153665      7.544389
  C       1.711203     -5.803968      5.807093
  C       0.662981     -4.897341      5.949408
  H      -4.101256     -1.795990     -0.046051
  H      -2.344467     -1.914094     -0.314843
  H      -3.059098     -0.376816      0.209872
  H      -3.704662     -1.270749      2.365346
  H      -1.429613     -0.306568      2.088414
  H      -1.660711     -1.401257      3.466654
  H      -0.670860     -3.609053      3.547901
  H       1.236139     -5.051279      2.883730
  H       3.550392     -4.197106      0.034683
  H       2.547012     -5.632254      0.241873
  H       4.210225     -3.186501      2.591064
  H       5.640047     -3.895654      4.496396
  H       6.027071     -6.322973      4.931568
  H       4.994425     -8.019760      3.441959
  H       3.559328     -7.303606      1.534478
  H       2.073581     -2.413117     -0.405830
  H       0.175278     -0.969593      0.264269
  H      -6.914354     -5.228174      6.075453
  H      -8.531748     -4.542392      5.768450
  H      -8.020911     -6.015563      4.917790
  H      -6.766849     -3.220906      4.623493
  H      -7.625420     -3.380912      2.254573
  H      -8.647993     -4.750310      2.746896
  H     -10.789781     -4.327426      3.741403
  H     -12.452533     -2.744570      4.666112
  H     -11.646403      0.884965      5.395851
  H     -12.923665      0.081343      4.482229
  H     -14.796887     -0.373280      5.786414
  H     -15.849826     -1.131534      7.905153
  H     -14.425069     -1.752363      9.855272
  H     -11.942357     -1.610891      9.661588
  H     -10.898653     -0.868226      7.536736
  H      -9.516581      0.397618      4.564892
  H      -7.847590     -1.190397      3.652419
  H      -4.466654     -5.938132      7.044179
  H      -2.857834     -6.630453      7.367033
  H      -3.512014     -5.385908      8.446162
  H      -3.512934     -3.712896      6.654342
  H      -1.223803     -3.184093      6.465872
  H      -1.610879     -3.779809      8.087851
  H      -0.868273     -6.247338      8.661036
  H       0.987088     -7.859394      8.409125
  H       3.106955     -8.117617      5.459866
  H       2.685806     -8.830907      7.011592
  H       5.179037     -9.394743      6.728632
  H       7.445954     -8.758408      7.510759
  H       7.883731     -6.436884      8.318295
  H       6.024082     -4.775541      8.343770
  H       3.766997     -5.414498      7.545954
  H       2.447595     -5.661920      5.011451
  H       0.587540     -4.053234      5.261490
  N      -4.401399     -2.378922      4.610676
  N      -3.833320     -1.457531      5.413372
  H      -4.262095     -0.531896      5.375116
  H      -2.804143     -1.414959      5.422805
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783455805317
  N      -3.183775     -3.265150      2.109469
  C      -2.809059     -4.217905      1.064684
  C      -2.569304     -5.598762      1.656991
  N      -3.609593     -5.934656      2.652384
  C      -4.891889     -6.340162      2.040187
  C      -6.036555     -6.066461      3.007124
  N      -5.875381     -4.739080      3.599220
  Mo     -4.055403     -3.979289      3.774388
  N      -2.905789     -4.902867      5.112969
  C      -2.236606     -6.134920      4.679132
  C      -3.119742     -6.879134      3.680700
  H      -2.026445     -6.808175      5.524805
  H      -1.253057     -5.917860      4.224599
  H      -3.996557     -7.279761      4.208501
  H      -2.579872     -7.725153      3.213395
  H      -6.984867     -6.150261      2.446479
  H      -6.072360     -6.853086      3.787224
  H      -5.027033     -5.721965      1.141375
  H      -4.870789     -7.402291      1.729452
  H      -1.876886     -3.917405      0.556751
  H      -3.586579     -4.272786      0.274717
  H      -1.606515     -5.591383      2.184184
  H      -2.518875     -6.368845      0.863816
  C      -3.092811     -1.481351      0.332080
  C      -2.929208     -1.852641      1.809889
  C      -1.553633     -1.382969      2.380631
  C      -0.375959     -2.218087      1.967953
  C      -0.053856     -3.373845      2.697164
  C       1.003266     -4.196383      2.319329
  C       1.792146     -3.887855      1.201449
  C       2.943668     -4.788649      0.796449
  C       3.811151     -5.231516      1.956478
  C       4.397059     -4.272401      2.798744
  C       5.203451     -4.656329      3.869400
  C       5.442744     -6.011780      4.119325
  C       4.864160     -6.973453      3.291236
  C       4.050957     -6.584530      2.220386
  C       1.484293     -2.728224      0.480231
  C       0.415226     -1.908423      0.854462
  C      -7.678035     -5.030912      5.308002
  C      -7.085172     -4.161073      4.195747
  C      -8.146320     -3.806337      3.119584
  C      -9.185174     -2.848792      3.638837
  C     -10.497908     -3.256122      3.915163
  C     -11.436788     -2.365034      4.434195
  C     -11.095245     -1.031095      4.695662
  C     -12.119195     -0.064213      5.250427
  C     -12.805614     -0.551885      6.508051
  C     -14.201813     -0.609254      6.593065
  C     -14.833377     -1.053691      7.758418
  C     -14.071948     -1.449724      8.858937
  C     -12.676172     -1.399360      8.784733
  C     -12.050955     -0.957069      7.619472
  C      -9.783845     -0.622253      4.423232
  C      -8.845381     -1.513929      3.902636
  C      -3.462740     -5.694997      7.414314
  C      -2.860831     -4.583050      6.544868
  C      -1.472497     -4.089628      7.054398
  C      -0.313589     -5.047386      6.967115
  C      -0.163254     -6.119906      7.859186
  C       0.886935     -7.029229      7.719480
  C       1.827323     -6.899313      6.689898
  C       2.950962     -7.887987      6.535833
  C       4.316055     -7.429153      7.021747
  C       5.400530     -8.314283      6.909441
  C       6.684234     -7.929749      7.292500
  C       6.908032     -6.646796      7.804949
  C       5.834883     -5.764843      7.931899
  C       4.548344     -6.154241      7.544967
  C       1.703874     -5.805450      5.821760
  C       0.658109     -4.896738      5.966277
  H      -4.076216     -1.801819     -0.041347
  H      -2.319723     -1.932887     -0.305580
  H      -3.024628     -0.390032      0.215978
  H      -3.682132     -1.276613      2.370242
  H      -1.399586     -0.328581      2.097602
  H      -1.641085     -1.418848      3.477393
  H      -0.662557     -3.631854      3.565991
  H       1.239620     -5.084111      2.910176
  H       3.559046     -4.250531      0.057079
  H       2.555524     -5.682859      0.280757
  H       4.205335     -3.212901      2.613134
  H       5.646851     -3.898289      4.517928
  H       6.060521     -6.319245      4.964076
  H       5.042792     -8.033103      3.483717
  H       3.595789     -7.341634      1.576851
  H       2.095676     -2.458460     -0.384981
  H       0.202384     -1.004761      0.277908
  H      -6.923809     -5.224804      6.084535
  H      -8.534813     -4.524723      5.775933
  H      -8.033463     -5.997965      4.920262
  H      -6.756858     -3.211749      4.642902
  H      -7.609419     -3.350129      2.272636
  H      -8.639482     -4.718922      2.749393
  H     -10.787879     -4.292206      3.721870
  H     -12.450477     -2.711002      4.650913
  H     -11.621181      0.898150      5.453927
  H     -12.886458      0.142052      4.485989
  H     -14.801798     -0.302237      5.732577
  H     -15.923481     -1.093273      7.803533
  H     -14.561479     -1.799143      9.769625
  H     -12.072292     -1.709633      9.639721
  H     -10.960108     -0.933799      7.562008
  H      -9.493832      0.413054      4.621098
  H      -7.825796     -1.172990      3.703622
  H      -4.479252     -5.923240      7.062571
  H      -2.875052     -6.623196      7.391111
  H      -3.524190     -5.370205      8.463824
  H      -3.514950     -3.705863      6.664180
  H      -1.226102     -3.183367      6.478770
  H      -1.614391     -3.774110      8.102102
  H      -0.874938     -6.246208      8.677567
  H       0.977825     -7.861013      8.423044
  H       3.054481     -8.164670      5.472526
  H       2.691340     -8.820700      7.062545
  H       5.230790     -9.314576      6.502156
  H       7.514954     -8.630584      7.188744
  H       7.912514     -6.341473      8.102611
  H       5.995795     -4.762542      8.333883
  H       3.720277     -5.449480      7.632714
  H       2.443074     -5.660601      5.029345
  H       0.583762     -4.051370      5.279596
  N      -4.388398     -2.372945      4.614167
  N      -3.814947     -1.452719      5.414835
  H      -4.239262     -0.525113      5.374540
  H      -2.785428     -1.414894      5.423053
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783481117212
  N      -3.186192     -3.258782      2.074128
  C      -2.822047     -4.215213      1.029238
  C      -2.586245     -5.596254      1.622929
  N      -3.621919     -5.924433      2.625873
  C      -4.910412     -6.324770      2.023292
  C      -6.047208     -6.044356      2.997848
  N      -5.874592     -4.718342      3.589536
  Mo     -4.051368     -3.965009      3.746893
  N      -2.899797     -4.892999      5.080571
  C      -2.239110     -6.129418      4.646271
  C      -3.131195     -6.870074      3.653118
  H      -2.029102     -6.802517      5.492234
  H      -1.256282     -5.918305      4.187638
  H      -4.007284     -7.264355      4.186806
  H      -2.599275     -7.719952      3.183888
  H      -6.999842     -6.122735      2.443775
  H      -6.082185     -6.830595      3.778348
  H      -5.049344     -5.708369      1.123751
  H      -4.896674     -7.387722      1.714695
  H      -1.890731     -3.920350      0.516034
  H      -3.603891     -4.267108      0.243362
  H      -1.619753     -5.592956      2.143652
  H      -2.545725     -6.368617      0.831537
  C      -3.095073     -1.478271      0.293255
  C      -2.926281     -1.848172      1.770936
  C      -1.544752     -1.382573      2.332102
  C      -0.372831     -2.229679      1.927148
  C      -0.061112     -3.384865      2.662086
  C       0.992723     -4.215363      2.291665
  C       1.789423     -3.914606      1.177454
  C       2.937529     -4.822304      0.781158
  C       3.801904     -5.264832      1.943763
  C       4.369422     -4.309967      2.802624
  C       5.175108     -4.697804      3.872927
  C       5.432905     -6.052718      4.105799
  C       4.874295     -7.010365      3.259268
  C       4.060981     -6.617987      2.190387
  C       1.491957     -2.755466      0.450790
  C       0.425765     -1.928541      0.816536
  C      -7.690067     -5.010935      5.284640
  C      -7.078128     -4.131614      4.190794
  C      -8.125547     -3.740539      3.114104
  C      -9.171736     -2.800156      3.649109
  C     -10.486679     -3.218264      3.898024
  C     -11.433215     -2.345585      4.434164
  C     -11.097293     -1.019665      4.739651
  C     -12.127286     -0.072179      5.316040
  C     -12.803233     -0.588965      6.567852
  C     -14.198341     -0.662733      6.657802
  C     -14.819879     -1.133631      7.818151
  C     -14.049271     -1.540057      8.908462
  C     -12.654474     -1.473520      8.829121
  C     -12.039241     -1.004888      7.668853
  C      -9.784013     -0.599854      4.493751
  C      -8.837604     -1.473418      3.957173
  C      -3.448129     -5.669580      7.389337
  C      -2.844068     -4.566156      6.510509
  C      -1.450818     -4.076640      7.008796
  C      -0.297525     -5.041116      6.923001
  C      -0.149001     -6.108042      7.822498
  C       0.900806     -7.018364      7.690468
  C       1.840781     -6.897078      6.659205
  C       2.971678     -7.881883      6.518900
  C       4.310580     -7.419939      7.067987
  C       5.394381     -8.311463      7.064807
  C       6.649650     -7.918256      7.527428
  C       6.844586     -6.618362      8.006183
  C       5.771847     -5.725894      8.019009
  C       4.514215     -6.125424      7.557302
  C       1.717062     -5.812145      5.780862
  C       0.672826     -4.899933      5.919975
  H      -4.081427     -1.794196     -0.076444
  H      -2.326702     -1.933595     -0.347565
  H      -3.022571     -0.387342      0.176433
  H      -3.673710     -1.268022      2.334319
  H      -1.383808     -0.333481      2.033761
  H      -1.628633     -1.401786      3.429532
  H      -0.676378     -3.635218      3.528588
  H       1.218679     -5.102383      2.887442
  H       3.559195     -4.291952      0.041207
  H       2.547118     -5.716725      0.267063
  H       4.162286     -3.250714      2.632981
  H       5.602378     -3.942008      4.534849
  H       6.049819     -6.361236      4.951238
  H       5.065736     -8.070219      3.437114
  H       3.620525     -7.373362      1.534745
  H       2.109216     -2.492251     -0.412258
  H       0.220178     -1.025991      0.235585
  H      -6.939417     -5.237964      6.055657
  H      -8.533992     -4.494478      5.764357
  H      -8.069137     -5.961332      4.878559
  H      -6.737329     -3.195548      4.656105
  H      -7.576264     -3.258445      2.289729
  H      -8.612671     -4.640855      2.707436
  H     -10.770832     -4.248902      3.670218
  H     -12.448278     -2.700055      4.629613
  H     -11.636625      0.890429      5.535606
  H     -12.899751      0.141945      4.559123
  H     -14.805269     -0.347296      5.805282
  H     -15.909282     -1.185591      7.867317
  H     -14.530927     -1.909905      9.815275
  H     -12.043555     -1.791657      9.676185
  H     -10.948999     -0.968936      7.606931
  H      -9.499504      0.429615      4.726769
  H      -7.816776     -1.124490      3.779675
  H      -4.470328     -5.888691      7.048519
  H      -2.870374     -6.604136      7.362952
  H      -3.495942     -5.341470      8.438573
  H      -3.493088     -3.685018      6.628060
  H      -1.201984     -3.176356      6.424858
  H      -1.584931     -3.751736      8.054683
  H      -0.858952     -6.225920      8.643685
  H       0.994008     -7.841872      8.403403
  H       3.111287     -8.128116      5.453071
  H       2.698749     -8.828031      7.013870
  H       5.248433     -9.325333      6.682590
  H       7.480901     -8.625904      7.510861
  H       7.826959     -6.306088      8.364382
  H       5.911322     -4.708815      8.390764
  H       3.685685     -5.415836      7.558499
  H       2.457241     -5.672398      4.988615
  H       0.599493     -4.059263      5.227171
  N      -4.366966     -2.352277      4.579847
  N      -3.777634     -1.435949      5.374850
  H      -4.188337     -0.502346      5.329339
  H      -2.747455     -1.411474      5.375606
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783465730554
  N      -3.220419     -3.279750      2.067118
  C      -2.859405     -4.235141      1.019991
  C      -2.605423     -5.612815      1.613790
  N      -3.627456     -5.948304      2.628006
  C      -4.920004     -6.358713      2.041108
  C      -6.046893     -6.085799      3.029539
  N      -5.875486     -4.757779      3.617243
  Mo     -4.055714     -3.991693      3.752439
  N      -2.877511     -4.911292      5.069674
  C      -2.216726     -6.145095      4.628729
  C      -3.117667     -6.891143      3.648092
  H      -1.993309     -6.815756      5.472955
  H      -1.240619     -5.929657      4.157490
  H      -3.984227     -7.290427      4.193455
  H      -2.587110     -7.737783      3.171561
  H      -7.005407     -6.170953      2.486878
  H      -6.067621     -6.871379      3.811138
  H      -5.074342     -5.743591      1.143224
  H      -4.901876     -7.421685      1.732889
  H      -1.936515     -3.933607      0.495537
  H      -3.649324     -4.295557      0.242924
  H      -1.634459     -5.599282      2.125718
  H      -2.565727     -6.386327      0.823513
  C      -3.176919     -1.508247      0.276517
  C      -2.983898     -1.867092      1.753797
  C      -1.602529     -1.379108      2.293890
  C      -0.426228     -2.218366      1.886256
  C      -0.091830     -3.358192      2.635436
  C       0.970846     -4.177990      2.267831
  C       1.753034     -3.882484      1.142160
  C       2.925839     -4.767701      0.770932
  C       3.812015     -5.114092      1.948687
  C       4.366334     -4.091194      2.734648
  C       5.179232     -4.388660      3.827563
  C       5.454210     -5.719427      4.158552
  C       4.906885     -6.744245      3.386375
  C       4.089452     -6.442125      2.291754
  C       1.429158     -2.742758      0.396993
  C       0.354515     -1.925418      0.760618
  C      -7.679172     -5.038477      5.327611
  C      -7.077697     -4.169791      4.219713
  C      -8.133730     -3.795046      3.145597
  C      -9.168543     -2.836378      3.669869
  C     -10.483898     -3.239132      3.940687
  C     -11.420155     -2.346597      4.461931
  C     -11.073937     -1.014859      4.728288
  C     -12.095322     -0.043674      5.280422
  C     -12.793334     -0.530963      6.531705
  C     -14.190324     -0.578699      6.608600
  C     -14.831551     -1.021270      7.769413
  C     -14.079137     -1.424685      8.873446
  C     -12.682661     -1.383877      8.807359
  C     -12.047781     -0.943621      7.646523
  C      -9.759893     -0.610592      4.461291
  C      -8.823206     -1.504449      3.941234
  C      -3.416135     -5.686436      7.380332
  C      -2.807117     -4.587132      6.499712
  C      -1.405191     -4.113921      6.991577
  C      -0.262908     -5.093164      6.912581
  C      -0.138990     -6.163790      7.810786
  C       0.898712     -7.089485      7.687814
  C       1.857897     -6.974811      6.674346
  C       2.977918     -7.974437      6.553995
  C       4.328806     -7.538827      7.100278
  C       5.412357     -8.426802      7.008572
  C       6.678049     -8.067491      7.469280
  C       6.886031     -6.804119      8.033063
  C       5.815954     -5.914367      8.130558
  C       4.546664     -6.280817      7.671707
  C       1.760544     -5.884297      5.798189
  C       0.722532     -4.962080      5.922185
  H      -4.163510     -1.840184     -0.078138
  H      -2.410704     -1.956689     -0.371710
  H      -3.121187     -0.417115      0.152499
  H      -3.731760     -1.294192      2.324113
  H      -1.456632     -0.331665      1.982493
  H      -1.674443     -1.387679      3.392248
  H      -0.692433     -3.602298      3.514157
  H       1.218766     -5.050384      2.876623
  H       3.519933     -4.255454     -0.003548
  H       2.561005     -5.701656      0.311782
  H       4.143243     -3.050199      2.489023
  H       5.598243     -3.580703      4.430402
  H       6.076113     -5.958468      5.021665
  H       5.111565     -7.785482      3.643047
  H       3.656554     -7.248763      1.694750
  H       2.036109     -2.483200     -0.474438
  H       0.130288     -1.035040      0.167895
  H      -6.923185     -5.252881      6.096946
  H      -8.522635     -4.519777      5.805815
  H      -8.056251     -5.995347      4.934895
  H      -6.737153     -3.227010      4.671742
  H      -7.590638     -3.334130      2.305249
  H      -8.630761     -4.700832      2.763861
  H     -10.777134     -4.273199      3.741477
  H     -12.435999     -2.689154      4.673844
  H     -11.591830      0.914264      5.491349
  H     -12.855703      0.172375      4.511757
  H     -14.783046     -0.265683      5.745298
  H     -15.922137     -1.053487      7.808210
  H     -14.576294     -1.772443      9.780639
  H     -12.085900     -1.699683      9.665327
  H     -10.956503     -0.926868      7.595106
  H      -9.466871      0.422978      4.663752
  H      -7.801755     -1.166922      3.745805
  H      -4.443491     -5.893023      7.047128
  H      -2.849027     -6.626973      7.345954
  H      -3.451530     -5.361420      8.431011
  H      -3.446438     -3.699891      6.623648
  H      -1.146043     -3.218097      6.405254
  H      -1.534725     -3.784420      8.036604
  H      -0.861491     -6.275699      8.621576
  H       0.969137     -7.918195      8.397284
  H       3.114590     -8.245848      5.492695
  H       2.685133     -8.905874      7.065523
  H       5.256022     -9.413490      6.564113
  H       7.507033     -8.773071      7.386191
  H       7.876363     -6.518663      8.391868
  H       5.965638     -4.925953      8.569578
  H       3.720845     -5.571846      7.741429
  H       2.513674     -5.751551      5.016642
  H       0.669007     -4.118518      5.230965
  N      -4.371874     -2.381675      4.590884
  N      -3.779047     -1.460300      5.377241
  H      -4.197405     -0.529783      5.337007
  H      -2.749343     -1.428020      5.363680
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783684035712
  N      -3.210490     -3.279464      2.090000
  C      -2.848298     -4.233172      1.041835
  C      -2.600231     -5.613018      1.633198
  N      -3.626719     -5.948255      2.643069
  C      -4.917763     -6.354931      2.050259
  C      -6.048496     -6.081243      3.034094
  N      -5.876930     -4.754983      3.625560
  Mo     -4.056331     -3.992744      3.769574
  N      -2.886513     -4.917240      5.090418
  C      -2.224978     -6.150796      4.650070
  C      -3.122565     -6.893692      3.663763
  H      -2.006359     -6.823466      5.494109
  H      -1.246354     -5.935689      4.183917
  H      -3.991986     -7.292890      4.204626
  H      -2.591076     -7.740129      3.187921
  H      -7.004759     -6.163008      2.486846
  H      -6.074606     -6.868452      3.813922
  H      -5.067079     -5.738159      1.152637
  H      -4.900680     -7.417444      1.740387
  H      -1.922481     -3.932898      0.521880
  H      -3.635407     -4.289204      0.261556
  H      -1.630908     -5.603325      2.148311
  H      -2.559809     -6.384829      0.841278
  C      -3.150726     -1.501215      0.306045
  C      -2.966606     -1.866733      1.782857
  C      -1.585616     -1.386831      2.332041
  C      -0.410351     -2.227363      1.923773
  C      -0.085398     -3.375887      2.663649
  C       0.973471     -4.199133      2.292397
  C       1.761772     -3.898004      1.172312
  C       2.924723     -4.791413      0.788758
  C       3.809681     -5.168984      1.958373
  C       4.366495     -4.167933      2.770259
  C       5.181709     -4.495154      3.853185
  C       5.457972     -5.834394      4.147191
  C       4.909418     -6.837597      3.348058
  C       4.088991     -6.505821      2.264334
  C       1.449318     -2.747504      0.438735
  C       0.377961     -1.927384      0.805483
  C      -7.694759     -5.037017      5.320706
  C      -7.081101     -4.165001      4.222155
  C      -8.126995     -3.780088      3.141694
  C      -9.164167     -2.822672      3.663666
  C     -10.482462     -3.224697      3.920930
  C     -11.421318     -2.333957      4.440692
  C     -11.074463     -1.005027      4.719792
  C     -12.097632     -0.035550      5.271553
  C     -12.805908     -0.529842      6.514271
  C     -14.203546     -0.573534      6.581029
  C     -14.854350     -1.022539      7.734010
  C     -14.111002     -1.436704      8.840216
  C     -12.713972     -1.400107      8.784165
  C     -12.069538     -0.953328      7.631133
  C      -9.757500     -0.601494      4.466255
  C      -8.818495     -1.493340      3.947072
  C      -3.423917     -5.695408      7.400683
  C      -2.819247     -4.593339      6.520609
  C      -1.419662     -4.114155      7.011597
  C      -0.272867     -5.087146      6.926886
  C      -0.137336     -6.157520      7.823849
  C       0.906094     -7.076036      7.694703
  C       1.856172     -6.956473      6.673035
  C       2.980828     -7.949169      6.540142
  C       4.335635     -7.488647      7.052356
  C       5.436830     -8.349921      6.925302
  C       6.705071     -7.963848      7.356454
  C       6.896951     -6.700888      7.927144
  C       5.808263     -5.838974      8.062385
  C       4.537251     -6.231494      7.630999
  C       1.746523     -5.866709      5.797880
  C       0.705009     -4.950199      5.929974
  H      -4.137013     -1.827247     -0.054894
  H      -2.383351     -1.950486     -0.340209
  H      -3.089503     -0.409849      0.186695
  H      -3.715033     -1.293017      2.351542
  H      -1.434675     -0.337987      2.027746
  H      -1.662236     -1.401782      3.430043
  H      -0.692364     -3.625418      3.536277
  H       1.211974     -5.079526      2.893390
  H       3.524423     -4.273531      0.022346
  H       2.549542     -5.713277      0.313726
  H       4.143233     -3.120590      2.553529
  H       5.601641     -3.703857      4.477193
  H       6.081542     -6.096731      5.002794
  H       5.115430     -7.885403      3.574926
  H       3.655924     -7.296108      1.645917
  H       2.060365     -2.484004     -0.428633
  H       0.161187     -1.030357      0.220057
  H      -6.945918     -5.257901      6.095214
  H      -8.540311     -4.517688      5.794480
  H      -8.071955     -5.990602      4.920271
  H      -6.740133     -3.226126      4.681793
  H      -7.575240     -3.314657      2.309505
  H      -8.622603     -4.681988      2.748965
  H     -10.775890     -4.256786      3.712104
  H     -12.439427     -2.676051      4.642148
  H     -11.593519      0.919727      5.492982
  H     -12.851803      0.187903      4.498889
  H     -14.789172     -0.252061      5.715964
  H     -15.945281     -1.051348      7.764960
  H     -14.615629     -1.789518      9.741308
  H     -12.124284     -1.724391      9.643852
  H     -10.977902     -0.940182      7.587348
  H      -9.464123      0.429929      4.678878
  H      -7.794839     -1.156473      3.762437
  H      -4.450752     -5.905200      7.067965
  H      -2.853665     -6.634174      7.365303
  H      -3.459789     -5.371315      8.451622
  H      -3.462127     -3.708611      6.644425
  H      -1.166230     -3.216477      6.425586
  H      -1.548188     -3.786439      8.057335
  H      -0.853910     -6.273874      8.639388
  H       0.986905     -7.904016      8.403973
  H       3.098848     -8.230299      5.479842
  H       2.708612     -8.877988      7.068009
  H       5.293216     -9.334585      6.472232
  H       7.548912     -8.647308      7.243286
  H       7.889376     -6.393945      8.261504
  H       5.945350     -4.851017      8.506476
  H       3.696221     -5.543586      7.727483
  H       2.493820     -5.728885      5.011819
  H       0.641668     -4.107490      5.238698
  N      -4.372971     -2.382794      4.607829
  N      -3.781980     -1.464200      5.398819
  H      -4.194713     -0.531426      5.354228
  H      -2.752011     -1.437783      5.394518
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783771192870
  N      -3.211697     -3.289452      2.109982
  C      -2.850294     -4.243720      1.062095
  C      -2.602742     -5.623392      1.653909
  N      -3.628944     -5.957866      2.664179
  C      -4.920244     -6.364631      2.072104
  C      -6.050892     -6.089700      3.055843
  N      -5.878398     -4.763431      3.646904
  Mo     -4.058057     -4.001486      3.790098
  N      -2.889329     -4.927168      5.111205
  C      -2.226943     -6.160267      4.671113
  C      -3.124330     -6.903218      3.684679
  H      -2.008868     -6.832949      5.515313
  H      -1.247913     -5.944837      4.205738
  H      -3.993588     -7.302472      4.225794
  H      -2.592960     -7.749534      3.208536
  H      -7.007182     -6.170933      2.508506
  H      -6.077734     -6.876516      3.836031
  H      -5.069777     -5.748807      1.173842
  H      -4.903566     -7.427454      1.763215
  H      -1.924261     -3.944200      0.542057
  H      -3.637510     -4.299369      0.281915
  H      -1.633350     -5.613633      2.168921
  H      -2.562673     -6.395717      0.862479
  C      -3.154174     -1.512858      0.324657
  C      -2.967559     -1.876979      1.801472
  C      -1.584899     -1.396872      2.346388
  C      -0.411621     -2.240578      1.939111
  C      -0.087332     -3.387098      2.682425
  C       0.969996     -4.212876      2.312714
  C       1.756798     -3.917002      1.190159
  C       2.918356     -4.813007      0.809714
  C       3.814761     -5.170418      1.977280
  C       4.362925     -4.157037      2.779383
  C       5.190419     -4.466485      3.858360
  C       5.486935     -5.799876      4.158910
  C       4.946070     -6.815386      3.370072
  C       4.114857     -6.501545      2.289389
  C       1.444850     -2.768710      0.452960
  C       0.375375     -1.945581      0.818644
  C      -7.713653     -5.040023      5.323983
  C      -7.084045     -4.167911      4.234829
  C      -8.116844     -3.771884      3.145780
  C      -9.154356     -2.811669      3.661592
  C     -10.475389     -3.209955      3.910451
  C     -11.414683     -2.317050      4.425716
  C     -11.065483     -0.989549      4.708428
  C     -12.088578     -0.017065      5.254911
  C     -12.812103     -0.512339      6.488355
  C     -14.210561     -0.545238      6.542456
  C     -14.875146     -0.994893      7.687305
  C     -14.145000     -1.420597      8.797912
  C     -12.747287     -1.394901      8.754470
  C     -12.089097     -0.947392      7.609524
  C      -9.745803     -0.589670      4.463031
  C      -8.806319     -1.483722      3.948596
  C      -3.425266     -5.705122      7.421605
  C      -2.820919     -4.603074      6.541304
  C      -1.420285     -4.125811      7.029898
  C      -0.273725     -5.098243      6.936330
  C      -0.139546     -6.178741      7.821165
  C       0.903823     -7.096195      7.682278
  C       1.855239     -6.964796      6.663290
  C       2.980400     -7.955602      6.518266
  C       4.340670     -7.483407      7.003221
  C       5.459750     -8.304562      6.794307
  C       6.730383     -7.906822      7.207465
  C       6.906484     -6.672447      7.842450
  C       5.800201     -5.850287      8.058348
  C       4.527290     -6.253932      7.643118
  C       1.747564     -5.864347      5.801354
  C       0.705393     -4.950128      5.942131
  H      -4.141365     -1.838336     -0.034295
  H      -2.388378     -1.963258     -0.322665
  H      -3.092312     -0.421624      0.204294
  H      -3.714580     -1.302344      2.371060
  H      -1.433042     -0.349655      2.037031
  H      -1.659222     -1.406755      3.444618
  H      -0.692801     -3.631996      3.557283
  H       1.208258     -5.091026      2.917286
  H       3.510281     -4.305855      0.030133
  H       2.541867     -5.743117      0.352319
  H       4.124181     -3.114125      2.557905
  H       5.604077     -3.665287      4.473920
  H       6.119873     -6.048429      5.011746
  H       5.166852     -7.858937      3.602909
  H       3.689664     -7.301646      1.678081
  H       2.054760     -2.509328     -0.416422
  H       0.158860     -1.050281      0.230464
  H      -6.973359     -5.269294      6.104215
  H      -8.559532     -4.516234      5.792201
  H      -8.094323     -5.989255      4.916524
  H      -6.741287     -3.233017      4.701193
  H      -7.553908     -3.305439      2.321762
  H      -8.612884     -4.669353      2.743417
  H     -10.770426     -4.241014      3.698854
  H     -12.434848     -2.656566      4.620951
  H     -11.581200      0.934315      5.485683
  H     -12.833584      0.214769      4.475793
  H     -14.785853     -0.214827      5.673829
  H     -15.966501     -1.015235      7.708390
  H     -14.660451     -1.773996      9.692624
  H     -12.167907     -1.728298      9.617668
  H     -10.997072     -0.942786      7.575240
  H      -9.450653      0.440562      4.678978
  H      -7.780412     -1.149892      3.770990
  H      -4.453735     -5.911813      7.092029
  H      -2.857576     -6.645296      7.382627
  H      -3.456759     -5.382947      8.473261
  H      -3.462983     -3.717898      6.666268
  H      -1.168741     -3.225592      6.446956
  H      -1.545113     -3.802539      8.077513
  H      -0.857130     -6.304610      8.634387
  H       0.983398     -7.932646      8.381708
  H       3.080458     -8.245530      5.458803
  H       2.720405     -8.880657      7.059340
  H       5.328571     -9.265473      6.289465
  H       7.588525     -8.557692      7.028767
  H       7.900668     -6.355862      8.162269
  H       5.925226     -4.884122      8.551194
  H       3.671701     -5.595964      7.801188
  H       2.497000     -5.715921      5.019241
  H       0.642707     -4.099888      5.260116
  N      -4.373271     -2.390070      4.625794
  N      -3.780437     -1.472289      5.416640
  H      -4.186910     -0.537086      5.365939
  H      -2.750348     -1.452117      5.416448
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783841119764
  N      -3.226269     -3.305694      2.115961
  C      -2.866813     -4.261072      1.068363
  C      -2.614658     -5.639264      1.661533
  N      -3.636054     -5.974106      2.676361
  C      -4.928905     -6.384818      2.090594
  C      -6.056186     -6.109764      3.078457
  N      -5.882874     -4.782257      3.666562
  Mo     -4.064061     -4.016500      3.801262
  N      -2.888180     -4.939657      5.118257
  C      -2.224605     -6.171546      4.676975
  C      -3.124802     -6.917416      3.695398
  H      -2.001767     -6.842769      5.521062
  H      -1.247751     -5.954250      4.207661
  H      -3.990768     -7.317355      4.241295
  H      -2.594404     -7.763268      3.217450
  H      -7.014721     -6.193174      2.535384
  H      -6.078868     -6.895025      3.860297
  H      -5.083696     -5.771511      1.191465
  H      -4.911305     -7.448337      1.784135
  H      -1.942981     -3.961012      0.544686
  H      -3.656525     -4.319228      0.290939
  H      -1.643535     -5.626578      2.173186
  H      -2.575965     -6.412968      0.871395
  C      -3.184585     -1.535052      0.324308
  C      -2.990591     -1.892906      1.801670
  C      -1.608672     -1.401768      2.338204
  C      -0.432083     -2.241254      1.932062
  C      -0.104480     -3.386773      2.675553
  C       0.958976     -4.206073      2.309246
  C       1.749008     -3.904348      1.190693
  C       2.920620     -4.789893      0.819091
  C       3.817846     -5.130843      1.990926
  C       4.337714     -4.110567      2.802808
  C       5.166529     -4.408321      3.884231
  C       5.491794     -5.736399      4.178106
  C       4.978274     -6.758914      3.379774
  C       4.147187     -6.456851      2.296022
  C       1.432318     -2.758395      0.451931
  C       0.356396     -1.941915      0.813754
  C      -7.738043     -5.050622      5.323120
  C      -7.090022     -4.179708      4.244109
  C      -8.106576     -3.771162      3.144268
  C      -9.145841     -2.809004      3.652465
  C     -10.468401     -3.205664      3.896263
  C     -11.409211     -2.310741      4.404970
  C     -11.060288     -0.982694      4.685631
  C     -12.085015     -0.008915      5.226422
  C     -12.796167     -0.492941      6.471735
  C     -14.193922     -0.533271      6.537266
  C     -14.846747     -0.972348      7.692944
  C     -14.105374     -1.379592      8.803012
  C     -12.708220     -1.346293      8.748245
  C     -12.061738     -0.909551      7.592504
  C      -9.739267     -0.584405      4.445131
  C      -8.797997     -1.480636      3.937576
  C      -3.415554     -5.718529      7.429907
  C      -2.815276     -4.615367      6.548389
  C      -1.412820     -4.139001      7.032105
  C      -0.265647     -5.109905      6.928296
  C      -0.130241     -6.198978      7.802482
  C       0.912619     -7.115509      7.653035
  C       1.863614     -6.973252      6.634953
  C       2.990469     -7.961115      6.478799
  C       4.345667     -7.499658      6.987179
  C       5.472488     -8.302250      6.751807
  C       6.738064     -7.910091      7.186143
  C       6.900381     -6.701375      7.871438
  C       5.785754     -5.898620      8.116733
  C       4.518897     -6.294973      7.677352
  C       1.754954     -5.864259      5.784227
  C       0.712026     -4.952149      5.934343
  H      -4.171003     -1.867281     -0.030521
  H      -2.418258     -1.982941     -0.324129
  H      -3.129498     -0.443832      0.200403
  H      -3.738658     -1.320796      2.372442
  H      -1.463579     -0.356200      2.020264
  H      -1.678537     -1.403378      3.436780
  H      -0.710794     -3.634612      3.548944
  H       1.200005     -5.082731      2.915059
  H       3.509584     -4.283135      0.036866
  H       2.554864     -5.727239      0.367997
  H       4.076342     -3.071894      2.587175
  H       5.557862     -3.601358      4.506809
  H       6.125070     -5.975693      5.033345
  H       5.220424     -7.798865      3.607650
  H       3.744445     -7.262567      1.676831
  H       2.044508     -2.494599     -0.414508
  H       0.136733     -1.047480      0.225385
  H      -7.006550     -5.291788      6.107998
  H      -8.581591     -4.519551      5.787209
  H      -8.126161     -5.993524      4.907982
  H      -6.745278     -3.248927      4.717258
  H      -7.530189     -3.302355      2.331150
  H      -8.601387     -4.663771      2.729565
  H     -10.763339     -4.236838      3.685066
  H     -12.430690     -2.648867      4.595791
  H     -11.581707      0.948300      5.441359
  H     -12.837351      0.208300      4.450227
  H     -14.777911     -0.217337      5.669076
  H     -15.937762     -0.998843      7.722964
  H     -14.611729     -1.724663      9.706134
  H     -12.120142     -1.665282      9.611006
  H     -10.970075     -0.898805      7.549195
  H      -9.444723      0.446449      4.658938
  H      -7.771055     -1.148148      3.763382
  H      -4.446622     -5.922576      7.106815
  H      -2.849842     -6.659554      7.384341
  H      -3.439226     -5.399434      8.482678
  H      -3.457271     -3.730563      6.676199
  H      -1.164618     -3.235779      6.452339
  H      -1.532544     -3.820846      8.081912
  H      -0.847657     -6.333574      8.614412
  H       0.992192     -7.959391      8.343483
  H       3.099052     -8.226035      5.413577
  H       2.725232     -8.897706      6.997263
  H       5.352784     -9.243269      6.208121
  H       7.602741     -8.545614      6.985125
  H       7.890107     -6.389921      8.209716
  H       5.900327     -4.952844      8.649983
  H       3.656020     -5.652865      7.860198
  H       2.502900     -5.708335      5.002048
  H       0.648239     -4.095824      5.260179
  N      -4.377743     -2.402721      4.632659
  N      -3.781992     -1.485596      5.422829
  H      -4.179210     -0.546896      5.362634
  H      -2.751821     -1.473983      5.426390
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783896517804
  N      -3.254508     -3.323460      2.106635
  C      -2.901655     -4.277254      1.055192
  C      -2.641923     -5.655372      1.645242
  N      -3.653920     -5.993314      2.668553
  C      -4.951389     -6.405209      2.093693
  C      -6.070181     -6.131117      3.091755
  N      -5.891094     -4.804198      3.679828
  Mo     -4.072355     -4.037833      3.800155
  N      -2.881509     -4.962283      5.103691
  C      -2.221990     -6.193321      4.654373
  C      -3.131888     -6.938189      3.680915
  H      -1.990152     -6.865569      5.495166
  H      -1.249990     -5.974715      4.175699
  H      -3.992071     -7.338507      4.235597
  H      -2.606935     -7.783338      3.195889
  H      -7.034099     -6.213922      2.558336
  H      -6.085238     -6.916717      3.873390
  H      -5.114764     -5.791727      1.196180
  H      -4.935330     -7.468594      1.786758
  H      -1.982651     -3.975209      0.524067
  H      -3.697589     -4.336094      0.284272
  H      -1.666782     -5.640820      2.149153
  H      -2.608091     -6.428387      0.854267
  C      -3.233081     -1.553771      0.313325
  C      -3.028714     -1.909551      1.789865
  C      -1.646683     -1.408641      2.316895
  C      -0.467142     -2.247287      1.917379
  C      -0.142529     -3.393142      2.662163
  C       0.926788     -4.208305      2.303617
  C       1.727428     -3.900640      1.194380
  C       2.913004     -4.773545      0.841106
  C       3.812073     -5.078921      2.021370
  C       4.296568     -4.040920      2.832160
  C       5.122491     -4.310886      3.923370
  C       5.480156     -5.627831      4.228002
  C       5.004199     -6.667864      3.428794
  C       4.175147     -6.393985      2.336554
  C       1.412382     -2.755767      0.453406
  C       0.329396     -1.944495      0.805730
  C      -7.763742     -5.064565      5.318491
  C      -7.096715     -4.193086      4.251733
  C      -8.096813     -3.764493      3.144201
  C      -9.132802     -2.797452      3.649599
  C     -10.458503     -3.187345      3.888325
  C     -11.396032     -2.288076      4.395068
  C     -11.040916     -0.962120      4.678467
  C     -12.062855      0.015710      5.217038
  C     -12.771593     -0.463092      6.465926
  C     -14.169195     -0.504686      6.534065
  C     -14.819382     -0.938715      7.693169
  C     -14.075528     -1.339355      8.803955
  C     -12.678468     -1.304830      8.746551
  C     -12.034606     -0.873216      7.587438
  C      -9.716975     -0.570787      4.443453
  C      -8.778670     -1.471541      3.938031
  C      -3.390102     -5.739752      7.420145
  C      -2.794366     -4.638367      6.533523
  C      -1.386834     -4.165177      7.006091
  C      -0.243047     -5.140639      6.904256
  C      -0.109747     -6.224120      7.785531
  C       0.932053     -7.143049      7.643449
  C       1.885329     -7.007893      6.626711
  C       3.015912     -7.993803      6.482532
  C       4.365924     -7.526750      6.999644
  C       5.508531     -8.289879      6.715759
  C       6.768733     -7.890097      7.159014
  C       6.909436     -6.713327      7.901757
  C       5.778674     -5.950792      8.197512
  C       4.517451     -6.354959      7.749689
  C       1.778132     -5.905102      5.767493
  C       0.735180     -4.991190      5.909426
  H      -4.219004     -1.892250     -0.037011
  H      -2.466868     -1.996568     -0.338842
  H      -3.185751     -0.462219      0.189281
  H      -3.776745     -1.342090      2.365343
  H      -1.505889     -0.366468      1.986255
  H      -1.712949     -1.396980      3.415634
  H      -0.756010     -3.644431      3.529776
  H       1.164306     -5.085178      2.910428
  H       3.496857     -4.273228      0.050841
  H       2.563236     -5.725317      0.407563
  H       4.007710     -3.010936      2.610098
  H       5.484012     -3.490037      4.545787
  H       6.111719     -5.844809      5.090550
  H       5.272510     -7.699516      3.664067
  H       3.800049     -7.213779      1.718461
  H       2.032204     -2.487771     -0.406307
  H       0.110834     -1.050698      0.215911
  H      -7.039748     -5.324379      6.104311
  H      -8.600857     -4.524485      5.783661
  H      -8.164824     -5.997228      4.892663
  H      -6.746723     -3.269184      4.734476
  H      -7.506146     -3.293379      2.342971
  H      -8.594500     -4.648736      2.715050
  H     -10.758424     -4.216401      3.673768
  H     -12.420141     -2.620871      4.581347
  H     -11.557683      0.972855      5.427476
  H     -12.816953      0.230662      4.441980
  H     -14.755092     -0.193648      5.665406
  H     -15.910315     -0.966253      7.725370
  H     -14.579911     -1.680289      9.709758
  H     -12.088514     -1.618657      9.609938
  H     -10.942992     -0.861039      7.541957
  H      -9.417869      0.458299      4.659453
  H      -7.749285     -1.144501      3.767847
  H      -4.426575     -5.936511      7.110079
  H      -2.831074     -6.684285      7.364218
  H      -3.397901     -5.423848      8.474124
  H      -3.432862     -3.751869      6.666104
  H      -1.137799     -3.265875      6.420589
  H      -1.499696     -3.841055      8.054830
  H      -0.827940     -6.352182      8.597800
  H       1.009787     -7.982137      8.339909
  H       3.133063     -8.260786      5.418813
  H       2.748314     -8.929039      7.002641
  H       5.406431     -9.205182      6.126485
  H       7.646049     -8.493919      6.918859
  H       7.894871     -6.395248      8.246423
  H       5.876618     -5.030497      8.776670
  H       3.640704     -5.745090      7.973233
  H       2.527171     -5.755052      4.985114
  H       0.673466     -4.139265      5.229285
  N      -4.377255     -2.424948      4.636403
  N      -3.770010     -1.511312      5.422881
  H      -4.163732     -0.570676      5.367197
  H      -2.739679     -1.502471      5.412006
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783907057532
  N      -3.259872     -3.324376      2.098913
  C      -2.904233     -4.278682      1.048825
  C      -2.641583     -5.655699      1.640254
  N      -3.653216     -5.994909      2.663405
  C      -4.949517     -6.409594      2.087946
  C      -6.069217     -6.136050      3.085086
  N      -5.892617     -4.807944      3.671474
  Mo     -4.075385     -4.038782      3.793437
  N      -2.883383     -4.960405      5.098467
  C      -2.221333     -6.190209      4.649690
  C      -3.129668     -6.937756      3.676809
  H      -1.987587     -6.861665      5.490640
  H      -1.249855     -5.969898      4.170625
  H      -3.989325     -7.339151      4.231561
  H      -2.603042     -7.782408      3.192760
  H      -7.033094     -6.221455      2.552061
  H      -6.082430     -6.920454      3.867954
  H      -5.113165     -5.797259      1.189711
  H      -4.931484     -7.473261      1.782162
  H      -1.985783     -3.975006      0.517623
  H      -3.699859     -4.340306      0.277848
  H      -1.666560     -5.638940      2.144212
  H      -2.605779     -6.429213      0.849849
  C      -3.244486     -1.559591      0.300805
  C      -3.040666     -1.909937      1.778624
  C      -1.661781     -1.400083      2.304842
  C      -0.477582     -2.233803      1.909009
  C      -0.152537     -3.379496      2.653609
  C       0.922135     -4.189644      2.299584
  C       1.727931     -3.876747      1.195573
  C       2.917420     -4.745231      0.845927
  C       3.806616     -5.065151      2.029984
  C       4.274444     -4.040269      2.866862
  C       5.097362     -4.325524      3.956478
  C       5.467087     -5.644938      4.234294
  C       5.004255     -6.672609      3.411567
  C       4.179767     -6.383194      2.320008
  C       1.411841     -2.732344      0.454263
  C       0.323380     -1.926315      0.801839
  C      -7.770325     -5.068702      5.304283
  C      -7.100166     -4.197153      4.239631
  C      -8.096318     -3.768354      3.128373
  C      -9.135107     -2.803375      3.631803
  C     -10.458716     -3.197491      3.875825
  C     -11.397726     -2.300101      4.382870
  C     -11.046488     -0.971977      4.661443
  C     -12.070236      0.001328      5.204461
  C     -12.747685     -0.468907      6.474104
  C     -14.142950     -0.531230      6.569224
  C     -14.764395     -0.957906      7.746681
  C     -13.993688     -1.330137      8.848977
  C     -12.598652     -1.274643      8.764700
  C     -11.983479     -0.850496      7.587404
  C      -9.725070     -0.576316      4.420485
  C      -8.785123     -1.475287      3.914652
  C      -3.390825     -5.738793      7.414518
  C      -2.797215     -4.636148      6.528234
  C      -1.390372     -4.161735      7.001168
  C      -0.246653     -5.137377      6.899676
  C      -0.112213     -6.219318      7.782736
  C       0.928797     -7.139091      7.640599
  C       1.879979     -7.006701      6.621383
  C       3.011842     -7.991162      6.478652
  C       4.356321     -7.531918      7.017862
  C       5.495844     -8.310377      6.764665
  C       6.753204     -7.914122      7.219237
  C       6.893940     -6.726021      7.943336
  C       5.765694     -5.949339      8.210899
  C       4.507467     -6.349842      7.751717
  C       1.770500     -5.906468      5.759199
  C       0.729157     -4.990861      5.902193
  H      -4.227806     -1.904524     -0.050414
  H      -2.474490     -1.999766     -0.348681
  H      -3.203076     -0.468136      0.173856
  H      -3.792159     -1.344352      2.351461
  H      -1.526291     -0.358478      1.970283
  H      -1.728725     -1.384473      3.403505
  H      -0.769405     -3.634279      3.517736
  H       1.159670     -5.067247      2.905457
  H       3.508941     -4.238135      0.065656
  H       2.571209     -5.692434      0.399679
  H       3.976681     -3.008669      2.665182
  H       5.446596     -3.514807      4.598798
  H       6.096446     -5.873551      5.095256
  H       5.280911     -7.706602      3.626450
  H       3.816383     -7.193315      1.682425
  H       2.035278     -2.460120     -0.401482
  H       0.104209     -1.032641      0.212028
  H      -7.048045     -5.329556      6.091331
  H      -8.607798     -4.528111      5.768143
  H      -8.171382     -6.000765      4.877147
  H      -6.752324     -3.272908      4.723300
  H      -7.502524     -3.294733      2.331045
  H      -8.590854     -4.652544      2.695525
  H     -10.755792     -4.228200      3.665343
  H     -12.420014     -2.636044      4.573642
  H     -11.573680      0.967778      5.391206
  H     -12.842486      0.194093      4.441701
  H     -14.749865     -0.242432      5.707356
  H     -15.853958     -1.002002      7.799917
  H     -14.475617     -1.665212      9.769075
  H     -11.987782     -1.566205      9.621311
  H     -10.893233     -0.821854      7.521241
  H      -9.428999      0.454566      4.632018
  H      -7.757465     -1.145146      3.740107
  H      -4.426996     -5.937470      7.104651
  H      -2.829923     -6.682135      7.357943
  H      -3.399007     -5.423492      8.468659
  H      -3.436988     -3.750553      6.660729
  H      -1.141223     -3.262434      6.415687
  H      -1.503937     -3.837850      8.049888
  H      -0.829427     -6.345677      8.596165
  H       1.007506     -7.976615      8.338839
  H       3.142975     -8.241399      5.412222
  H       2.738046     -8.933618      6.981810
  H       5.393959     -9.235655      6.191189
  H       7.628039     -8.530666      7.003594
  H       7.877059     -6.410639      8.297003
  H       5.863383     -5.020930      8.777025
  H       3.632822     -5.729917      7.954863
  H       2.516201     -5.760217      4.972951
  H       0.667153     -4.139898      5.221065
  N      -4.383869     -2.426905      4.630222
  N      -3.778281     -1.513042      5.417983
  H      -4.172555     -0.572694      5.361133
  H      -2.747996     -1.503074      5.408100
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783923560823
  N      -3.258649     -3.322170      2.099745
  C      -2.901444     -4.275647      1.049390
  C      -2.638760     -5.653174      1.639762
  N      -3.651108     -5.993507      2.661858
  C      -4.946950     -6.407339      2.084571
  C      -6.067642     -6.133730      3.080404
  N      -5.891241     -4.805876      3.667554
  Mo     -4.073630     -4.038388      3.793414
  N      -2.883020     -4.960928      5.099347
  C      -2.220922     -6.190242      4.649394
  C      -3.128665     -6.936940      3.675266
  H      -1.987278     -6.862738      5.489631
  H      -1.249246     -5.969585      4.170870
  H      -3.989000     -7.338473      4.228884
  H      -2.601755     -7.781512      3.191347
  H      -7.030994     -6.218463      2.546367
  H      -6.081868     -6.918454      3.862962
  H      -5.108982     -5.794357      1.186499
  H      -4.929047     -7.470813      1.778173
  H      -1.982748     -3.970941      0.519218
  H      -3.696460     -4.337075      0.277764
  H      -1.663912     -5.637169      2.143994
  H      -2.602490     -6.425788      0.848476
  C      -3.242243     -1.556064      0.302999
  C      -3.039565     -1.907386      1.780782
  C      -1.660807     -1.398093      2.308106
  C      -0.476871     -2.232980      1.913949
  C      -0.154186     -3.378807      2.659273
  C       0.918925     -4.191296      2.305823
  C       1.725548     -3.880625      1.201729
  C       2.912465     -4.752640      0.851620
  C       3.803955     -5.070413      2.034687
  C       4.281441     -4.042653      2.862414
  C       5.106497     -4.325365      3.951057
  C       5.468348     -5.645111      4.237316
  C       4.995491     -6.675782      3.424203
  C       4.169152     -6.388858      2.333269
  C       1.412323     -2.735464      0.460272
  C       0.325300     -1.927200      0.807219
  C      -7.765420     -5.067626      5.304273
  C      -7.098713     -4.196344      4.237190
  C      -8.097909     -3.770914      3.127344
  C      -9.135508     -2.804783      3.631167
  C     -10.459170     -3.197767      3.876798
  C     -11.397028     -2.299292      4.384070
  C     -11.044483     -0.971253      4.661593
  C     -12.067212      0.003172      5.204658
  C     -12.747780     -0.467934      6.472302
  C     -14.143318     -0.529425      6.564032
  C     -14.767905     -0.957149      7.739445
  C     -14.000108     -1.331321      8.843108
  C     -12.604832     -1.276614      8.762231
  C     -11.986539     -0.851396      7.586973
  C      -9.723034     -0.576783      4.419119
  C      -8.784334     -1.476791      3.912801
  C      -3.392418     -5.742995      7.413546
  C      -2.798624     -4.638718      6.529453
  C      -1.392682     -4.164029      7.004660
  C      -0.249224     -5.140128      6.905246
  C      -0.114869     -6.219985      7.790786
  C       0.926282     -7.139919      7.650929
  C       1.876917     -7.010535      6.630872
  C       3.008168     -7.995708      6.490287
  C       4.356066     -7.529373      7.014773
  C       5.496411     -8.302158      6.747268
  C       6.756577     -7.901518      7.189694
  C       6.899706     -6.714059      7.914764
  C       5.770980     -5.942799      8.195253
  C       4.509569     -6.348335      7.749113
  C       1.767413     -5.912412      5.765938
  C       0.726523     -4.996169      5.907208
  H      -4.225030     -1.901301     -0.049390
  H      -2.471322     -1.995387     -0.345973
  H      -3.201292     -0.464518      0.176776
  H      -3.791450     -1.342063      2.353317
  H      -1.524415     -0.356735      1.973084
  H      -1.728619     -1.381766      3.406710
  H      -0.772419     -3.632227      3.522842
  H       1.154264     -5.069543      2.911614
  H       3.503053     -4.248887      0.068565
  H       2.563216     -5.700535      0.409217
  H       3.989817     -3.010590      2.654182
  H       5.463586     -3.512521      4.586345
  H       6.099247     -5.871297      5.097773
  H       5.265460     -7.710060      3.646321
  H       3.797428     -7.201275      1.703482
  H       2.036355     -2.464854     -0.395538
  H       0.107845     -1.033543      0.216751
  H      -7.041352     -5.325834      6.090586
  H      -8.603349     -4.528158      5.768643
  H      -8.165118     -6.001164      4.879123
  H      -6.751686     -3.270851      4.719024
  H      -7.506180     -3.299074      2.327379
  H      -8.593375     -4.656236      2.697977
  H     -10.757327     -4.228397      3.667490
  H     -12.419350     -2.634333      4.576204
  H     -11.569093      0.968316      5.393902
  H     -12.837836      0.198416      4.440906
  H     -14.748021     -0.239101      5.701118
  H     -15.857622     -1.000587      7.789995
  H     -14.484444     -1.667219      9.761638
  H     -11.996212     -1.569676      9.619927
  H     -10.896109     -0.823470      7.523699
  H      -9.425785      0.453933      4.629820
  H      -7.756621     -1.147450      3.737099
  H      -4.427449     -5.943446      7.101029
  H      -2.829576     -6.685261      7.357755
  H      -3.403843     -5.428317      8.467852
  H      -3.439046     -3.753661      6.662348
  H      -1.142492     -3.264979      6.419284
  H      -1.508181     -3.839970      8.053099
  H      -0.831690     -6.343986      8.604967
  H       1.005481     -7.975373      8.351618
  H       3.133580     -8.257027      5.425977
  H       2.738605     -8.933446      7.004475
  H       5.392304     -9.226380      6.172512
  H       7.631835     -8.513569      6.963243
  H       7.885262     -6.394277      8.257459
  H       5.870343     -5.014729      8.761642
  H       3.634538     -5.732226      7.961756
  H       2.513159     -5.767916      4.979460
  H       0.664939     -4.146393      5.224608
  N      -4.382597     -2.429064      4.635117
  N      -3.776330     -1.515613      5.422697
  H      -4.176345     -0.577302      5.373308
  H      -2.746166     -1.499975      5.406584
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783931099242
  N      -3.260649     -3.323268      2.100252
  C      -2.902104     -4.275624      1.049251
  C      -2.639020     -5.653717      1.638158
  N      -3.651367     -5.995622      2.659768
  C      -4.947012     -6.409059      2.081458
  C      -6.068372     -6.135422      3.076399
  N      -5.892004     -4.807662      3.663966
  Mo     -4.073987     -4.041984      3.793324
  N      -2.883703     -4.965386      5.099311
  C      -2.221317     -6.193718      4.647305
  C      -3.128945     -6.939722      3.672503
  H      -1.986735     -6.867414      5.486351
  H      -1.249929     -5.972146      4.168566
  H      -3.989385     -7.341812      4.225598
  H      -2.601818     -7.783860      3.188040
  H      -7.031377     -6.219569      2.541698
  H      -6.083358     -6.920283      3.858821
  H      -5.107947     -5.795632      1.183499
  H      -4.929113     -7.472402      1.774689
  H      -1.983276     -3.969664      0.519996
  H      -3.696650     -4.336636      0.277123
  H      -1.664006     -5.638533      2.142108
  H      -2.602682     -6.425196      0.845749
  C      -3.246583     -1.555977      0.304554
  C      -3.043556     -1.908014      1.782185
  C      -1.665044     -1.397363      2.309198
  C      -0.480733     -2.232321      1.916327
  C      -0.158946     -3.378156      2.662126
  C       0.914383     -4.190862      2.309717
  C       1.721950     -3.880490      1.206229
  C       2.908828     -4.752798      0.856812
  C       3.801396     -5.068188      2.039668
  C       4.279844     -4.039262      2.865220
  C       5.106717     -4.320406      3.952915
  C       5.469279     -5.639652      4.240480
  C       4.995366     -6.671626      3.429669
  C       4.167202     -6.386252      2.339705
  C       1.409686     -2.735207      0.464481
  C       0.322538     -1.926688      0.810388
  C      -7.766176     -5.069505      5.300727
  C      -7.099485     -4.198244      4.233686
  C      -8.098384     -3.772338      3.123675
  C      -9.134856     -2.804863      3.627227
  C     -10.459614     -3.195723      3.870672
  C     -11.396475     -2.296090      4.377725
  C     -11.041730     -0.969067      4.657558
  C     -12.063129      0.006248      5.201617
  C     -12.740408     -0.463689      6.471518
  C     -14.135667     -0.528060      6.565676
  C     -14.757407     -0.955050      7.742867
  C     -13.986967     -1.325596      8.845918
  C     -12.591944     -1.267967      8.762599
  C     -11.976503     -0.843502      7.585581
  C      -9.719300     -0.576770      4.417266
  C      -8.781681     -1.477893      3.910870
  C      -3.392808     -5.751422      7.412293
  C      -2.800074     -4.645279      6.529900
  C      -1.394789     -4.169812      7.006318
  C      -0.251127     -5.145672      6.907273
  C      -0.115586     -6.224167      7.794237
  C       0.926128     -7.143573      7.655098
  C       1.875761     -7.015321      6.634014
  C       3.007866     -7.999513      6.494612
  C       4.355799     -7.527013      7.013676
  C       5.498666     -8.294497      6.741089
  C       6.758296     -7.889459      7.180844
  C       6.898496     -6.702622      7.907770
  C       5.767403     -5.936443      8.192360
  C       4.506354     -6.346698      7.749350
  C       1.765177     -5.918449      5.767597
  C       0.723897     -5.002607      5.908327
  H      -4.228573     -1.902821     -0.048482
  H      -2.474506     -1.993337     -0.344379
  H      -3.207664     -0.464278      0.179137
  H      -3.795968     -1.343807      2.355086
  H      -1.529258     -0.356499      1.972375
  H      -1.732893     -1.378962      3.407758
  H      -0.778364     -3.631045      3.525022
  H       1.149146     -5.069067      2.915793
  H       3.498739     -4.250429      0.072394
  H       2.559228     -5.701653      0.416702
  H       3.987597     -3.007529      2.656153
  H       5.464767     -3.506851      4.586768
  H       6.101903     -5.863994      5.100199
  H       5.265308     -7.705644      3.653081
  H       3.794332     -7.199596      1.711798
  H       2.034594     -2.464653     -0.390705
  H       0.105752     -1.033086      0.219583
  H      -7.042154     -5.327061      6.087306
  H      -8.604596     -4.530459      5.764701
  H      -8.165053     -6.003456      4.875710
  H      -6.752494     -3.272739      4.715544
  H      -7.505709     -3.301214      2.323956
  H      -8.594637     -4.657148      2.694236
  H     -10.759536     -4.225495      3.659694
  H     -12.419695     -2.629403      4.568101
  H     -11.564405      0.971473      5.388689
  H     -12.835679      0.200299      4.439573
  H     -14.742459     -0.240448      5.703316
  H     -15.846941     -1.000754      7.795293
  H     -14.469011     -1.660885      9.765873
  H     -11.981258     -1.558151      9.619808
  H     -10.886218     -0.813464      7.520702
  H      -9.420291      0.453101      4.629596
  H      -7.753223     -1.150082      3.736676
  H      -4.427087     -5.953710      7.098479
  H      -2.827969     -6.692487      7.356351
  H      -3.406090     -5.437657      8.466853
  H      -3.441340     -3.761018      6.663759
  H      -1.144533     -3.270607      6.421249
  H      -1.511257     -3.846140      8.054755
  H      -0.831602     -6.347139      8.609311
  H       1.006842     -7.977495      8.357446
  H       3.132705     -8.264563      5.431291
  H       2.741441     -8.935964      7.012734
  H       5.396630     -9.217903      6.164650
  H       7.635486     -8.497360      6.950707
  H       7.883776     -6.378828      8.247451
  H       5.864338     -5.008674      8.759666
  H       3.629387     -5.734439      7.965111
  H       2.510611     -5.774253      4.980759
  H       0.661806     -4.153331      5.225126
  N      -4.383075     -2.435352      4.640403
  N      -3.775570     -1.522324      5.427236
  H      -4.180950     -0.585973      5.385629
  H      -2.745590     -1.501392      5.404323
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783936295091
  N      -3.262639     -3.323879      2.098544
  C      -2.901871     -4.274783      1.046921
  C      -2.638674     -5.653476      1.634350
  N      -3.651615     -5.997307      2.654724
  C      -4.946505     -6.410732      2.074526
  C      -6.069306     -6.137921      3.067976
  N      -5.893955     -4.810405      3.656517
  Mo     -4.075974     -4.045467      3.790171
  N      -2.886530     -4.969430      5.096812
  C      -2.223150     -6.196636      4.643332
  C      -3.129616     -6.942107      3.666982
  H      -1.988274     -6.871493      5.481394
  H      -1.251685     -5.973900      4.165248
  H      -3.990408     -7.345284      4.218767
  H      -2.601473     -7.785457      3.182216
  H      -7.031466     -6.221660      2.531669
  H      -6.085461     -6.923243      3.849900
  H      -5.106150     -5.796740      1.176726
  H      -4.927919     -7.473879      1.767181
  H      -1.982414     -3.967378      0.519575
  H      -3.695175     -4.335250      0.273491
  H      -1.663885     -5.638954      2.138783
  H      -2.601499     -6.423697      0.840737
  C      -3.249187     -1.555140      0.304226
  C      -3.047384     -1.908086      1.781842
  C      -1.669806     -1.395892      2.310276
  C      -0.484485     -2.230041      1.918812
  C      -0.163253     -3.376068      2.664673
  C       0.910610     -4.188441      2.313108
  C       1.719222     -3.877546      1.210547
  C       2.906315     -4.749733      0.861645
  C       3.798750     -5.064869      2.044579
  C       4.276817     -4.036352      2.870750
  C       5.104006     -4.318047      3.958075
  C       5.467301     -5.637320      4.244594
  C       4.993736     -6.668984      3.433181
  C       4.165201     -6.383050      2.343671
  C       1.407752     -2.731866      0.469051
  C       0.320139     -1.923625      0.814086
  C      -7.768648     -5.073590      5.292361
  C      -7.102044     -4.201847      4.225786
  C      -8.100622     -3.775994      3.115381
  C      -9.136537     -2.807811      3.618591
  C     -10.462082     -3.197394      3.859992
  C     -11.398433     -2.297273      4.367118
  C     -11.042368     -0.971064      4.649163
  C     -12.062582      0.003998      5.195831
  C     -12.726732     -0.461571      6.474377
  C     -14.120834     -0.531961      6.580734
  C     -14.730581     -0.955234      7.765513
  C     -13.949074     -1.315933      8.864047
  C     -12.555105     -1.252200      8.768536
  C     -11.951634     -0.831500      7.583981
  C      -9.719302     -0.579954      4.410575
  C      -8.782192     -1.481588      3.904088
  C      -3.396449     -5.759636      7.408277
  C      -2.804630     -4.651437      6.527942
  C      -1.400328     -4.174935      7.006340
  C      -0.256030     -5.150096      6.908068
  C      -0.119768     -6.227885      7.795741
  C       0.922882     -7.146382      7.657502
  C       1.872669     -7.017918      6.636607
  C       3.006257     -8.000523      6.498839
  C       4.352936     -7.523648      7.017610
  C       5.497890     -8.288914      6.747134
  C       6.756072     -7.880344      7.187619
  C       6.892816     -6.692060      7.913021
  C       5.759742     -5.928012      8.195083
  C       4.500024     -6.341863      7.751432
  C       1.761345     -5.921745      5.769392
  C       0.719134     -5.006840      5.909238
  H      -4.229996     -1.903589     -0.050510
  H      -2.475276     -1.990418     -0.343932
  H      -3.212232     -0.463266      0.179839
  H      -3.801035     -1.345185      2.354373
  H      -1.534796     -0.355112      1.972881
  H      -1.738869     -1.376673      3.408733
  H      -0.783865     -3.629006      3.526702
  H       1.145050     -5.066830      2.919043
  H       3.496302     -4.247767      0.077042
  H       2.556600     -5.698799      0.422056
  H       3.983942     -3.004594      2.662661
  H       5.461985     -3.505044      4.592689
  H       6.100453     -5.861564      5.103981
  H       5.263792     -7.703142      3.655792
  H       3.792475     -7.196004      1.715172
  H       2.033647     -2.460749     -0.385231
  H       0.103897     -1.029826      0.223376
  H      -7.045347     -5.328816      6.080372
  H      -8.609162     -4.536174      5.754451
  H      -8.164418     -6.008904      4.867428
  H      -6.755729     -3.276182      4.707854
  H      -7.507161     -3.305340      2.315934
  H      -8.597183     -4.660582      2.685886
  H     -10.763101     -4.226508      3.647392
  H     -12.422288     -2.629584      4.555906
  H     -11.565595      0.971912      5.373270
  H     -12.842506      0.190667      4.439574
  H     -14.736264     -0.251956      5.721998
  H     -15.819405     -1.005755      7.827426
  H     -14.421684     -1.648293      9.789941
  H     -11.935800     -1.534669      9.622133
  H     -10.862070     -0.796913      7.509888
  H      -9.419254      0.449331      4.624259
  H      -7.753249     -1.154616      3.731129
  H      -4.429821     -5.963902      7.092766
  H      -2.829391     -6.699374      7.352379
  H      -3.412012     -5.446844      8.463095
  H      -3.447067     -3.768157      6.662522
  H      -1.149975     -3.275372      6.421888
  H      -1.518372     -3.851841      8.054761
  H      -0.835860     -6.350860      8.610759
  H       1.004497     -7.979525      8.360666
  H       3.132900     -8.266442      5.435978
  H       2.741728     -8.936995      7.017801
  H       5.398475     -9.213208      6.171656
  H       7.634915     -8.486522      6.959231
  H       7.877028     -6.365458      8.253097
  H       5.853848     -4.999046      8.760906
  H       3.621551     -5.731063      7.965192
  H       2.507108     -5.777023      4.982944
  H       0.656542     -4.157858      5.225691
  N      -4.386852     -2.441342      4.641640
  N      -3.780312     -1.528586      5.429082
  H      -4.190142     -0.593978      5.393298
  H      -2.750490     -1.503361      5.403464
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783940586513
  N      -3.264912     -3.324984      2.099270
  C      -2.902076     -4.274180      1.046751
  C      -2.638771     -5.653579      1.632481
  N      -3.652258     -5.999446      2.651614
  C      -4.946507     -6.412679      2.069759
  C      -6.070431     -6.141041      3.062243
  N      -5.895874     -4.813930      3.652013
  Mo     -4.077924     -4.049715      3.789489
  N      -2.889030     -4.974727      5.096137
  C      -2.224973     -6.200890      4.640883
  C      -3.130570     -6.945386      3.662947
  H      -1.989977     -6.877090      5.477842
  H      -1.253438     -5.977020      4.163439
  H      -3.991617     -7.349700      4.213512
  H      -2.601656     -7.787849      3.177466
  H      -7.031896     -6.224320      2.524578
  H      -6.087506     -6.927041      3.843432
  H      -5.105286     -5.797909      1.172342
  H      -4.927285     -7.475553      1.761532
  H      -1.982006     -3.965326      0.521331
  H      -3.694152     -4.333957      0.272028
  H      -1.664282     -5.639610      2.137536
  H      -2.600716     -6.422482      0.837616
  C      -3.253611     -1.554404      0.306769
  C      -3.051651     -1.908615      1.784078
  C      -1.674727     -1.394805      2.313111
  C      -0.488502     -2.227676      1.921820
  C      -0.166292     -3.373569      2.667592
  C       0.908161     -4.185012      2.315804
  C       1.716398     -3.873301      1.213205
  C       2.904146     -4.744483      0.864169
  C       3.796682     -5.059609      2.046953
  C       4.272946     -4.031591      2.874758
  C       5.100374     -4.313733      3.961780
  C       5.465732     -5.632876      4.246368
  C       4.993903     -6.664060      3.433316
  C       4.165141     -6.377681      2.344140
  C       1.404046     -2.727748      0.471921
  C       0.315869     -1.920365      0.817160
  C      -7.771586     -5.077588      5.286525
  C      -7.104552     -4.205774      4.220368
  C      -8.102538     -3.780203      3.109291
  C      -9.138200     -2.811288      3.611480
  C     -10.464820     -3.199473      3.849243
  C     -11.401331     -2.298689      4.354874
  C     -11.044347     -0.973227      4.639083
  C     -12.064301      0.001875      5.186026
  C     -12.716113     -0.457587      6.473259
  C     -14.109002     -0.533926      6.590993
  C     -14.707466     -0.951643      7.783455
  C     -13.915701     -1.300639      8.878423
  C     -12.522848     -1.230890      8.771565
  C     -11.930611     -0.815835      7.579349
  C      -9.720211     -0.583466      4.404127
  C      -8.782928     -1.485763      3.899091
  C      -3.399130     -5.769334      7.406097
  C      -2.808051     -4.659142      6.527828
  C      -1.404247     -4.182339      7.007632
  C      -0.259195     -5.156553      6.908736
  C      -0.122018     -6.234756      7.795747
  C       0.921807     -7.151931      7.657346
  C       1.872036     -7.021489      6.637134
  C       3.007660     -8.001865      6.500039
  C       4.352763     -7.521661      7.020111
  C       5.499940     -8.284439      6.751983
  C       6.756430     -7.872652      7.194230
  C       6.889265     -6.683593      7.919153
  C       5.754027     -5.922014      8.198892
  C       4.495973     -6.339019      7.753362
  C       1.759620     -5.925076      5.770365
  C       0.716104     -5.011656      5.910246
  H      -4.233658     -1.904163     -0.048789
  H      -2.478642     -1.987612     -0.341518
  H      -3.218545     -0.462323      0.183673
  H      -3.806136     -1.347291      2.357038
  H      -1.540882     -0.353892      1.975678
  H      -1.744210     -1.375489      3.411527
  H      -0.786933     -3.626923      3.529500
  H       1.143482     -5.063262      2.921587
  H       3.493903     -4.242015      0.079707
  H       2.554975     -5.693618      0.424288
  H       3.978401     -2.999985      2.668292
  H       5.457112     -3.501297      4.597823
  H       6.099185     -5.857164      5.105530
  H       5.265344     -7.698196      3.654304
  H       3.793713     -7.190181      1.714284
  H       2.029738     -2.455986     -0.382306
  H       0.098968     -1.026599      0.226644
  H      -7.049412     -5.330390      6.076349
  H      -8.614264     -4.541464      5.746195
  H      -8.164338     -6.014281      4.861828
  H      -6.758704     -3.279950      4.702511
  H      -7.508383     -3.310429      2.309811
  H      -8.599374     -4.664780      2.680089
  H     -10.766620     -4.227961      3.634733
  H     -12.426127     -2.629882      4.540615
  H     -11.569866      0.972975      5.352700
  H     -12.851036      0.179587      4.434783
  H     -14.732424     -0.263037      5.735111
  H     -15.795515     -1.006968      7.854196
  H     -14.379457     -1.628616      9.810338
  H     -11.895550     -1.504239      9.622294
  H     -10.841814     -0.776638      7.496698
  H      -9.419521      0.445353      4.619119
  H      -7.753292     -1.159692      3.728564
  H      -4.431998     -5.974540      7.089550
  H      -2.830711     -6.708196      7.349389
  H      -3.415896     -5.457974      8.461320
  H      -3.451160     -3.776565      6.663642
  H      -1.154210     -3.281875      6.424466
  H      -1.523147     -3.860687      8.056391
  H      -0.838251     -6.359030      8.610443
  H       1.004265     -7.985348      8.360078
  H       3.135822     -8.267277      5.437206
  H       2.744930     -8.938982      7.018707
  H       5.403592     -9.209176      6.176682
  H       7.637099     -8.476825      6.967557
  H       7.872153     -6.354783      8.260936
  H       5.844989     -4.992466      8.764275
  H       3.615834     -5.730026      7.965402
  H       2.505707     -5.778761      4.984505
  H       0.652576     -4.162418      5.227089
  N      -4.390187     -2.448257      4.645805
  N      -3.784243     -1.535723      5.433443
  H      -4.198515     -0.602900      5.403876
  H      -2.754629     -1.506208      5.404700
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783942711882
  N      -3.266208     -3.325164      2.099142
  C      -2.901159     -4.273200      1.046316
  C      -2.637722     -5.652908      1.631303
  N      -3.652064     -6.000172      2.649089
  C      -4.945480     -6.413637      2.065582
  C      -6.070599     -6.143282      3.057105
  N      -5.897232     -4.816483      3.647930
  Mo     -4.079705     -4.051865      3.788184
  N      -2.891595     -4.977212      5.095414
  C      -2.226633     -6.202713      4.639625
  C      -3.130924     -6.946750      3.660117
  H      -1.992181     -6.879629      5.476157
  H      -1.254742     -5.978011      4.163281
  H      -3.992346     -7.352008      4.209400
  H      -2.601042     -7.788510      3.174462
  H      -7.031337     -6.226594      2.518117
  H      -6.088320     -6.929865      3.837660
  H      -5.103694     -5.798397      1.168395
  H      -4.925351     -7.476318      1.756723
  H      -1.980442     -3.963222      0.522714
  H      -3.691914     -4.332859      0.270252
  H      -1.663775     -5.638797      2.137416
  H      -2.598360     -6.421122      0.835825
  C      -3.255863     -1.553573      0.307738
  C      -3.054216     -1.908416      1.784927
  C      -1.678032     -1.393378      2.314954
  C      -0.490958     -2.225167      1.924095
  C      -0.167754     -3.370578      2.670216
  C       0.907102     -4.181395      2.318363
  C       1.714804     -3.869516      1.215416
  C       2.902894     -4.740258      0.866464
  C       3.795103     -5.055625      2.049420
  C       4.269670     -4.027840      2.878529
  C       5.096538     -4.310135      3.965922
  C       5.463112     -5.629160      4.249584
  C       4.993045     -6.660053      3.435132
  C       4.164839     -6.373542      2.345587
  C       1.401594     -2.724391      0.473891
  C       0.312984     -1.917597      0.819179
  C      -7.774207     -5.081050      5.280741
  C      -7.106754     -4.208954      4.215096
  C      -8.104305     -3.784205      3.103332
  C      -9.140455     -2.815316      3.604506
  C     -10.467749     -3.203179      3.838861
  C     -11.405075     -2.302491      4.343141
  C     -11.048255     -0.977470      4.629326
  C     -12.068712     -0.003277      5.176700
  C     -12.707285     -0.456624      6.472882
  C     -14.098774     -0.538262      6.603096
  C     -14.685140     -0.950302      7.803495
  C     -13.882497     -1.288147      8.894032
  C     -12.490948     -1.213027      8.774737
  C     -11.910750     -0.803709      7.574618
  C      -9.723438     -0.587924      4.397615
  C      -8.785295     -1.490141      3.894023
  C      -3.402491     -5.773716      7.404573
  C      -2.811376     -4.662713      6.527349
  C      -1.407803     -4.186000      7.008046
  C      -0.262360     -5.159747      6.909155
  C      -0.125371     -6.238544      7.795466
  C       0.919090     -7.155050      7.657291
  C       1.870306     -7.023151      6.638189
  C       3.006917     -8.002575      6.501636
  C       4.351376     -7.521613      7.022655
  C       5.499557     -8.282820      6.754641
  C       6.755366     -7.869898      7.197794
  C       6.886488     -6.681257      7.923659
  C       5.750247     -5.921232      8.203527
  C       4.492925     -6.339278      7.756928
  C       1.757891     -5.926326      5.771945
  C       0.713627     -5.013701      5.911510
  H      -4.235411     -1.904054     -0.048490
  H      -2.480196     -1.985705     -0.340435
  H      -3.221802     -0.461380      0.185333
  H      -3.809506     -1.348175      2.357874
  H      -1.544929     -0.352246      1.977932
  H      -1.748319     -1.374492      3.413324
  H      -0.788095     -3.624038      3.532318
  H       1.143140     -5.059375      2.924260
  H       3.492789     -4.237437      0.082308
  H       2.554141     -5.689288      0.426026
  H       3.974179     -2.996357      2.672827
  H       5.452000     -3.497935      4.602978
  H       6.096065     -5.853535      5.109074
  H       5.265513     -7.694120      3.655161
  H       3.794894     -7.185808      1.714549
  H       2.026882     -2.452552     -0.380609
  H       0.095355     -1.024138      0.228471
  H      -7.053308     -5.331429      6.072494
  H      -8.619159     -4.546298      5.737859
  H      -8.163862     -6.019078      4.856143
  H      -6.761660     -3.282924      4.697411
  H      -7.510059     -3.315012      2.303558
  H      -8.600953     -4.669141      2.674631
  H     -10.769379     -4.231359      3.622644
  H     -12.430452     -2.633458      4.526153
  H     -11.578043      0.971594      5.331998
  H     -12.862682      0.164343      4.430864
  H     -14.730667     -0.276151      5.750706
  H     -15.772291     -1.009928      7.883937
  H     -14.336795     -1.611675      9.832141
  H     -11.855175     -1.477720      9.621903
  H     -10.822876     -0.760387      7.482432
  H      -9.423011      0.440712      4.613824
  H      -7.755226     -1.164207      3.725864
  H      -4.435182     -5.978960      7.087481
  H      -2.833766     -6.712364      7.347460
  H      -3.419730     -5.463064      8.460000
  H      -3.454664     -3.780344      6.663603
  H      -1.157792     -3.285082      6.425580
  H      -1.527254     -3.865026      8.056954
  H      -0.842273     -6.363866      8.609407
  H       1.001290     -7.989085      8.359313
  H       3.135228     -8.268122      5.438818
  H       2.744646     -8.939744      7.020471
  H       5.404615     -9.207241      6.178593
  H       7.636890     -8.472800      6.971062
  H       7.868814     -6.351896      8.266541
  H       5.839843     -4.992047      8.769719
  H       3.612035     -5.731462      7.969181
  H       2.504570     -5.779018      4.986828
  H       0.649892     -4.164222      5.228679
  N      -4.393810     -2.452021      4.647096
  N      -3.789160     -1.539240      5.435016
  H      -4.206369     -0.607662      5.408863
  H      -2.759673     -1.506938      5.405580
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783944694462
  N      -3.267017     -3.324824      2.101343
  C      -2.900570     -4.271965      1.048170
  C      -2.636659     -5.651869      1.632581
  N      -3.651443     -6.000203      2.649577
  C      -4.944377     -6.413848      2.065184
  C      -6.070010     -6.144578      3.056478
  N      -5.897360     -4.818025      3.648049
  Mo     -4.080189     -4.053005      3.789804
  N      -2.892415     -4.978811      5.097058
  C      -2.226887     -6.203817      4.640669
  C      -3.130454     -6.947369      3.660159
  H      -1.992816     -6.881283      5.476861
  H      -1.254808     -5.978448      4.165040
  H      -3.992001     -7.353311      4.208730
  H      -2.600093     -7.788593      3.174115
  H      -7.030480     -6.228089      2.517053
  H      -6.087677     -6.931617      3.836567
  H      -5.102582     -5.798157      1.168313
  H      -4.923643     -7.476334      1.755678
  H      -1.979682     -3.961076      0.525438
  H      -3.690705     -4.331734      0.271492
  H      -1.663068     -5.637347      2.139373
  H      -2.596344     -6.419666      0.836749
  C      -3.258838     -1.552325      0.310933
  C      -3.056062     -1.907770      1.787811
  C      -1.680046     -1.391982      2.317588
  C      -0.492560     -2.222914      1.926205
  C      -0.167843     -3.367782      2.672484
  C       0.907132     -4.178066      2.319814
  C       1.713523     -3.866113      1.215920
  C       2.901708     -4.736406      0.866158
  C       3.793958     -5.052744      2.048839
  C       4.268179     -4.025364      2.878720
  C       5.094608     -4.308164      3.966300
  C       5.461181     -5.627333      4.249371
  C       4.991626     -6.657727      3.434010
  C       4.163785     -6.370738      2.344305
  C       1.398875     -2.721485      0.474278
  C       0.310076     -1.915270      0.820347
  C      -7.775224     -5.082661      5.279848
  C      -7.107481     -4.210732      4.214173
  C      -8.104781     -3.787336      3.101778
  C      -9.141713     -2.818520      3.601564
  C     -10.469636     -3.206262      3.832391
  C     -11.408155     -2.305558      4.334398
  C     -11.051921     -0.980661      4.621747
  C     -12.073739     -0.006996      5.167303
  C     -12.705566     -0.455510      6.468612
  C     -14.096298     -0.540418      6.604848
  C     -14.676654     -0.947884      7.809698
  C     -13.868701     -1.277758      8.898744
  C     -12.477866     -1.199315      8.773477
  C     -11.903628     -0.794617      7.568912
  C      -9.726408     -0.591230      4.393662
  C      -8.787045     -1.493461      3.892378
  C      -3.402968     -5.776391      7.405877
  C      -2.811916     -4.664984      6.529091
  C      -1.408219     -4.188526      7.009734
  C      -0.262503     -5.161917      6.910466
  C      -0.125441     -6.241149      7.796244
  C       0.919362     -7.157244      7.657932
  C       1.870876     -7.024481      6.639229
  C       3.007652     -8.003802      6.502265
  C       4.352430     -7.523354      7.022567
  C       5.500636     -8.283670      6.752555
  C       6.756703     -7.870939      7.195257
  C       6.888008     -6.683352      7.922692
  C       5.751702     -5.924141      8.204716
  C       4.494213     -6.341986      7.758543
  C       1.758312     -5.927309      5.773441
  C       0.713689     -5.015100      5.913155
  H      -4.238500     -1.903009     -0.044786
  H      -2.483496     -1.983920     -0.337989
  H      -3.225270     -0.460056      0.189018
  H      -3.811458     -1.348428      2.361491
  H      -1.547625     -0.350614      1.981054
  H      -1.750081     -1.373733      3.415988
  H      -0.787132     -3.621476      3.535299
  H       1.144235     -5.055707      2.925770
  H       3.491582     -4.232675      0.082546
  H       2.553227     -5.684993      0.424536
  H       3.972702     -2.993795      2.673459
  H       5.449657     -3.496211      4.603901
  H       6.093630     -5.852267      5.109075
  H       5.264303     -7.691862      3.653430
  H       3.794147     -7.182727      1.712733
  H       2.023103     -2.449659     -0.381002
  H       0.091253     -1.022181      0.229525
  H      -7.055043     -5.331741      6.072652
  H      -8.621242     -4.548325      5.735499
  H      -8.163542     -6.021361      4.855518
  H      -6.762962     -3.284389      4.696304
  H      -7.510854     -3.318894      2.301313
  H      -8.601112     -4.672930      2.674035
  H     -10.770724     -4.234338      3.614928
  H     -12.434107     -2.636374      4.514500
  H     -11.586304      0.970634      5.315133
  H     -12.871430      0.152996      4.423823
  H     -14.732332     -0.284637      5.753623
  H     -15.763299     -1.010180      7.894810
  H     -14.318322     -1.597712      9.840327
  H     -11.837946     -1.457848      9.619422
  H     -10.816255     -0.748683      7.472168
  H      -9.426619      0.437443      4.610578
  H      -7.756573     -1.167553      3.726713
  H      -4.435849     -5.981069      7.089039
  H      -2.834598     -6.715206      7.347913
  H      -3.419673     -5.466402      8.461509
  H      -3.455059     -3.782610      6.665873
  H      -1.158523     -3.287261      6.427676
  H      -1.527521     -3.868046      8.058821
  H      -0.842567     -6.367190      8.609876
  H       1.001454     -7.991775      8.359378
  H       3.134528     -8.270063      5.439447
  H       2.745456     -8.940606      7.021889
  H       5.405607     -9.207377      6.175374
  H       7.638277     -8.473151      6.966904
  H       7.870517     -6.354258      8.265319
  H       5.841465     -4.995772      8.772220
  H       3.613250     -5.734881      7.972538
  H       2.505057     -5.779523      4.988484
  H       0.649705     -4.165422      5.230603
  N      -4.395117     -2.454455      4.651044
  N      -3.790384     -1.541256      5.438177
  H      -4.210265     -0.610811      5.415420
  H      -2.761069     -1.506243      5.406143
126
Coordinates from ORCA-job /scratch/magstr/orcajob__5655520-N599/orca E -6512.783945251832
  N      -3.267368     -3.324449      2.101892
  C      -2.899802     -4.271391      1.048928
  C      -2.635401     -5.651128      1.633558
  N      -3.650645     -5.999895      2.649956
  C      -4.943066     -6.414093      2.064883
  C      -6.069200     -6.145533      3.055832
  N      -5.897440     -4.818968      3.647605
  Mo     -4.080812     -4.052949      3.790094
  N      -2.893594     -4.978552      5.097971
  C      -2.227207     -6.203242      4.641902
  C      -3.129815     -6.946991      3.660699
  H      -1.993636     -6.880688      5.478249
  H      -1.254849     -5.977412      4.167076
  H      -3.991495     -7.353412      4.208701
  H      -2.598834     -7.787889      3.174781
  H      -7.029456     -6.229616      2.516150
  H      -6.086607     -6.932675      3.835832
  H      -5.101316     -5.798345      1.168060
  H      -4.921673     -7.476516      1.755187
  H      -1.978871     -3.959980      0.526601
  H      -3.689548     -4.331704      0.271896
  H      -1.662169     -5.635875      2.141010
  H      -2.594123     -6.419017      0.837874
  C      -3.260261     -1.552093      0.311411
  C      -3.057025     -1.907278      1.788270
  C      -1.681221     -1.390916      2.317911
  C      -0.493377     -2.221453      1.926742
  C      -0.167890     -3.365642      2.673649
  C       0.907397     -4.175621      2.321196
  C       1.713323     -3.864027      1.216857
  C       2.901680     -4.734187      0.867263
  C       3.793653     -5.050544      2.050184
  C       4.267642     -4.022915      2.879932
  C       5.093682     -4.305335      3.967899
  C       5.460113     -5.624428      4.251517
  C       4.990819     -6.655028      3.436282
  C       4.163377     -6.368422      2.346145
  C       1.397901     -2.720038      0.474560
  C       0.308789     -1.914156      0.820434
  C      -7.776606     -5.084024      5.277861
  C      -7.108246     -4.211973      4.212601
  C      -8.104932     -3.789344      3.099464
  C      -9.142701     -2.820829      3.598212
  C     -10.470855     -3.208903      3.827111
  C     -11.410202     -2.308506      4.328099
  C     -11.054571     -0.983631      4.616316
  C     -12.077260     -0.010941      5.161773
  C     -12.702898     -0.456533      6.467184
  C     -14.092947     -0.543147      6.609299
  C     -14.667791     -0.947849      7.817704
  C     -13.854947     -1.273221      8.904457
  C     -12.464758     -1.193046      8.773331
  C     -11.896007     -0.791100      7.565240
  C      -9.728865     -0.593835      4.390003
  C      -8.788653     -1.495766      3.889783
  C      -3.404357     -5.775424      7.406927
  C      -2.813046     -4.664325      6.529888
  C      -1.409315     -4.187916      7.010367
  C      -0.263596     -5.161343      6.911451
  C      -0.127161     -6.240884      7.796956
  C       0.917442     -7.157212      7.658751
  C       1.869366     -7.024418      6.640425
  C       3.005470     -8.004560      6.503095
  C       4.351028     -7.525507      7.022303
  C       5.498619     -8.285606      6.749358
  C       6.755436     -7.874113      7.191203
  C       6.888058     -6.687996      7.920688
  C       5.752312     -5.928951      8.205702
  C       4.494157     -6.345564      7.760408
  C       1.757503     -5.926864      5.775027
  C       0.713083     -5.014413      5.914653
  H      -4.240045     -1.902885     -0.043867
  H      -2.485181     -1.983829     -0.337728
  H      -3.226749     -0.459849      0.189239
  H      -3.812579     -1.348257      2.362046
  H      -1.549122     -0.349490      1.981440
  H      -1.751288     -1.372816      3.416314
  H      -0.786606     -3.619222      3.536903
  H       1.145026     -5.052787      2.927626
  H       3.491723     -4.230217      0.083919
  H       2.553532     -5.682708      0.425243
  H       3.972358     -2.991391      2.674176
  H       5.448457     -3.493060      4.605240
  H       6.092141     -5.849288      5.111539
  H       5.263540     -7.689069      3.656103
  H       3.794036     -7.180665      1.714725
  H       2.021744     -2.448469     -0.381081
  H       0.089327     -1.021554      0.229116
  H      -7.057061     -5.332858      6.071306
  H      -8.623147     -4.549813      5.732694
  H      -8.164391     -6.022816      4.853250
  H      -6.764399     -3.285503      4.694973
  H      -7.511005     -3.321033      2.298919
  H      -8.600754     -4.675332      2.671921
  H     -10.771320     -4.237011      3.608941
  H     -12.436332     -2.639545      4.506792
  H     -11.592528      0.968844      5.304056
  H     -12.878370      0.143355      4.420806
  H     -14.732809     -0.290958      5.759875
  H     -15.753989     -1.011547      7.907400
  H     -14.300280     -1.591049      9.848793
  H     -11.821024     -1.448119      9.617428
  H     -10.809111     -0.743840      7.463926
  H      -9.429693      0.434894      4.607501
  H      -7.758027     -1.169649      3.725518
  H      -4.437481     -5.979458      7.090473
  H      -2.836618     -6.714600      7.348657
  H      -3.420449     -5.465487      8.462585
  H      -3.456048     -3.781810      6.666423
  H      -1.159624     -3.286788      6.428090
  H      -1.528544     -3.867153      8.059387
  H      -0.844669     -6.367074      8.610223
  H       0.998938     -7.992072      8.359878
  H       3.130855     -8.271715      5.440332
  H       2.742609     -8.940769      7.023524
  H       5.402608     -9.208254      6.170649
  H       7.636509     -8.476186      6.960572
  H       7.871131     -6.359790      8.262547
  H       5.843163     -5.001707      8.774865
  H       3.613613     -5.738662      7.976697
  H       2.504479     -5.779133      4.990288
  H       0.649589     -4.164469      5.232400
  N      -4.396716     -2.454686      4.651603
  N      -3.792072     -1.540848      5.438030
  H      -4.212919     -0.610834      5.415796
  H      -2.762826     -1.504816      5.405197
