127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.119810755081
  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      -4.701724     -1.525914      5.730481
  H      -5.114404     -0.823247      5.132458
  H      -3.842854     -1.169326      6.126540
  H      -5.346032     -1.755982      6.474532
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.152831111077
  N      -3.493552     -3.519998      2.166300
  C      -3.046041     -4.374215      1.069480
  C      -2.679828     -5.754351      1.603626
  N      -3.634402     -6.160349      2.655773
  C      -4.918454     -6.621141      2.081400
  C      -6.033188     -6.443277      3.107937
  N      -5.875120     -5.145818      3.759984
  Mo     -4.053522     -4.429602      3.821092
  N      -2.800202     -5.274544      5.092785
  C      -2.121126     -6.457643      4.564563
  C      -3.046424     -7.160232      3.571522
  H      -1.853548     -7.177692      5.350994
  H      -1.174299     -6.186905      4.064227
  H      -3.869697     -7.613821      4.138334
  H      -2.518436     -7.951528      3.013156
  H      -6.996270     -6.528593      2.579149
  H      -6.007126     -7.268118      3.846511
  H      -5.143446     -5.975022      1.223100
  H      -4.848254     -7.664848      1.732254
  H      -2.155190     -3.971387      0.563619
  H      -3.833026     -4.466168      0.294207
  H      -1.686051     -5.687963      2.063645
  H      -2.641515     -6.498023      0.790048
  C      -3.588705     -1.653919      0.479318
  C      -3.387724     -2.087523      1.938954
  C      -2.054911     -1.488911      2.517100
  C      -0.820840     -2.208584      2.055895
  C      -0.397264     -3.361263      2.728453
  C       0.706445     -4.081364      2.281522
  C       1.434564     -3.662975      1.166877
  C       2.657093     -4.423877      0.703454
  C       3.923725     -3.637171      0.971258
  C       4.705710     -3.146774     -0.076615
  C       5.856778     -2.403168      0.180487
  C       6.239391     -2.139268      1.492962
  C       5.465187     -2.624130      2.546758
  C       4.316952     -3.365571      2.286503
  C       1.029256     -2.497197      0.509109
  C      -0.082109     -1.782616      0.945419
  C      -7.923919     -5.436575      5.165559
  C      -7.101121     -4.536085      4.230523
  C      -7.981689     -4.003245      3.053900
  C      -8.910011     -2.917676      3.514593
  C     -10.248862     -3.177641      3.826687
  C     -11.082504     -2.170800      4.301597
  C     -10.606227     -0.868246      4.481021
  C     -11.523812      0.214810      5.009188
  C     -12.068955     -0.134363      6.377599
  C     -13.431281     -0.367255      6.577515
  C     -13.919119     -0.707425      7.838739
  C     -13.047040     -0.820037      8.918225
  C     -11.684433     -0.590496      8.729347
  C     -11.201249     -0.251769      7.469220
  C      -9.271053     -0.603801      4.166823
  C      -8.437720     -1.612636      3.689947
  C      -3.262726     -6.134974      7.385159
  C      -2.652807     -5.020858      6.514488
  C      -1.207158     -4.626073      6.972346
  C      -0.142750     -5.690248      6.959734
  C      -0.052739     -6.654859      7.972221
  C       0.931901     -7.636565      7.942607
  C       1.873235     -7.681617      6.909049
  C       2.953819     -8.742058      6.902722
  C       3.905829     -8.561116      8.066638
  C       3.974900     -9.498123      9.099920
  C       4.840836     -9.309501     10.176399
  C       5.649405     -8.177364     10.232537
  C       5.587077     -7.235097      9.206257
  C       4.721381     -7.426082      8.134047
  C       1.810547     -6.698701      5.919211
  C       0.822557     -5.718742      5.949406
  H      -4.506446     -2.094858      0.071016
  H      -2.746030     -1.950709     -0.155099
  H      -3.683763     -0.563667      0.435748
  H      -4.194138     -1.613855      2.521503
  H      -2.011966     -0.427806      2.238100
  H      -2.119164     -1.566904      3.611616
  H      -0.964060     -3.698861      3.597171
  H       1.013547     -4.988132      2.804467
  H       2.578266     -4.631400     -0.372249
  H       2.702012     -5.385925      1.232895
  H       4.413788     -3.350781     -1.107332
  H       6.456719     -2.029323     -0.648522
  H       7.138507     -1.558923      1.695385
  H       5.758891     -2.422671      3.576458
  H       3.711635     -3.737157      3.114047
  H       1.593793     -2.146682     -0.355244
  H      -0.382799     -0.879097      0.414193
  H      -7.291090     -5.807697      5.981679
  H      -8.752783     -4.864845      5.596508
  H      -8.339823     -6.298016      4.628947
  H      -6.795552     -3.652000      4.808661
  H      -7.292176     -3.611031      2.292412
  H      -8.554990     -4.830441      2.614419
  H     -10.644858     -4.184551      3.691734
  H     -12.121816     -2.397045      4.540378
  H     -10.969773      1.162086      5.065225
  H     -12.360703      0.356505      4.311166
  H     -14.120984     -0.279581      5.737457
  H     -14.985045     -0.884697      7.977583
  H     -13.426823     -1.084892      9.904037
  H     -10.996216     -0.676613      9.569756
  H     -10.134548     -0.077612      7.324099
  H      -8.880630      0.407215      4.290171
  H      -7.400588     -1.386356      3.433929
  H      -4.289095     -6.328070      7.048099
  H      -2.694018     -7.068652      7.317221
  H      -3.290191     -5.824568      8.435845
  H      -3.250723     -4.116788      6.706977
  H      -0.887148     -3.796689      6.325646
  H      -1.309001     -4.237784      7.995930
  H      -0.755436     -6.630445      8.804461
  H       0.981456     -8.375483      8.742750
  H       3.513682     -8.682591      5.959218
  H       2.492913     -9.737594      6.961568
  H       3.347160    -10.389079      9.061816
  H       4.883721    -10.050958     10.973549
  H       6.327494     -8.029133     11.071828
  H       6.217186     -6.347020      9.243035
  H       4.672558     -6.684471      7.336172
  H       2.549897     -6.696267      5.117173
  H       0.800682     -4.950438      5.177026
  N      -4.469682     -2.763239      4.934951
  N      -4.755051     -1.622488      5.696675
  H      -5.171556     -0.893602      5.097201
  H      -3.896320     -1.241049      6.126456
  H      -5.425059     -1.847982      6.449188
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.167112606347
  N      -3.488329     -3.510799      2.180633
  C      -3.029222     -4.375754      1.069716
  C      -2.666040     -5.756770      1.603983
  N      -3.641381     -6.164082      2.667870
  C      -4.941560     -6.635345      2.077811
  C      -6.060188     -6.456580      3.103784
  N      -5.900141     -5.141176      3.768164
  Mo     -4.078011     -4.392478      3.859348
  N      -2.817094     -5.275837      5.121806
  C      -2.122517     -6.475963      4.590782
  C      -3.045246     -7.182436      3.595189
  H      -1.857919     -7.194867      5.380439
  H      -1.171760     -6.201424      4.100130
  H      -3.872703     -7.639807      4.156656
  H      -2.518492     -7.971877      3.032319
  H      -7.023055     -6.540291      2.572256
  H      -6.039953     -7.279669      3.843829
  H      -5.160017     -5.989517      1.215048
  H      -4.864869     -7.678608      1.727835
  H      -2.134447     -3.972803      0.569966
  H      -3.812212     -4.460599      0.290749
  H      -1.673111     -5.695438      2.071550
  H      -2.625715     -6.504675      0.793983
  C      -3.566907     -1.652047      0.474853
  C      -3.370756     -2.062408      1.940057
  C      -2.037216     -1.474038      2.521220
  C      -0.797815     -2.203598      2.073131
  C      -0.372095     -3.356793      2.754236
  C       0.735044     -4.084766      2.310371
  C       1.468782     -3.674609      1.190253
  C       2.691483     -4.445814      0.736197
  C       3.974520     -3.676637      0.996010
  C       4.765017     -3.207938     -0.062044
  C       5.934357     -2.478752      0.185512
  C       6.326929     -2.208157      1.499162
  C       5.544189     -2.671813      2.563750
  C       4.378154     -3.398269      2.312452
  C       1.063723     -2.506934      0.524443
  C      -0.051697     -1.785808      0.957240
  C      -7.962265     -5.438271      5.164907
  C      -7.145407     -4.527408      4.238016
  C      -8.014187     -3.989340      3.058023
  C      -8.949724     -2.903479      3.516518
  C     -10.296116     -3.164659      3.818014
  C     -11.136953     -2.156274      4.292433
  C     -10.662365     -0.848743      4.481860
  C     -11.584621      0.235723      5.006963
  C     -12.151934     -0.102309      6.372849
  C     -13.523549     -0.325702      6.554097
  C     -14.036134     -0.656455      7.814449
  C     -13.179204     -0.768741      8.912504
  C     -11.806727     -0.548191      8.742811
  C     -11.299876     -0.219340      7.483616
  C      -9.319756     -0.582938      4.177744
  C      -8.478216     -1.594043      3.701842
  C      -3.284496     -6.160607      7.413815
  C      -2.672702     -5.034136      6.564898
  C      -1.230230     -4.638747      7.016245
  C      -0.149399     -5.690815      6.983943
  C      -0.036658     -6.675850      7.981893
  C       0.967774     -7.644053      7.927937
  C       1.906832     -7.656619      6.883306
  C       3.008587     -8.698345      6.848584
  C       3.979435     -8.534065      8.003970
  C       4.076896     -9.499465      9.015411
  C       4.961163     -9.327559     10.087386
  C       5.760292     -8.183385     10.160382
  C       5.670003     -7.212396      9.155382
  C       4.786111     -7.387253      8.088582
  C       1.819199     -6.654049      5.908071
  C       0.811804     -5.687044      5.963570
  H      -4.489683     -2.091302      0.065709
  H      -2.723450     -1.962483     -0.159163
  H      -3.653778     -0.558077      0.416559
  H      -4.175721     -1.576855      2.513898
  H      -1.987409     -0.412429      2.232414
  H      -2.110161     -1.539646      3.618850
  H      -0.937053     -3.692793      3.628422
  H       1.042203     -4.992014      2.840098
  H       2.612935     -4.663177     -0.340467
  H       2.722569     -5.407158      1.273858
  H       4.464520     -3.418278     -1.093181
  H       6.540077     -2.122182     -0.651712
  H       7.239617     -1.639732      1.694458
  H       5.845271     -2.465483      3.594316
  H       3.766795     -3.752637      3.148786
  H       1.631675     -2.159639     -0.343840
  H      -0.351292     -0.881835      0.418226
  H      -7.330809     -5.811920      5.986204
  H      -8.800321     -4.873375      5.596908
  H      -8.373696     -6.303743      4.622556
  H      -6.844995     -3.643909      4.820645
  H      -7.319640     -3.590986      2.300762
  H      -8.583960     -4.817066      2.606597
  H     -10.691720     -4.174856      3.674910
  H     -12.181571     -2.385518      4.522906
  H     -11.026458      1.183867      5.064990
  H     -12.416063      0.381501      4.298949
  H     -14.200629     -0.237633      5.698896
  H     -15.108974     -0.826129      7.937393
  H     -13.577561     -1.025761      9.897136
  H     -11.130047     -0.633436      9.597497
  H     -10.225585     -0.052477      7.354432
  H      -8.931163      0.432215      4.308049
  H      -7.435129     -1.364763      3.453217
  H      -4.314238     -6.351787      7.074561
  H      -2.714819     -7.097846      7.334788
  H      -3.312951     -5.866964      8.473526
  H      -3.270079     -4.132801      6.769296
  H      -0.919109     -3.795498      6.378324
  H      -1.333954     -4.261468      8.047351
  H      -0.736730     -6.677649      8.822230
  H       1.035538     -8.397878      8.718117
  H       3.555054     -8.610381      5.896172
  H       2.564487     -9.705428      6.890942
  H       3.456473    -10.399568      8.962663
  H       5.025444    -10.091498     10.866738
  H       6.452350     -8.048014     10.995280
  H       6.292447     -6.314970      9.204782
  H       4.716069     -6.622808      7.308287
  H       2.555331     -6.625313      5.098335
  H       0.771690     -4.902068      5.203188
  N      -4.488507     -2.804677      4.918569
  N      -4.784492     -1.661434      5.680065
  H      -5.203351     -0.923285      5.078749
  H      -3.934298     -1.256007      6.129833
  H      -5.467445     -1.874698      6.437696
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.174396952480
  N      -3.494411     -3.549779      2.213158
  C      -3.028487     -4.408661      1.106825
  C      -2.684204     -5.785735      1.638920
  N      -3.681971     -6.190362      2.678578
  C      -4.976231     -6.643904      2.067184
  C      -6.098224     -6.471909      3.080963
  N      -5.939943     -5.165871      3.755474
  Mo     -4.126254     -4.407611      3.889544
  N      -2.883778     -5.336513      5.136928
  C      -2.183978     -6.522713      4.595597
  C      -3.103571     -7.218113      3.601602
  H      -1.926183     -7.244189      5.384574
  H      -1.230565     -6.239068      4.118835
  H      -3.940117     -7.676631      4.148193
  H      -2.581107     -8.001637      3.027894
  H      -7.058135     -6.540831      2.542845
  H      -6.091625     -7.297015      3.816645
  H      -5.171964     -5.989569      1.205574
  H      -4.894508     -7.683436      1.709759
  H      -2.123604     -4.004753      0.627398
  H      -3.801386     -4.476796      0.318568
  H      -1.702803     -5.742146      2.130300
  H      -2.638959     -6.534346      0.830762
  C      -3.540869     -1.681839      0.524504
  C      -3.364736     -2.097188      1.987974
  C      -2.036686     -1.541682      2.599392
  C      -0.792432     -2.273699      2.167514
  C      -0.381731     -3.434501      2.845206
  C       0.723872     -4.169830      2.407700
  C       1.475592     -3.758275      1.298472
  C       2.698595     -4.536063      0.856431
  C       3.991955     -3.795280      1.144584
  C       4.806622     -3.329751      0.102969
  C       5.988184     -2.628206      0.375358
  C       6.369326     -2.383586      1.698018
  C       5.562694     -2.845246      2.746670
  C       4.384292     -3.542967      2.470322
  C       1.087658     -2.580254      0.638650
  C      -0.028184     -1.854029      1.063642
  C      -8.006806     -5.459949      5.136094
  C      -7.183741     -4.543052      4.226341
  C      -8.028806     -3.978290      3.047358
  C      -8.952289     -2.881761      3.508150
  C     -10.305516     -3.123517      3.797875
  C     -11.133484     -2.105958      4.276599
  C     -10.640539     -0.806368      4.479083
  C     -11.548402      0.290552      5.001648
  C     -12.138423     -0.031028      6.361596
  C     -13.517053     -0.226057      6.525341
  C     -14.054016     -0.540402      7.780521
  C     -13.214591     -0.663455      8.891548
  C     -11.835053     -0.469837      8.739867
  C     -11.304342     -0.158454      7.485612
  C      -9.291337     -0.559730      4.185409
  C      -8.461607     -1.580956      3.708212
  C      -3.350816     -6.307261      7.390008
  C      -2.773024     -5.131455      6.592369
  C      -1.355219     -4.689798      7.058670
  C      -0.216412     -5.675052      6.965509
  C      -0.045772     -6.718390      7.894400
  C       1.017437     -7.616915      7.780091
  C       1.955945     -7.502977      6.739672
  C       3.124080     -8.464403      6.641551
  C       4.095219     -8.315185      7.798604
  C       4.263930     -9.337903      8.742728
  C       5.148370     -9.182869      9.818115
  C       5.876997     -7.998328      9.961470
  C       5.716099     -6.970104      9.023205
  C       4.831784     -7.128444      7.953591
  C       1.804267     -6.446582      5.830654
  C       0.740707     -5.546909      5.948477
  H      -4.463580     -2.106748      0.099781
  H      -2.694061     -1.994876     -0.104492
  H      -3.614432     -0.585666      0.470210
  H      -4.173739     -1.613618      2.557266
  H      -1.970259     -0.475475      2.328407
  H      -2.131537     -1.617464      3.695204
  H      -0.953283     -3.773073      3.714732
  H       1.018697     -5.082605      2.935903
  H       2.636522     -4.741990     -0.224077
  H       2.705612     -5.506313      1.379550
  H       4.514805     -3.521718     -0.934410
  H       6.612309     -2.274057     -0.449382
  H       7.291415     -1.837699      1.912923
  H       5.854952     -2.660071      3.783862
  H       3.754504     -3.894882      3.294278
  H       1.670868     -2.227267     -0.217399
  H      -0.313517     -0.942692      0.528793
  H      -7.384998     -5.847925      5.958441
  H      -8.846790     -4.897408      5.569908
  H      -8.421986     -6.317031      4.582281
  H      -6.870277     -3.671762      4.819607
  H      -7.323747     -3.581472      2.298848
  H      -8.606298     -4.790993      2.577536
  H     -10.715747     -4.126204      3.642349
  H     -12.182938     -2.321508      4.499242
  H     -10.974762      1.229902      5.061037
  H     -12.370831      0.454896      4.286471
  H     -14.179600     -0.127727      5.659694
  H     -15.131796     -0.687629      7.888989
  H     -13.631527     -0.906614      9.872075
  H     -11.172286     -0.561414      9.604833
  H     -10.225045     -0.012731      7.371200
  H      -8.890471      0.450014      4.322188
  H      -7.414304     -1.364354      3.464283
  H      -4.370482     -6.526610      7.037140
  H      -2.746027     -7.220646      7.286928
  H      -3.398028     -6.055414      8.460845
  H      -3.406255     -4.258983      6.812272
  H      -1.090705     -3.797135      6.468265
  H      -1.475711     -4.368612      8.107933
  H      -0.745455     -6.820020      8.729408
  H       1.133702     -8.413740      8.521237
  H       3.654244     -8.283201      5.692592
  H       2.748984     -9.500318      6.619207
  H       3.699399    -10.269306      8.632825
  H       5.268428     -9.991788     10.543737
  H       6.569191     -7.875967     10.798371
  H       6.283870     -6.041486      9.126902
  H       4.706401     -6.319378      7.226723
  H       2.537535     -6.319189      5.027472
  H       0.654243     -4.714854      5.242929
  N      -4.519882     -2.898917      4.901881
  N      -4.815787     -1.764032      5.661993
  H      -5.220576     -1.016355      5.062780
  H      -3.978535     -1.352525      6.135590
  H      -5.517147     -1.962011      6.408427
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.176609592490
  N      -3.474725     -3.621511      2.154496
  C      -3.011548     -4.502393      1.074884
  C      -2.687348     -5.867521      1.637555
  N      -3.697959     -6.236717      2.668560
  C      -4.985223     -6.682301      2.055108
  C      -6.107694     -6.483809      3.057392
  N      -5.941650     -5.174666      3.707834
  Mo     -4.132801     -4.416047      3.849957
  N      -2.915952     -5.358849      5.108597
  C      -2.219255     -6.546036      4.587020
  C      -3.139864     -7.251128      3.607441
  H      -1.966125     -7.252068      5.390963
  H      -1.262842     -6.271494      4.111464
  H      -3.983211     -7.694315      4.154978
  H      -2.624168     -8.046983      3.043204
  H      -7.068403     -6.548905      2.519911
  H      -6.112773     -7.295764      3.807685
  H      -5.162544     -6.041985      1.179963
  H      -4.907807     -7.729062      1.716610
  H      -2.100928     -4.111920      0.594399
  H      -3.781315     -4.577802      0.283928
  H      -1.711979     -5.830461      2.139039
  H      -2.645960     -6.636166      0.847303
  C      -3.540974     -1.809564      0.411152
  C      -3.374161     -2.174020      1.887743
  C      -2.069547     -1.574733      2.501186
  C      -0.803110     -2.292273      2.121351
  C      -0.377577     -3.405775      2.860918
  C       0.744399     -4.140161      2.473289
  C       1.500105     -3.770660      1.353639
  C       2.744112     -4.542200      0.968619
  C       4.018731     -3.775282      1.263867
  C       4.852541     -3.333646      0.229110
  C       6.017973     -2.611132      0.507369
  C       6.364004     -2.322012      1.829040
  C       5.538315     -2.759842      2.870897
  C       4.375568     -3.477893      2.588638
  C       1.098941     -2.634738      0.633356
  C      -0.035539     -1.912693      1.007395
  C      -7.992597     -5.461156      5.105933
  C      -7.176192     -4.545420      4.191733
  C      -8.026866     -3.969766      3.025108
  C      -8.939212     -2.872039      3.502799
  C     -10.285309     -3.110975      3.819310
  C     -11.097223     -2.096042      4.325228
  C     -10.595853     -0.801119      4.526299
  C     -11.486723      0.293486      5.077398
  C     -12.044365     -0.031743      6.448431
  C     -13.417593     -0.226062      6.643073
  C     -13.925191     -0.542810      7.907896
  C     -13.061559     -0.668214      8.997958
  C     -11.687404     -0.474279      8.815648
  C     -11.185872     -0.161341      7.551654
  C      -9.254786     -0.556241      4.202247
  C      -8.440494     -1.575494      3.700285
  C      -3.413381     -6.343355      7.350527
  C      -2.847288     -5.154400      6.566610
  C      -1.451315     -4.682466      7.061794
  C      -0.286875     -5.633434      6.949528
  C      -0.122349     -6.721388      7.823776
  C       0.958204     -7.593116      7.690826
  C       1.918523     -7.409968      6.683211
  C       3.104817     -8.344336      6.566279
  C       4.053658     -8.231582      7.743620
  C       4.223120     -9.292429      8.642134
  C       5.088194     -9.174299      9.735484
  C       5.797223     -7.989189      9.942425
  C       5.636317     -6.923326      9.049574
  C       4.770569     -7.044680      7.962157
  C       1.770093     -6.312206      5.826414
  C       0.690028     -5.437435      5.963857
  H      -4.451022     -2.261627     -0.009671
  H      -2.682967     -2.125674     -0.198905
  H      -3.631103     -0.717535      0.319214
  H      -4.202211     -1.694148      2.432569
  H      -2.017556     -0.516085      2.199176
  H      -2.183803     -1.611982      3.596606
  H      -0.947969     -3.708806      3.743189
  H       1.051084     -5.016147      3.052632
  H       2.713196     -4.787828     -0.104378
  H       2.751334     -5.495007      1.521883
  H       4.588329     -3.561902     -0.807173
  H       6.657470     -2.275997     -0.312159
  H       7.273935     -1.759926      2.048687
  H       5.803614     -2.540318      3.907542
  H       3.729935     -3.809913      3.407121
  H       1.687621     -2.310062     -0.228831
  H      -0.331272     -1.034972      0.426058
  H      -7.368470     -5.846986      5.925928
  H      -8.832417     -4.901445      5.542382
  H      -8.410227     -6.318226      4.556101
  H      -6.846820     -3.679854      4.783959
  H      -7.329386     -3.572391      2.270819
  H      -8.613037     -4.774697      2.554118
  H     -10.701656     -4.110287      3.665858
  H     -12.140320     -2.310450      4.572380
  H     -10.911265      1.231796      5.124286
  H     -12.325464      0.465886      4.384123
  H     -14.098747     -0.124741      5.793700
  H     -14.999313     -0.689517      8.040397
  H     -13.455627     -0.912814      9.986405
  H     -11.006067     -0.565744      9.664697
  H     -10.110545     -0.015521      7.413381
  H      -8.849745      0.451374      4.333726
  H      -7.400588     -1.359320      3.430586
  H      -4.423522     -6.581412      6.985995
  H      -2.790990     -7.244168      7.255378
  H      -3.478118     -6.098721      8.421435
  H      -3.506543     -4.297152      6.769658
  H      -1.206973     -3.763341      6.505450
  H      -1.590127     -4.395962      8.118760
  H      -0.842866     -6.881721      8.629957
  H       1.070526     -8.424068      8.392686
  H       3.646710     -8.115801      5.634769
  H       2.750902     -9.384595      6.490214
  H       3.674554    -10.224631      8.480892
  H       5.209271    -10.012935     10.424697
  H       6.474923     -7.895572     10.793419
  H       6.190176     -5.994316      9.202393
  H       4.645104     -6.206347      7.271029
  H       2.519260     -6.132126      5.049533
  H       0.606850     -4.573392      5.299625
  N      -4.501250     -2.892197      4.820920
  N      -4.776548     -1.743077      5.552583
  H      -5.154937     -0.998263      4.936248
  H      -3.940803     -1.336514      6.033068
  H      -5.495520     -1.902963      6.289290
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.177921962834
  N      -3.427887     -3.649023      2.110611
  C      -2.950290     -4.540124      1.057908
  C      -2.645649     -5.895550      1.649121
  N      -3.677588     -6.241494      2.658973
  C      -4.950753     -6.678571      2.029443
  C      -6.084215     -6.463057      3.012549
  N      -5.917543     -5.155692      3.649796
  Mo     -4.119916     -4.387546      3.815510
  N      -2.943694     -5.348928      5.093590
  C      -2.239310     -6.532947      4.597253
  C      -3.146882     -7.246571      3.614883
  H      -1.992621     -7.224646      5.415187
  H      -1.276880     -6.261310      4.132543
  H      -4.000322     -7.680385      4.152816
  H      -2.629115     -8.051239      3.063398
  H      -7.041620     -6.522998      2.467904
  H      -6.104832     -7.268545      3.770220
  H      -5.105870     -6.047781      1.143984
  H      -4.874009     -7.729858      1.702860
  H      -2.029735     -4.154261      0.590938
  H      -3.704719     -4.623434      0.252157
  H      -1.681495     -5.858501      2.170407
  H      -2.593282     -6.679389      0.873746
  C      -3.508216     -1.865212      0.335570
  C      -3.350277     -2.205993      1.818037
  C      -2.055984     -1.594958      2.431490
  C      -0.790344     -2.318764      2.070124
  C      -0.375843     -3.421413      2.828616
  C       0.747919     -4.161946      2.465006
  C       1.511309     -3.813635      1.345182
  C       2.763424     -4.583860      0.989647
  C       4.028761     -3.818362      1.319525
  C       4.887393     -3.373551      0.308715
  C       6.045080     -2.654919      0.618614
  C       6.358815     -2.373292      1.948280
  C       5.508209     -2.814011      2.966323
  C       4.352847     -3.527855      2.652552
  C       1.114266     -2.694593      0.599650
  C      -0.020195     -1.965064      0.951694
  C      -7.953963     -5.454362      5.063245
  C      -7.147408     -4.530645      4.150000
  C      -8.007605     -3.945649      2.997238
  C      -8.921500     -2.860121      3.497178
  C     -10.256909     -3.114493      3.838913
  C     -11.064685     -2.114505      4.375486
  C     -10.570311     -0.819473      4.582088
  C     -11.457531      0.258146      5.167222
  C     -11.978974     -0.089251      6.545432
  C     -13.343155     -0.306704      6.767443
  C     -13.817372     -0.644473      8.037774
  C     -12.929204     -0.767624      9.106171
  C     -11.564184     -0.550225      8.896708
  C     -11.095655     -0.216784      7.627025
  C      -9.240854     -0.558226      4.230164
  C      -8.430499     -1.562777      3.698316
  C      -3.502095     -6.322650      7.331744
  C      -2.931008     -5.134603      6.551194
  C      -1.555111     -4.638540      7.076567
  C      -0.376580     -5.569099      6.954900
  C      -0.213134     -6.675380      7.803448
  C       0.871111     -7.537395      7.658525
  C       1.835272     -7.328164      6.662332
  C       3.025271     -8.253754      6.533587
  C       3.975142     -8.151596      7.709038
  C       4.149561     -9.222948      8.591708
  C       5.016451     -9.117900      9.682588
  C       5.722713     -7.935459      9.903022
  C       5.556954     -6.859211      9.026277
  C       4.689075     -6.967379      7.941075
  C       1.686472     -6.214417      5.829073
  C       0.602733     -5.348120      5.978418
  H      -4.414586     -2.323058     -0.083630
  H      -2.646789     -2.187445     -0.264401
  H      -3.598060     -0.775609      0.224087
  H      -4.188552     -1.728653      2.349590
  H      -2.000367     -0.538534      2.122604
  H      -2.178639     -1.618016      3.525895
  H      -0.949904     -3.707726      3.713003
  H       1.051198     -5.021446      3.068168
  H       2.760738     -4.829312     -0.083249
  H       2.758343     -5.538904      1.538108
  H       4.648417     -3.596927     -0.733641
  H       6.704212     -2.317024     -0.182747
  H       7.263172     -1.814322      2.192729
  H       5.748548     -2.600546      4.009275
  H       3.686878     -3.860975      3.452594
  H       1.710032     -2.384524     -0.261882
  H      -0.309399     -1.097785      0.353435
  H      -7.326804     -5.836202      5.881307
  H      -8.798600     -4.905410      5.502090
  H      -8.366299     -6.312233      4.512982
  H      -6.809859     -3.671520      4.746306
  H      -7.319848     -3.535850      2.241564
  H      -8.592747     -4.746025      2.518489
  H     -10.667716     -4.114338      3.681321
  H     -12.098735     -2.341277      4.644241
  H     -10.893040      1.202724      5.209023
  H     -12.313620      0.431958      4.496646
  H     -14.043254     -0.206733      5.934791
  H     -14.885033     -0.809229      8.191688
  H     -13.297323     -1.028592     10.099367
  H     -10.864082     -0.638493      9.729388
  H     -10.027004     -0.052951      7.467493
  H      -8.843614      0.451263      4.362546
  H      -7.400997     -1.333316      3.405402
  H      -4.503496     -6.571283      6.953146
  H      -2.873362     -7.219229      7.257842
  H      -3.587140     -6.072745      8.399114
  H      -3.611151     -4.287021      6.722138
  H      -1.323208     -3.704780      6.540971
  H      -1.706836     -4.371481      8.136591
  H      -0.937143     -6.857887      8.599829
  H       0.983536     -8.381535      8.342896
  H       3.563776     -8.015502      5.602961
  H       2.678251     -9.294733      6.444506
  H       3.603300    -10.153248      8.418890
  H       5.141578     -9.964947     10.359141
  H       6.402259     -7.851821     10.752334
  H       6.109486     -5.932305      9.189392
  H       4.559639     -6.120759      7.262667
  H       2.436569     -6.016312      5.058744
  H       0.516658     -4.476726      5.326190
  N      -4.470634     -2.833146      4.756663
  N      -4.726287     -1.671379      5.460531
  H      -5.066370     -0.925394      4.826095
  H      -3.894798     -1.277889      5.957690
  H      -5.470231     -1.791274      6.177842
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.178574063002
  N      -3.403480     -3.690214      2.043863
  C      -2.936108     -4.586087      0.994487
  C      -2.644247     -5.942221      1.593467
  N      -3.679320     -6.272783      2.604807
  C      -4.958268     -6.690037      1.978758
  C      -6.087198     -6.458441      2.965174
  N      -5.898097     -5.156098      3.601723
  Mo     -4.098834     -4.396880      3.760727
  N      -2.949082     -5.387451      5.038402
  C      -2.250818     -6.575565      4.548929
  C      -3.162196     -7.282379      3.562895
  H      -2.007562     -7.265447      5.369488
  H      -1.285616     -6.311269      4.085984
  H      -4.020280     -7.707058      4.100126
  H      -2.653327     -8.094295      3.013371
  H      -7.048631     -6.502700      2.425830
  H      -6.117222     -7.265216      3.721686
  H      -5.106476     -6.058123      1.093241
  H      -4.898528     -7.742284      1.651045
  H      -2.014616     -4.207620      0.522929
  H      -3.692352     -4.667835      0.189564
  H      -1.678579     -5.911261      2.111755
  H      -2.599539     -6.731330      0.822787
  C      -3.528031     -1.930377      0.244581
  C      -3.359921     -2.248484      1.730757
  C      -2.079181     -1.598701      2.334555
  C      -0.799995     -2.304892      1.988179
  C      -0.360830     -3.378199      2.773808
  C       0.776639     -4.104723      2.426147
  C       1.527060     -3.772002      1.293303
  C       2.791551     -4.526553      0.950687
  C       4.042857     -3.741038      1.286063
  C       4.900176     -3.286529      0.278886
  C       6.045494     -2.550974      0.592832
  C       6.348154     -2.261609      1.923014
  C       5.498623     -2.711253      2.937404
  C       4.355517     -3.442252      2.619592
  C       1.105055     -2.681681      0.520587
  C      -0.040879     -1.964572      0.858893
  C      -7.907995     -5.445582      5.057447
  C      -7.113713     -4.524143      4.131490
  C      -7.992145     -3.931627      2.996854
  C      -8.898745     -2.850129      3.517855
  C     -10.224985     -3.110256      3.888273
  C     -11.024303     -2.114470      4.443854
  C     -10.530206     -0.818509      4.642413
  C     -11.408724      0.253574      5.249215
  C     -11.897429     -0.101050      6.636943
  C     -13.254032     -0.334116      6.886350
  C     -13.698008     -0.680325      8.164761
  C     -12.786791     -0.796603      9.213892
  C     -11.429259     -0.563936      8.977019
  C     -10.990795     -0.221873      7.699252
  C      -9.210019     -0.551543      4.262160
  C      -8.408348     -1.551651      3.710379
  C      -3.569130     -6.380929      7.252960
  C      -2.984246     -5.183922      6.498009
  C      -1.630265     -4.677374      7.072404
  C      -0.440770     -5.596172      6.972921
  C      -0.294612     -6.708692      7.816173
  C       0.797461     -7.563633      7.694549
  C       1.789113     -7.339070      6.729838
  C       2.988300     -8.255146      6.629641
  C       3.907806     -8.145382      7.827746
  C       4.067569     -9.215435      8.714377
  C       4.905874     -9.104671      9.826190
  C       5.597702     -7.917522     10.064288
  C       5.445912     -6.842434      9.184383
  C       4.606597     -6.956338      8.077874
  C       1.658566     -6.217828      5.904415
  C       0.565391     -5.359699      6.028661
  H      -4.429223     -2.406363     -0.164573
  H      -2.664621     -2.247729     -0.354386
  H      -3.633836     -0.844207      0.117780
  H      -4.209647     -1.784584      2.254983
  H      -2.041642     -0.545793      2.011669
  H      -2.203234     -1.605240      3.428813
  H      -0.928077     -3.656707      3.664501
  H       1.097376     -4.941061      3.051321
  H       2.800584     -4.777728     -0.120539
  H       2.797052     -5.479396      1.502761
  H       4.669742     -3.515911     -0.763677
  H       6.703606     -2.205717     -0.205756
  H       7.242913     -1.689451      2.170682
  H       5.730431     -2.491857      3.980686
  H       3.690562     -3.782404      3.416860
  H       1.689292     -2.384396     -0.352839
  H      -0.349391     -1.119995      0.238937
  H      -7.269698     -5.826975      5.866634
  H      -8.745570     -4.896535      5.508428
  H      -8.329817     -6.302954      4.514535
  H      -6.758576     -3.669805      4.724060
  H      -7.316811     -3.517106      2.232906
  H      -8.583938     -4.728457      2.520730
  H     -10.635862     -4.110464      3.735940
  H     -12.051351     -2.345157      4.733817
  H     -10.849127      1.201264      5.279947
  H     -12.280174      0.425262      4.598412
  H     -13.971768     -0.239838      6.068682
  H     -14.760049     -0.857254      8.340113
  H     -13.131217     -1.064356     10.213378
  H     -10.711469     -0.646764      9.794585
  H      -9.927879     -0.046263      7.518275
  H      -8.814213      0.458945      4.387910
  H      -7.386899     -1.317871      3.395344
  H      -4.561113     -6.628363      6.850135
  H      -2.937879     -7.275954      7.186233
  H      -3.679098     -6.141511      8.320048
  H      -3.679760     -4.345965      6.650272
  H      -1.393829     -3.734069      6.556321
  H      -1.812202     -4.425499      8.130984
  H      -1.038665     -6.901481      8.590689
  H       0.894697     -8.413458      8.373570
  H       3.547360     -8.014600      5.711963
  H       2.652090     -9.298738      6.532367
  H       3.532219    -10.149010      8.527957
  H       5.019904     -9.950660     10.505460
  H       6.254830     -7.829108     10.930144
  H       5.987142     -5.911862      9.361540
  H       4.487787     -6.110548      7.397145
  H       2.429835     -6.007644      5.159221
  H       0.493544     -4.484859      5.380191
  N      -4.406108     -2.818723      4.690977
  N      -4.625229     -1.645595      5.382058
  H      -4.922132     -0.888122      4.739841
  H      -3.788993     -1.283174      5.892524
  H      -5.386538     -1.726746      6.086010
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.179196537966
  N      -3.385485     -3.718595      2.007640
  C      -2.923323     -4.615248      0.957245
  C      -2.649391     -5.976252      1.558955
  N      -3.690264     -6.296242      2.569866
  C      -4.976902     -6.691524      1.943779
  C      -6.105176     -6.444986      2.931609
  N      -5.893098     -5.147750      3.572458
  Mo     -4.092147     -4.398845      3.731117
  N      -2.981563     -5.426766      5.010877
  C      -2.276528     -6.612751      4.525754
  C      -3.184691     -7.314211      3.528334
  H      -2.032876     -7.303760      5.345336
  H      -1.309546     -6.345123      4.067307
  H      -4.047157     -7.735402      4.061330
  H      -2.679009     -8.129584      2.981175
  H      -7.067790     -6.471761      2.393019
  H      -6.148229     -7.255354      3.684171
  H      -5.117617     -6.054913      1.060397
  H      -4.936949     -7.743111      1.610677
  H      -1.995983     -4.245551      0.489678
  H      -3.674629     -4.689368      0.146463
  H      -1.683641     -5.952634      2.077819
  H      -2.608400     -6.766580      0.789392
  C      -3.500032     -1.963031      0.200425
  C      -3.345095     -2.275387      1.689423
  C      -2.069052     -1.623239      2.305211
  C      -0.788376     -2.342835      1.989473
  C      -0.372323     -3.410753      2.796585
  C       0.766809     -4.150127      2.481203
  C       1.541257     -3.836423      1.358301
  C       2.806828     -4.602858      1.046213
  C       4.055947     -3.833467      1.427178
  C       4.943108     -3.371788      0.448829
  C       6.086714     -2.651188      0.802641
  C       6.357842     -2.383770      2.144582
  C       5.478350     -2.840301      3.130388
  C       4.337150     -3.556772      2.772783
  C       1.140980     -2.753503      0.563246
  C      -0.005208     -2.021797      0.871077
  C      -7.878506     -5.422274      5.069264
  C      -7.095957     -4.506425      4.127731
  C      -7.990863     -3.913793      3.005607
  C      -8.897210     -2.836869      3.537230
  C     -10.216129     -3.105991      3.928516
  C     -11.015530     -2.113474      4.490745
  C     -10.528497     -0.812545      4.676543
  C     -11.407015      0.254572      5.292770
  C     -11.870424     -0.102141      6.688732
  C     -13.219740     -0.357852      6.957609
  C     -13.640003     -0.709009      8.243031
  C     -12.711959     -0.807892      9.279713
  C     -11.361680     -0.552827      9.023342
  C     -10.946821     -0.205466      7.738580
  C      -9.215575     -0.537001      4.276342
  C      -8.414088     -1.533519      3.716796
  C      -3.650148     -6.467248      7.191368
  C      -3.076108     -5.244395      6.471169
  C      -1.753013     -4.707022      7.088459
  C      -0.530590     -5.577032      6.957572
  C      -0.341775     -6.708749      7.767256
  C       0.777328     -7.523359      7.613898
  C       1.755661     -7.236163      6.651357
  C       2.984390     -8.107743      6.519078
  C       3.911104     -7.989737      7.711360
  C       4.115234     -9.071861      8.574808
  C       4.958610     -8.954894      9.682563
  C       5.610834     -7.749004      9.940239
  C       5.413976     -6.661679      9.084220
  C       4.569893     -6.781987      7.981366
  C       1.582757     -6.095149      5.861114
  C       0.461304     -5.278468      6.015354
  H      -4.402809     -2.433547     -0.212293
  H      -2.635282     -2.290523     -0.391549
  H      -3.596310     -0.876665      0.067660
  H      -4.201311     -1.810349      2.201040
  H      -2.018691     -0.572627      1.976826
  H      -2.210464     -1.621088      3.397442
  H      -0.962490     -3.679870      3.675227
  H       1.064638     -4.983158      3.122752
  H       2.845644     -4.841727     -0.027109
  H       2.787426     -5.562176      1.586897
  H       4.737009     -3.583513     -0.602743
  H       6.768012     -2.300079      0.026038
  H       7.251136     -1.823394      2.423491
  H       5.685376     -2.638243      4.182580
  H       3.649835     -3.903295      3.548221
  H       1.741613     -2.474201     -0.305260
  H      -0.295169     -1.183240      0.233959
  H      -7.228804     -5.801042      5.871032
  H      -8.708391     -4.870460      5.530786
  H      -8.309953     -6.281418      4.536402
  H      -6.726579     -3.653314      4.713262
  H      -7.325075     -3.495515      2.235123
  H      -8.583947     -4.712152      2.533206
  H     -10.621908     -4.109815      3.785070
  H     -12.037067     -2.350384      4.795583
  H     -10.856059      1.207757      5.311750
  H     -12.290204      0.416090      4.654978
  H     -13.950199     -0.277753      6.149459
  H     -14.696533     -0.903662      8.433638
  H     -13.037748     -1.079697     10.284587
  H     -10.631028     -0.622427      9.830990
  H      -9.889438     -0.012569      7.542263
  H      -8.825541      0.476968      4.393584
  H      -7.398267     -1.293879      3.388077
  H      -4.627428     -6.729413      6.761678
  H      -2.998861     -7.348429      7.125374
  H      -3.790663     -6.247631      8.259201
  H      -3.801621     -4.430864      6.611931
  H      -1.549713     -3.736259      6.610205
  H      -1.951116     -4.504135      8.154271
  H      -1.073672     -6.948728      8.540595
  H       0.906213     -8.390785      8.265164
  H       3.525474     -7.830286      5.600885
  H       2.683398     -9.160385      6.404225
  H       3.610342    -10.019428      8.373361
  H       5.107384     -9.810203     10.343564
  H       6.271620     -7.655241     10.803024
  H       5.923411     -5.716149      9.277168
  H       4.415470     -5.926571      7.319740
  H       2.341857     -5.836950      5.118373
  H       0.356079     -4.389165      5.390210
  N      -4.346277     -2.796269      4.648828
  N      -4.523115     -1.608086      5.324737
  H      -4.771452     -0.839015      4.673454
  H      -3.680194     -1.281925      5.847062
  H      -5.299511     -1.644057      6.017774
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.179614735552
  N      -3.373117     -3.710785      1.986709
  C      -2.912317     -4.602476      0.928991
  C      -2.637388     -5.967782      1.523848
  N      -3.673956     -6.292342      2.539503
  C      -4.969288     -6.676837      1.919764
  C      -6.090817     -6.433640      2.918210
  N      -5.867462     -5.140826      3.569070
  Mo     -4.067089     -4.390480      3.717704
  N      -2.972308     -5.445107      4.987624
  C      -2.256490     -6.622408      4.492074
  C      -3.163831     -7.319633      3.488521
  H      -2.002594     -7.319033      5.303053
  H      -1.294402     -6.340822      4.031301
  H      -4.024365     -7.746812      4.020548
  H      -2.657201     -8.129648      2.935178
  H      -7.055988     -6.452331      2.384277
  H      -6.132516     -7.250275      3.663844
  H      -5.115036     -6.030828      1.043733
  H      -4.939908     -7.725104      1.576012
  H      -1.984379     -4.232085      0.463001
  H      -3.662516     -4.672536      0.117332
  H      -1.669196     -5.945376      2.039385
  H      -2.598146     -6.754203      0.750590
  C      -3.509091     -1.947729      0.183830
  C      -3.344591     -2.264372      1.671087
  C      -2.065905     -1.609359      2.277800
  C      -0.788710     -2.331931      1.949758
  C      -0.370126     -3.409261      2.744421
  C       0.767934     -4.147291      2.417265
  C       1.538136     -3.823357      1.293430
  C       2.803347     -4.586036      0.967611
  C       4.053828     -3.830376      1.374278
  C       4.941671     -3.337885      0.410569
  C       6.086574     -2.629438      0.787002
  C       6.358510     -2.405268      2.137462
  C       5.478549     -2.893131      3.108770
  C       4.336099     -3.597369      2.728530
  C       1.133346     -2.733900      0.508878
  C      -0.011441     -2.003405      0.828828
  C      -7.826555     -5.413047      5.102039
  C      -7.063299     -4.498605      4.143596
  C      -7.976793     -3.915072      3.031405
  C      -8.888211     -2.843577      3.566444
  C     -10.202480     -3.122474      3.969400
  C     -11.008593     -2.132223      4.527908
  C     -10.533148     -0.824056      4.698281
  C     -11.418729      0.240989      5.309884
  C     -11.868972     -0.107202      6.712907
  C     -13.213276     -0.381125      6.992443
  C     -13.620926     -0.725889      8.284480
  C     -12.684968     -0.799864      9.317150
  C     -11.339667     -0.526043      9.050142
  C     -10.937429     -0.185106      7.758837
  C      -9.224651     -0.539593      4.288041
  C      -8.416255     -1.533797      3.732302
  C      -3.682064     -6.530789      7.135588
  C      -3.106836     -5.288962      6.449590
  C      -1.805283     -4.748913      7.106889
  C      -0.573751     -5.607182      6.983339
  C      -0.385607     -6.743791      7.787754
  C       0.743077     -7.548124      7.643470
  C       1.731843     -7.245197      6.695070
  C       2.971682     -8.103378      6.574547
  C       3.885984     -7.971504      7.776051
  C       4.093569     -9.049184      8.645473
  C       4.924012     -8.919056      9.762459
  C       5.559778     -7.704230     10.023478
  C       5.359611     -6.621447      9.161359
  C       4.528355     -6.754917      8.049386
  C       1.557288     -6.101123      5.908611
  C       0.425760     -5.295269      6.053367
  H      -4.415835     -2.416129     -0.223954
  H      -2.648785     -2.274956     -0.415742
  H      -3.605478     -0.860417      0.056089
  H      -4.200537     -1.803810      2.187500
  H      -2.017432     -0.558375      1.950348
  H      -2.199164     -1.611272      3.371229
  H      -0.957571     -3.687109      3.622466
  H       1.067162     -4.985737      3.051550
  H       2.846264     -4.794536     -0.112044
  H       2.780074     -5.559596      1.482513
  H       4.734912     -3.515490     -0.647696
  H       6.768296     -2.254125      0.021499
  H       7.252778     -1.854731      2.434115
  H       5.686089     -2.725198      4.167352
  H       3.649247     -3.969258      3.493289
  H       1.728738     -2.448968     -0.362035
  H      -0.304070     -1.159412      0.199314
  H      -7.161401     -5.787009      5.894156
  H      -8.649556     -4.860996      5.576345
  H      -8.264773     -6.276237      4.580054
  H      -6.687273     -3.641532      4.719392
  H      -7.321304     -3.493383      2.253510
  H      -8.567065     -4.720590      2.567073
  H     -10.599556     -4.131866      3.837253
  H     -12.026441     -2.376248      4.841093
  H     -10.876544      1.199629      5.316327
  H     -12.308082      0.386833      4.676377
  H     -13.949765     -0.320312      6.187384
  H     -14.673676     -0.934772      8.483478
  H     -13.000874     -1.066383     10.327105
  H     -10.603007     -0.576218      9.854433
  H      -9.883890      0.022500      7.554104
  H      -8.843128      0.479259      4.395011
  H      -7.403445     -1.287783      3.397688
  H      -4.647465     -6.795871      6.680184
  H      -3.020146     -7.404658      7.069457
  H      -3.849113     -6.329344      8.203604
  H      -3.846577     -4.487544      6.588314
  H      -1.601786     -3.767732      6.649460
  H      -2.027695     -4.569809      8.172175
  H      -1.126353     -6.995107      8.550016
  H       0.871108     -8.419859      8.289877
  H       3.518121     -7.820939      5.660772
  H       2.683107     -9.159777      6.460171
  H       3.601300    -10.003480      8.441848
  H       5.075566     -9.770865     10.428110
  H       6.210438     -7.600079     10.893345
  H       5.855989     -5.668968      9.356914
  H       4.371334     -5.902852      7.383133
  H       2.323927     -5.831144      5.177176
  H       0.320141     -4.403780      5.430711
  N      -4.283740     -2.786274      4.631018
  N      -4.434652     -1.588946      5.300616
  H      -4.649665     -0.811195      4.645405
  H      -3.587399     -1.289508      5.831976
  H      -5.219623     -1.598299      5.987140
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.179958184338
  N      -3.364736     -3.696619      1.977161
  C      -2.912884     -4.585287      0.911499
  C      -2.643767     -5.956080      1.495207
  N      -3.676519     -6.282196      2.513420
  C      -4.978751     -6.652391      1.897493
  C      -6.093752     -6.410529      2.903335
  N      -5.860016     -5.122743      3.563085
  Mo     -4.055750     -4.382082      3.709347
  N      -2.983309     -5.466064      4.971134
  C      -2.260368     -6.633246      4.461152
  C      -3.166655     -7.321351      3.449780
  H      -1.999872     -7.338574      5.261935
  H      -1.302828     -6.338394      4.000051
  H      -4.027492     -7.754054      3.977173
  H      -2.658668     -8.124570      2.888311
  H      -7.059807     -6.420444      2.371223
  H      -6.136329     -7.232099      3.643153
  H      -5.125323     -5.996016      1.029147
  H      -4.960671     -7.697415      1.543813
  H      -1.981740     -4.220478      0.447623
  H      -3.663992     -4.643919      0.100297
  H      -1.673667     -5.941205      2.008195
  H      -2.610781     -6.736406      0.715704
  C      -3.482319     -1.925705      0.182782
  C      -3.317777     -2.248729      1.668911
  C      -2.027957     -1.608298      2.270639
  C      -0.758816     -2.345402      1.941610
  C      -0.345228     -3.419844      2.743010
  C       0.784827     -4.170565      2.417080
  C       1.553574     -3.861386      1.287868
  C       2.811807     -4.636357      0.963035
  C       4.068491     -3.900090      1.387429
  C       4.963129     -3.396902      0.435173
  C       6.113100     -2.705031      0.827607
  C       6.383356     -2.508254      2.182972
  C       5.496718     -3.007232      3.142848
  C       4.349360     -3.694913      2.746582
  C       1.155439     -2.773515      0.497243
  C       0.017818     -2.030511      0.816233
  C      -7.797455     -5.390836      5.121922
  C      -7.048869     -4.478453      4.150153
  C      -7.977046     -3.900042      3.047636
  C      -8.893650     -2.836307      3.589130
  C     -10.204720     -3.125552      3.996375
  C     -11.017611     -2.140976      4.555666
  C     -10.552279     -0.828390      4.722537
  C     -11.444913      0.231487      5.334120
  C     -11.888185     -0.117082      6.739657
  C     -13.228371     -0.407645      7.023048
  C     -13.628812     -0.753210      8.317440
  C     -12.689631     -0.810971      9.348576
  C     -11.348447     -0.519920      9.077717
  C     -10.953366     -0.178426      7.784109
  C      -9.246673     -0.534299      4.309644
  C      -8.431269     -1.522855      3.753326
  C      -3.721163     -6.615328      7.077568
  C      -3.156620     -5.346744      6.432229
  C      -1.881037     -4.796210      7.129692
  C      -0.628169     -5.621570      6.995915
  C      -0.417629     -6.771084      7.776474
  C       0.730891     -7.545293      7.621586
  C       1.717196     -7.198473      6.685069
  C       2.978829     -8.023298      6.553919
  C       3.888798     -7.882043      7.758344
  C       4.123055     -8.963721      8.616292
  C       4.948482     -8.824431      9.736233
  C       5.552472     -7.596351     10.011661
  C       5.325977     -6.509653      9.160639
  C       4.499764     -6.652365      8.045809
  C       1.519051     -6.042457      5.921652
  C       0.368514     -5.265906      6.078330
  H      -4.397942     -2.378847     -0.223127
  H      -2.629320     -2.265102     -0.420750
  H      -3.562467     -0.836374      0.059853
  H      -4.166734     -1.778223      2.188298
  H      -1.968722     -0.559831      1.937487
  H      -2.156336     -1.606621      3.364651
  H      -0.930022     -3.683612      3.627269
  H       1.079118     -5.005948      3.058117
  H       2.859775     -4.831446     -0.118924
  H       2.773534     -5.614980      1.467319
  H       4.757889     -3.552921     -0.626993
  H       6.800256     -2.321506      0.070842
  H       7.281563     -1.970861      2.492169
  H       5.702728     -2.860851      4.205123
  H       3.657564     -4.075589      3.502822
  H       1.749850     -2.500559     -0.378406
  H      -0.270249     -1.188839      0.181147
  H      -7.119790     -5.764309      5.903937
  H      -8.611963     -4.836273      5.608445
  H      -8.244345     -6.254968      4.608257
  H      -6.666192     -3.618571      4.717864
  H      -7.330048     -3.472370      2.265709
  H      -8.564116     -4.710562      2.588011
  H     -10.593609     -4.138794      3.867702
  H     -12.032661     -2.392904      4.872286
  H     -10.909106      1.193752      5.337710
  H     -12.337139      0.368477      4.702612
  H     -13.967534     -0.358957      6.219331
  H     -14.678490     -0.974989      8.519638
  H     -13.000011     -1.077761     10.360365
  H     -10.609360     -0.557246      9.880735
  H      -9.903013      0.042790      7.576149
  H      -8.872243      0.487511      4.415267
  H      -7.420072     -1.269634      3.418625
  H      -4.670137     -6.890020      6.593661
  H      -3.039282     -7.473534      7.008666
  H      -3.918043     -6.438802      8.145066
  H      -3.916601     -4.564104      6.573980
  H      -1.693982     -3.796437      6.706215
  H      -2.125172     -4.658849      8.196438
  H      -1.157938     -7.056484      8.527405
  H       0.876259     -8.428210      8.249104
  H       3.518404     -7.714278      5.644652
  H       2.716914     -9.085183      6.426991
  H       3.655891     -9.928369      8.401574
  H       5.121196     -9.679430     10.392852
  H       6.199215     -7.485053     10.883782
  H       5.797599     -5.546776      9.367256
  H       4.322323     -5.797246      7.388284
  H       2.283031     -5.738924      5.200343
  H       0.246228     -4.362637      5.475695
  N      -4.237026     -2.777071      4.625725
  N      -4.366571     -1.572109      5.290114
  H      -4.527614     -0.785849      4.628995
  H      -3.524798     -1.309394      5.848208
  H      -5.172638     -1.552503      5.952207
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.180354752664
  N      -3.375656     -3.678871      1.969407
  C      -2.935861     -4.560739      0.891672
  C      -2.665513     -5.937916      1.456383
  N      -3.687403     -6.272973      2.480759
  C      -4.997595     -6.631469      1.874234
  C      -6.100720     -6.399290      2.893863
  N      -5.860206     -5.117250      3.563349
  Mo     -4.051907     -4.384498      3.702544
  N      -2.994680     -5.498148      4.947829
  C      -2.263602     -6.648721      4.414158
  C      -3.170253     -7.326312      3.396565
  H      -1.990280     -7.364620      5.200752
  H      -1.314695     -6.333526      3.949971
  H      -4.027525     -7.771226      3.919644
  H      -2.659055     -8.116488      2.819830
  H      -7.070104     -6.403975      2.368106
  H      -6.136090     -7.226833      3.627132
  H      -5.151087     -5.961974      1.017091
  H      -4.987578     -7.672022      1.507653
  H      -2.004550     -4.197910      0.426772
  H      -3.692729     -4.606182      0.085545
  H      -1.691370     -5.930719      1.961864
  H      -2.641649     -6.708385      0.666764
  C      -3.465695     -1.889748      0.193139
  C      -3.303373     -2.230153      1.676239
  C      -2.002834     -1.613391      2.280184
  C      -0.744473     -2.368566      1.952539
  C      -0.354918     -3.454443      2.749710
  C       0.764571     -4.221833      2.428498
  C       1.549065     -3.916755      1.309131
  C       2.800162     -4.707222      0.993410
  C       4.059277     -4.008366      1.471111
  C       4.979676     -3.480842      0.557366
  C       6.131420     -2.822738      0.999450
  C       6.377583     -2.684542      2.366642
  C       5.465179     -3.208519      3.288247
  C       4.316355     -3.862427      2.842467
  C       1.175399     -2.817291      0.522289
  C       0.046099     -2.058916      0.835520
  C      -7.774072     -5.380732      5.148627
  C      -7.042479     -4.472409      4.160225
  C      -7.986608     -3.902833      3.067344
  C      -8.903179     -2.841003      3.612074
  C     -10.212215     -3.132406      4.024499
  C     -11.027335     -2.147190      4.579371
  C     -10.566293     -0.831731      4.735945
  C     -11.461390      0.231385      5.339071
  C     -11.900717     -0.103571      6.749312
  C     -13.237960     -0.401768      7.037947
  C     -13.634031     -0.733532      8.337324
  C     -12.693383     -0.769237      9.368098
  C     -11.355059     -0.470047      9.091888
  C     -10.964289     -0.142638      7.793440
  C      -9.262099     -0.536438      4.320163
  C      -8.444206     -1.525667      3.768789
  C      -3.737307     -6.723489      7.009887
  C      -3.198177     -5.423081      6.406680
  C      -1.949876     -4.857274      7.140444
  C      -0.670179     -5.637196      6.987253
  C      -0.420814     -6.799607      7.736648
  C       0.752782     -7.530768      7.561111
  C       1.725276     -7.126923      6.632965
  C       3.015072     -7.903406      6.479509
  C       3.928871     -7.745847      7.679411
  C       4.208384     -8.828979      8.521599
  C       5.036506     -8.673791      9.637490
  C       5.597670     -7.428233      9.924541
  C       5.326235     -6.339956      9.088749
  C       4.497555     -6.498686      7.978052
  C       1.487202     -5.959127      5.899599
  C       0.312640     -5.224856      6.078325
  H      -4.389886     -2.322857     -0.215467
  H      -2.620066     -2.237991     -0.415377
  H      -3.527410     -0.797794      0.082928
  H      -4.143248     -1.750067      2.202074
  H      -1.927796     -0.566394      1.945876
  H      -2.130014     -1.613264      3.374245
  H      -0.950878     -3.711305      3.628705
  H       1.038902     -5.065642      3.067207
  H       2.871501     -4.870166     -0.092474
  H       2.731047     -5.698485      1.468585
  H       4.793977     -3.591317     -0.514106
  H       6.839180     -2.420147      0.272145
  H       7.277255     -2.173892      2.714492
  H       5.652253     -3.108495      4.359411
  H       3.604526     -4.262841      3.569464
  H       1.782694     -2.547819     -0.345593
  H      -0.223071     -1.208676      0.203506
  H      -7.082469     -5.752185      5.919301
  H      -8.578993     -4.822742      5.647449
  H      -8.230269     -6.246689      4.646073
  H      -6.653634     -3.607135      4.716229
  H      -7.349325     -3.475122      2.277456
  H      -8.574199     -4.719014      2.618870
  H     -10.597413     -4.148114      3.904128
  H     -12.040756     -2.400692      4.900010
  H     -10.926865      1.194269      5.333179
  H     -12.354961      0.359348      4.707730
  H     -13.978663     -0.369321      6.234776
  H     -14.681608     -0.961233      8.543871
  H     -13.000567     -1.024767     10.383777
  H     -10.614844     -0.489778      9.894522
  H      -9.916267      0.085567      7.581112
  H      -8.890057      0.486956      4.418743
  H      -7.433829     -1.271253      3.432348
  H      -4.666342     -7.015502      6.498205
  H      -3.026585     -7.557395      6.937114
  H      -3.963461     -6.575862      8.075906
  H      -3.983052     -4.665789      6.557675
  H      -1.790158     -3.836865      6.756408
  H      -2.210915     -4.770121      8.208504
  H      -1.152304     -7.129199      8.478121
  H       0.928952     -8.424373      8.165161
  H       3.535569     -7.559220      5.571883
  H       2.790509     -8.971970      6.338937
  H       3.775127     -9.807359      8.297999
  H       5.244992     -9.530157     10.281843
  H       6.246325     -7.304646     10.793601
  H       5.764550     -5.363339      9.304132
  H       4.285185     -5.642337      7.332500
  H       2.239840     -5.612374      5.185833
  H       0.160936     -4.309464      5.501567
  N      -4.197782     -2.785984      4.630940
  N      -4.312566     -1.574220      5.290217
  H      -4.428081     -0.785200      4.623451
  H      -3.477035     -1.342264      5.869145
  H      -5.134851     -1.531957      5.930933
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.180760929476
  N      -3.386980     -3.679196      1.991472
  C      -2.951581     -4.552091      0.904398
  C      -2.677419     -5.934840      1.450042
  N      -3.692983     -6.283695      2.473597
  C      -5.006104     -6.632638      1.869295
  C      -6.101980     -6.415392      2.898068
  N      -5.862392     -5.139636      3.577911
  Mo     -4.051489     -4.413143      3.721516
  N      -3.014618     -5.555442      4.953769
  C      -2.273087     -6.686929      4.399503
  C      -3.172748     -7.352265      3.369025
  H      -1.991275     -7.412846      5.173680
  H      -1.330232     -6.349670      3.939332
  H      -4.028601     -7.813192      3.879951
  H      -2.653478     -8.125703      2.776828
  H      -7.073300     -6.417993      2.375959
  H      -6.129601     -7.248884      3.624883
  H      -5.163454     -5.949573      1.023806
  H      -4.997879     -7.668185      1.488732
  H      -2.020336     -4.186202      0.441798
  H      -3.712111     -4.586945      0.101470
  H      -1.702019     -5.933407      1.952707
  H      -2.656957     -6.694415      0.649602
  C      -3.466181     -1.870413      0.235606
  C      -3.300880     -2.230649      1.714163
  C      -1.995582     -1.624298      2.318312
  C      -0.739897     -2.377374      1.979047
  C      -0.353976     -3.475047      2.760430
  C       0.762948     -4.240799      2.429513
  C       1.550195     -3.920885      1.316537
  C       2.800949     -4.709012      0.993572
  C       4.055328     -4.042696      1.526702
  C       4.989321     -3.466865      0.657523
  C       6.136050     -2.838942      1.152210
  C       6.363694     -2.779844      2.527997
  C       5.437701     -3.352671      3.405309
  C       4.294113     -3.976122      2.907058
  C       1.180566     -2.809211      0.545606
  C       0.052263     -2.053667      0.867537
  C      -7.765943     -5.395733      5.173501
  C      -7.042229     -4.493954      4.173373
  C      -7.993228     -3.933228      3.082766
  C      -8.901973     -2.862024      3.621407
  C     -10.212156     -3.140626      4.037788
  C     -11.020999     -2.144045      4.580706
  C     -10.552316     -0.829608      4.719870
  C     -11.440665      0.248870      5.305217
  C     -11.881046     -0.056732      6.721508
  C     -13.218069     -0.347957      7.015926
  C     -13.614558     -0.650448      8.321966
  C     -12.674636     -0.663158      9.353439
  C     -11.336381     -0.370764      9.071245
  C     -10.945142     -0.072795      7.766343
  C      -9.246244     -0.547928      4.302119
  C      -8.434418     -1.548526      3.763613
  C      -3.762824     -6.847158      6.972332
  C      -3.247519     -5.519789      6.407601
  C      -2.023980     -4.944672      7.174873
  C      -0.723870     -5.685196      7.001774
  C      -0.432939     -6.851573      7.729276
  C       0.758851     -7.545682      7.529066
  C       1.706522     -7.100846      6.594742
  C       3.017479     -7.834280      6.411600
  C       3.952616     -7.645544      7.590218
  C       4.285516     -8.716477      8.427689
  C       5.133171     -8.531516      9.523813
  C       5.660205     -7.268193      9.795520
  C       5.335495     -6.191723      8.963880
  C       4.487703     -6.380267      7.872982
  C       1.425138     -5.930957      5.881139
  C       0.233796     -5.232904      6.085673
  H      -4.393587     -2.292751     -0.176289
  H      -2.624209     -2.215241     -0.379138
  H      -3.521981     -0.776823      0.140985
  H      -4.135749     -1.750640      2.248901
  H      -1.920714     -0.575811      1.988963
  H      -2.115648     -1.632941      3.412903
  H      -0.951444     -3.739615      3.635799
  H       1.033073     -5.094562      3.055948
  H       2.892982     -4.826007     -0.096395
  H       2.713879     -5.718062      1.426023
  H       4.819163     -3.515886     -0.420843
  H       6.854910     -2.398404      0.458944
  H       7.259848     -2.293403      2.916513
  H       5.610498     -3.315737      4.482726
  H       3.571737     -4.414737      3.600090
  H       1.790203     -2.528597     -0.316800
  H      -0.214644     -1.194414      0.247244
  H      -7.067632     -5.764197      5.939032
  H      -8.565593     -4.833753      5.676192
  H      -8.227270     -6.263682      4.679460
  H      -6.650641     -3.622924      4.719056
  H      -7.360167     -3.515508      2.284349
  H      -8.586633     -4.752434      2.648316
  H     -10.602873     -4.155496      3.930847
  H     -12.035530     -2.387563      4.904793
  H     -10.898692      1.207120      5.283029
  H     -12.333286      0.371635      4.671885
  H     -13.958659     -0.332463      6.212454
  H     -14.662105     -0.872816      8.533258
  H     -12.982399     -0.895398     10.374277
  H     -10.596661     -0.372236      9.874268
  H      -9.897393      0.150898      7.549140
  H      -8.867291      0.473845      4.387691
  H      -7.422532     -1.304167      3.424944
  H      -4.669120     -7.156528      6.431672
  H      -3.024100     -7.656156      6.902607
  H      -4.019864     -6.725066      8.034229
  H      -4.053887     -4.785457      6.564229
  H      -1.887760     -3.908036      6.827215
  H      -2.297523     -4.902831      8.242376
  H      -1.147283     -7.213182      8.472327
  H       0.968727     -8.441866      8.118019
  H       3.504634     -7.470034      5.493668
  H       2.825535     -8.909406      6.274851
  H       3.879406     -9.708828      8.216241
  H       5.383617     -9.378804     10.164838
  H       6.323755     -7.121670     10.649351
  H       5.747158     -5.201227      9.166966
  H       4.233668     -5.533056      7.230831
  H       2.158019     -5.554534      5.162634
  H       0.047853     -4.315699      5.522691
  N      -4.169125     -2.825506      4.666057
  N      -4.283325     -1.605495      5.313642
  H      -4.356114     -0.821408      4.636648
  H      -3.461038     -1.393803      5.915675
  H      -5.124529     -1.543910      5.926711
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.181213524486
  N      -3.393285     -3.676774      1.976370
  C      -2.959132     -4.543389      0.884656
  C      -2.679740     -5.928704      1.419405
  N      -3.691913     -6.287814      2.440810
  C      -5.006383     -6.628595      1.836614
  C      -6.096566     -6.423210      2.872704
  N      -5.857643     -5.152689      3.559115
  Mo     -4.045275     -4.430135      3.707427
  N      -3.031906     -5.596924      4.932323
  C      -2.281856     -6.714436      4.366174
  C      -3.172375     -7.368760      3.321611
  H      -1.996521     -7.446978      5.132770
  H      -1.341370     -6.361397      3.913245
  H      -4.028691     -7.843198      3.818522
  H      -2.645568     -8.128306      2.717949
  H      -7.071235     -6.425533      2.356681
  H      -6.115785     -7.260950      3.595105
  H      -5.166136     -5.935637      0.999997
  H      -4.998347     -7.660190      1.445152
  H      -2.029511     -4.172668      0.422292
  H      -3.722892     -4.573985      0.084485
  H      -1.703746     -5.929767      1.920560
  H      -2.659895     -6.681547      0.612330
  C      -3.470601     -1.856141      0.233772
  C      -3.302518     -2.229572      1.708874
  C      -1.995580     -1.627398      2.312470
  C      -0.742399     -2.380731      1.967351
  C      -0.365645     -3.490975      2.734637
  C       0.751074     -4.254773      2.400766
  C       1.547323     -3.920475      1.298645
  C       2.799788     -4.705831      0.975774
  C       4.044018     -4.076131      1.572864
  C       4.993880     -3.447212      0.760163
  C       6.130022     -2.852710      1.315587
  C       6.331653     -2.881298      2.696056
  C       5.390027     -3.508157      3.517229
  C       4.257028     -4.097491      2.958386
  C       1.185159     -2.798185      0.540602
  C       0.056808     -2.044697      0.865049
  C      -7.744810     -5.410395      5.170493
  C      -7.033365     -4.509570      4.160803
  C      -7.997656     -3.954322      3.079586
  C      -8.896264     -2.878275      3.625024
  C     -10.201522     -3.149945      4.059221
  C     -10.999183     -2.148079      4.608085
  C     -10.523916     -0.835243      4.735005
  C     -11.399639      0.250057      5.325758
  C     -11.819815     -0.042525      6.750434
  C     -13.151255     -0.334811      7.066221
  C     -13.528419     -0.624495      8.380451
  C     -12.574609     -0.623072      9.398598
  C     -11.241659     -0.329833      9.094894
  C     -10.869643     -0.044739      7.781979
  C      -9.222427     -0.560610      4.299773
  C      -8.421647     -1.566443      3.755808
  C      -3.797274     -6.935747      6.912906
  C      -3.299624     -5.588986      6.379092
  C      -2.105000     -5.004120      7.184343
  C      -0.789430     -5.716423      7.015043
  C      -0.473704     -6.876896      7.740708
  C       0.731050     -7.546859      7.537119
  C       1.665726     -7.083459      6.599779
  C       2.991370     -7.787698      6.408730
  C       3.940332     -7.554082      7.567638
  C       4.308076     -8.598679      8.422628
  C       5.168720     -8.371861      9.500126
  C       5.673726     -7.092796      9.735238
  C       5.314159     -6.042185      8.885628
  C       4.453632     -6.272453      7.813376
  C       1.358676     -5.919586      5.887811
  C       0.155506     -5.245279      6.096033
  H      -4.398176     -2.274296     -0.180981
  H      -2.629254     -2.195300     -0.384463
  H      -3.525966     -0.761937      0.149327
  H      -4.135692     -1.751979      2.249503
  H      -1.920411     -0.578164      1.985859
  H      -2.111489     -1.639639      3.407255
  H      -0.971114     -3.765242      3.600997
  H       1.013554     -5.118381      3.016197
  H       2.920734     -4.775211     -0.115113
  H       2.692227     -5.731759      1.360862
  H       4.844917     -3.427742     -0.321956
  H       6.861528     -2.369751      0.665601
  H       7.220124     -2.421675      3.131285
  H       5.542813     -3.541488      4.597581
  H       3.522658     -4.578889      3.607970
  H       1.801194     -2.507413     -0.313482
  H      -0.203906     -1.176553      0.255047
  H      -7.037581     -5.776040      5.928571
  H      -8.540883     -4.849989      5.680135
  H      -8.208891     -6.279893      4.682279
  H      -6.638549     -3.635296      4.699282
  H      -7.375480     -3.541824      2.270157
  H      -8.598787     -4.774518      2.658333
  H     -10.596792     -4.163811      3.962821
  H     -12.009800     -2.386342      4.947011
  H     -10.853995      1.205552      5.288864
  H     -12.300653      0.371932      4.704587
  H     -13.902973     -0.330115      6.273425
  H     -14.571927     -0.847857      8.608622
  H     -12.867465     -0.845166     10.425761
  H     -10.491101     -0.320219      9.887349
  H      -9.826117      0.179897      7.547647
  H      -8.837967      0.459549      4.375783
  H      -7.413475     -1.327300      3.403663
  H      -4.676537     -7.263881      6.340427
  H      -3.033316     -7.721966      6.859875
  H      -4.091278     -6.831196      7.966669
  H      -4.125244     -4.874692      6.528645
  H      -1.983105     -3.957803      6.862119
  H      -2.398873     -4.992016      8.246778
  H      -1.179770     -7.253539      8.484051
  H       0.960352     -8.438496      8.125332
  H       3.453813     -7.426243      5.477188
  H       2.824624     -8.869230      6.293282
  H       3.919487     -9.603314      8.239862
  H       5.446589     -9.199130     10.155381
  H       6.347209     -6.914016     10.574662
  H       5.708586     -5.039576      9.059934
  H       4.171984     -5.445287      7.157237
  H       2.081562     -5.529818      5.167570
  H      -0.051104     -4.333816      5.531859
  N      -4.132841     -2.849376      4.661570
  N      -4.253733     -1.614728      5.282075
  H      -4.286826     -0.845318      4.586584
  H      -3.449469     -1.409269      5.906612
  H      -5.114777     -1.529136      5.863135
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.181898170584
  N      -3.406331     -3.674171      1.954140
  C      -2.966136     -4.534308      0.861542
  C      -2.678757     -5.920275      1.390735
  N      -3.692950     -6.291261      2.404509
  C      -5.003792     -6.628456      1.792094
  C      -6.094610     -6.436223      2.829435
  N      -5.861621     -5.170300      3.520612
  Mo     -4.049130     -4.448958      3.685017
  N      -3.059856     -5.633092      4.909540
  C      -2.303035     -6.741597      4.339097
  C      -3.178511     -7.383665      3.275652
  H      -2.021336     -7.478949      5.102804
  H      -1.359431     -6.379317      3.899303
  H      -4.037696     -7.872437      3.752279
  H      -2.642126     -8.129675      2.663247
  H      -7.072724     -6.442086      2.319440
  H      -6.105301     -7.277503      3.548497
  H      -5.163198     -5.928906      0.961481
  H      -4.988182     -7.656628      1.391411
  H      -2.039933     -4.153754      0.399876
  H      -3.731187     -4.566710      0.061925
  H      -1.704633     -5.920804      1.894757
  H      -2.652835     -6.668321      0.578952
  C      -3.475848     -1.837667      0.230414
  C      -3.308274     -2.228759      1.700708
  C      -1.999330     -1.634243      2.308053
  C      -0.748351     -2.386640      1.955267
  C      -0.385508     -3.515858      2.701471
  C       0.732574     -4.275280      2.364761
  C       1.544445     -3.918063      1.281323
  C       2.799382     -4.699801      0.958969
  C       4.026429     -4.124607      1.639682
  C       4.995129     -3.426911      0.910670
  C       6.114181     -2.883512      1.546130
  C       6.281070     -3.034610      2.922885
  C       5.321253     -3.732197      3.660761
  C       4.204648     -4.268419      3.022311
  C       1.194191     -2.779334      0.543721
  C       0.064232     -2.030033      0.870070
  C      -7.742970     -5.437144      5.134924
  C      -7.036123     -4.532499      4.125066
  C      -8.009065     -3.977348      3.051256
  C      -8.891621     -2.894029      3.608719
  C     -10.190146     -3.154761      4.066424
  C     -10.967468     -2.147338      4.633204
  C     -10.478069     -0.839976      4.754972
  C     -11.330688      0.250170      5.368131
  C     -11.719850     -0.042232      6.800862
  C     -13.043825     -0.333445      7.145899
  C     -13.391620     -0.623525      8.467616
  C     -12.415718     -0.623805      9.463923
  C     -11.089910     -0.332272      9.130933
  C     -10.747169     -0.046617      7.810650
  C      -9.183497     -0.575392      4.294077
  C      -8.403149     -1.586626      3.732225
  C      -3.831027     -6.990883      6.873960
  C      -3.352943     -5.633504      6.349994
  C      -2.183367     -5.031985      7.180858
  C      -0.855915     -5.721971      7.019524
  C      -0.518128     -6.868899      7.754920
  C       0.696222     -7.521496      7.552036
  C       1.617908     -7.052916      6.606085
  C       2.953892     -7.735317      6.409563
  C       3.921983     -7.447046      7.539070
  C       4.316762     -8.454266      8.425132
  C       5.195595     -8.177981      9.475491
  C       5.691785     -6.886624      9.651615
  C       5.305055     -5.872748      8.770591
  C       4.426507     -6.152203      7.725384
  C       1.289119     -5.900508      5.885862
  C       0.076954     -5.244443      6.091739
  H      -4.401287     -2.252081     -0.191302
  H      -2.632126     -2.167651     -0.389298
  H      -3.531988     -0.743042      0.157573
  H      -4.140522     -1.753716      2.246751
  H      -1.922239     -0.581744      1.992765
  H      -2.112206     -1.654699      3.402738
  H      -1.004705     -3.807581      3.551663
  H       0.983537     -5.154061      2.962567
  H       2.960249     -4.706724     -0.128590
  H       2.665851     -5.745147      1.277435
  H       4.874357     -3.311850     -0.168603
  H       6.860545     -2.344687      0.960703
  H       7.157301     -2.615946      3.419144
  H       5.447548     -3.864113      4.736785
  H       3.457167     -4.808325      3.606343
  H       1.820808     -2.472275     -0.296364
  H      -0.186583     -1.148164      0.276405
  H      -7.032836     -5.801507      5.890117
  H      -8.541732     -4.883542      5.646817
  H      -8.203756     -6.306611      4.644332
  H      -6.642024     -3.658070      4.663777
  H      -7.397249     -3.570731      2.231298
  H      -8.621914     -4.793769      2.639968
  H     -10.595978     -4.164569      3.975484
  H     -11.972789     -2.377450      4.991788
  H     -10.778666      1.201325      5.320563
  H     -12.244369      0.381663      4.768011
  H     -13.812921     -0.328118      6.370505
  H     -14.429646     -0.846287      8.718691
  H     -12.685754     -0.846368     10.496860
  H     -10.322129     -0.324149      9.906229
  H      -9.709239      0.176627      7.553100
  H      -8.788379      0.440709      4.364631
  H      -7.400950     -1.354994      3.359900
  H      -4.681890     -7.347471      6.277066
  H      -3.042130     -7.753510      6.850385
  H      -4.159946     -6.890413      7.917299
  H      -4.194257     -4.935804      6.485270
  H      -2.075659     -3.980602      6.871963
  H      -2.491809     -5.034831      8.238551
  H      -1.214397     -7.250405      8.504840
  H       0.941340     -8.403544      8.147781
  H       3.388691     -7.392941      5.457761
  H       2.808426     -8.822792      6.329165
  H       3.935124     -9.468372      8.288295
  H       5.494633     -8.976693     10.155848
  H       6.379416     -6.669778     10.469871
  H       5.692442     -4.860870      8.898868
  H       4.122855     -5.353559      7.044641
  H       2.002636     -5.506339      5.160141
  H      -0.147875     -4.344818      5.516539
  N      -4.118078     -2.876835      4.651043
  N      -4.279136     -1.618679      5.216179
  H      -4.286378     -0.881430      4.486798
  H      -3.506270     -1.384087      5.865333
  H      -5.166524     -1.517108      5.752809
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.183040525792
  N      -3.421433     -3.683465      1.924968
  C      -2.967767     -4.540113      0.838047
  C      -2.669672     -5.922846      1.373913
  N      -3.691491     -6.302436      2.377043
  C      -4.993681     -6.643759      1.748941
  C      -6.093642     -6.459284      2.779116
  N      -5.868891     -5.195764      3.469700
  Mo     -4.058629     -4.471000      3.659237
  N      -3.092155     -5.659819      4.895266
  C      -2.329772     -6.767257      4.332615
  C      -3.185777     -7.400813      3.249695
  H      -2.058587     -7.504664      5.100835
  H      -1.376886     -6.405289      3.910372
  H      -4.049925     -7.900626      3.704197
  H      -2.640228     -8.138979      2.635464
  H      -7.075116     -6.471567      2.274812
  H      -6.099274     -7.301713      3.498023
  H      -5.149115     -5.945628      0.917147
  H      -4.962791     -7.670803      1.345551
  H      -2.048076     -4.145485      0.374791
  H      -3.731769     -4.585425      0.036514
  H      -1.699145     -5.917822      1.884066
  H      -2.631207     -6.672115      0.563176
  C      -3.494070     -1.836031      0.217117
  C      -3.326332     -2.239955      1.683130
  C      -2.020170     -1.642241      2.295227
  C      -0.765255     -2.384923      1.936914
  C      -0.406902     -3.527583      2.666365
  C       0.719578     -4.274067      2.330719
  C       1.543624     -3.892279      1.264207
  C       2.805233     -4.663683      0.941290
  C       4.011379     -4.137510      1.694215
  C       4.984179     -3.366185      1.050852
  C       6.082380     -2.869298      1.756070
  C       6.226402     -3.143365      3.116042
  C       5.264021     -3.917425      3.768392
  C       4.167136     -4.404681      3.060792
  C       1.195349     -2.743283      0.543381
  C       0.058120     -2.005322      0.868859
  C      -7.757278     -5.470358      5.075482
  C      -7.043674     -4.561503      4.073214
  C      -8.017937     -4.000127      3.002361
  C      -8.878134     -2.906616      3.576367
  C     -10.169394     -3.150942      4.059782
  C     -10.916835     -2.137000      4.654166
  C     -10.404106     -0.839848      4.779289
  C     -11.223327      0.253124      5.429023
  C     -11.576623     -0.054348      6.866906
  C     -12.892987     -0.340442      7.243330
  C     -13.207310     -0.646613      8.569320
  C     -12.205404     -0.668866      9.538645
  C     -10.887004     -0.383246      9.174470
  C     -10.577680     -0.081058      7.849878
  C      -9.117471     -0.589677      4.288258
  C      -8.367477     -1.607093      3.698230
  C      -3.869876     -7.003871      6.865016
  C      -3.404947     -5.646650      6.330758
  C      -2.254339     -5.026284      7.176090
  C      -0.922297     -5.708145      7.028389
  C      -0.575433     -6.838209      7.783076
  C       0.642343     -7.487778      7.588211
  C       1.558543     -7.030575      6.633497
  C       2.897600     -7.706427      6.438096
  C       3.884035     -7.371726      7.537199
  C       4.288365     -8.342475      8.458156
  C       5.185173     -8.026656      9.481341
  C       5.689980     -6.732084      9.594641
  C       5.293365     -5.754012      8.678891
  C       4.396859     -6.072679      7.660548
  C       1.221542     -5.891211      5.896453
  C       0.006144     -5.240625      6.090584
  H      -4.412900     -2.255543     -0.212325
  H      -2.643463     -2.151763     -0.400847
  H      -3.559086     -0.741951      0.150114
  H      -4.162801     -1.771713      2.231273
  H      -1.947353     -0.584941      1.995148
  H      -2.131568     -1.669959      3.389758
  H      -1.037998     -3.840427      3.499391
  H       0.966579     -5.163047      2.914436
  H       3.001467     -4.613251     -0.138977
  H       2.656453     -5.724591      1.194564
  H       4.882182     -3.154630     -0.015278
  H       6.831657     -2.270252      1.237168
  H       7.087888     -2.761802      3.664630
  H       5.373760     -4.149591      4.829054
  H       3.420968     -5.011126      3.575387
  H       1.828550     -2.418882     -0.284687
  H      -0.190085     -1.114248      0.288554
  H      -7.051565     -5.836490      5.833247
  H      -8.562875     -4.925312      5.584336
  H      -8.212284     -6.337129      4.575730
  H      -6.652238     -3.690394      4.618558
  H      -7.414044     -3.599976      2.173694
  H      -8.646019     -4.807051      2.595220
  H     -10.593593     -4.152662      3.967400
  H     -11.916815     -2.354777      5.033755
  H     -10.661502      1.198227      5.377456
  H     -12.150983      0.406357      4.856066
  H     -13.682287     -0.319473      6.489346
  H     -14.239673     -0.865527      8.844686
  H     -12.449285     -0.904424     10.574876
  H     -10.099028     -0.392498      9.928734
  H      -9.545472      0.137315      7.567859
  H      -8.705562      0.419435      4.358510
  H      -7.372495     -1.386400      3.301808
  H      -4.696059     -7.392458      6.254391
  H      -3.062487     -7.747552      6.878322
  H      -4.227278     -6.894391      7.897614
  H      -4.255346     -4.958303      6.442560
  H      -2.154371     -3.974797      6.867174
  H      -2.572694     -5.025722      8.229960
  H      -1.265360     -7.211909      8.542623
  H       0.891209     -8.358516      8.198423
  H       3.311563     -7.395247      5.466335
  H       2.762652     -8.797220      6.396084
  H       3.899774     -9.358877      8.369770
  H       5.491558     -8.797388     10.189695
  H       6.391750     -6.484804     10.391551
  H       5.687118     -4.739946      8.758605
  H       4.084331     -5.301851      6.952726
  H       1.931205     -5.504119      5.164894
  H      -0.226503     -4.356800      5.494917
  N      -4.120276     -2.901669      4.629396
  N      -4.363051     -1.608001      5.078897
  H      -4.357541     -0.936246      4.288555
  H      -3.644256     -1.290623      5.750006
  H      -5.285518     -1.498022      5.551610
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.184368514635
  N      -3.446015     -3.700102      1.886877
  C      -2.984033     -4.546612      0.798115
  C      -2.676052     -5.929601      1.336567
  N      -3.702393     -6.319573      2.334232
  C      -4.998850     -6.665255      1.693218
  C      -6.108904     -6.486174      2.717553
  N      -5.883294     -5.227994      3.411363
  Mo     -4.075543     -4.499709      3.625847
  N      -3.121827     -5.693885      4.866180
  C      -2.355458     -6.801573      4.305505
  C      -3.199889     -7.424617      3.207433
  H      -2.090323     -7.541425      5.074253
  H      -1.393771     -6.442547      3.897295
  H      -4.066758     -7.932897      3.646648
  H      -2.652904     -8.158854      2.589612
  H      -7.095793     -6.498928      2.223128
  H      -6.113257     -7.333608      3.432073
  H      -5.152148     -5.969142      0.859936
  H      -4.954188     -7.690059      1.285035
  H      -2.073942     -4.135583      0.330047
  H      -3.748032     -4.603150     -0.004736
  H      -1.705807     -5.921738      1.846994
  H      -2.628613     -6.678513      0.525505
  C      -3.521387     -1.829217      0.210319
  C      -3.355691     -2.254869      1.669150
  C      -2.053154     -1.659617      2.295526
  C      -0.793386     -2.392869      1.932866
  C      -0.447740     -3.555407      2.640525
  C       0.685726     -4.292212      2.308563
  C       1.531078     -3.882003      1.268029
  C       2.799836     -4.644517      0.949413
  C       3.979030     -4.173276      1.776847
  C       4.963584     -3.345604      1.228015
  C       6.034941     -2.900730      2.005699
  C       6.141644     -3.283994      3.342770
  C       5.168428     -4.116060      3.900961
  C       4.097970     -4.550426      3.121257
  C       1.193992     -2.716142      0.570122
  C       0.048971     -1.986805      0.890706
  C      -7.783208     -5.502481      5.010407
  C      -7.054182     -4.590975      4.020239
  C      -8.024378     -4.011296      2.952323
  C      -8.855273     -2.905785      3.549565
  C     -10.140916     -3.127853      4.056179
  C     -10.851572     -2.105802      4.682225
  C     -10.307016     -0.823246      4.817861
  C     -11.086772      0.271777      5.509211
  C     -11.409338     -0.062692      6.947626
  C     -12.720916     -0.338133      7.349841
  C     -13.007547     -0.672262      8.675371
  C     -11.982674     -0.734178      9.618834
  C     -10.669122     -0.459774      9.229355
  C     -10.387511     -0.129047      7.904981
  C      -9.026673     -0.592729      4.298774
  C      -8.314225     -1.617769      3.676239
  C      -3.896474     -7.026569      6.844307
  C      -3.447290     -5.669280      6.299579
  C      -2.313580     -5.026781      7.153845
  C      -0.973702     -5.693560      7.013073
  C      -0.613200     -6.809220      7.780976
  C       0.614823     -7.445355      7.596765
  C       1.528320     -6.986325      6.641831
  C       2.878379     -7.641276      6.454453
  C       3.867589     -7.260845      7.534916
  C       4.285821     -8.200693      8.481899
  C       5.185978     -7.847127      9.489856
  C       5.680331     -6.545392      9.561545
  C       5.269299     -5.597713      8.620574
  C       4.369146     -5.953783      7.617184
  C       1.177994     -5.857927      5.892755
  C      -0.046759     -5.222679      6.073252
  H      -4.434386     -2.249686     -0.229908
  H      -2.663645     -2.130032     -0.406433
  H      -3.592242     -0.735195      0.152674
  H      -4.198577     -1.796134      2.219029
  H      -1.980104     -0.594359      2.024186
  H      -2.168709     -1.704320      3.389228
  H      -1.096017     -3.893654      3.449593
  H       0.921403     -5.195154      2.875485
  H       3.035523     -4.537817     -0.118765
  H       2.637219     -5.717598      1.134642
  H       4.891024     -3.048005      0.180241
  H       6.793599     -2.255788      1.560494
  H       6.983474     -2.942534      3.945727
  H       5.249654     -4.436445      4.941125
  H       3.345269     -5.206944      3.559031
  H       1.840509     -2.371074     -0.239081
  H      -0.189294     -1.081657      0.328260
  H      -7.085232     -5.880034      5.769704
  H      -8.591375     -4.962700      5.519371
  H      -8.239905     -6.360071      4.496728
  H      -6.660595     -3.729310      4.577716
  H      -7.425310     -3.615719      2.118012
  H      -8.671146     -4.801593      2.541104
  H     -10.591207     -4.117343      3.956060
  H     -11.848112     -2.306567      5.079836
  H     -10.511193      1.208980      5.461210
  H     -12.025586      0.456435      4.963660
  H     -13.527810     -0.287786      6.616201
  H     -14.036306     -0.882647      8.970331
  H     -12.204726     -0.992050     10.654690
  H      -9.863433     -0.500155      9.963616
  H      -9.358908      0.080353      7.603593
  H      -8.592139      0.406574      4.373902
  H      -7.325430     -1.412104      3.256726
  H      -4.705565     -7.443676      6.229542
  H      -3.074224     -7.754033      6.882581
  H      -4.270157     -6.913093      7.870673
  H      -4.306227     -4.991881      6.391075
  H      -2.229628     -3.974294      6.845287
  H      -2.634437     -5.023496      8.206096
  H      -1.295811     -7.185205      8.546319
  H       0.869741     -8.306563      8.217994
  H       3.279224     -7.350965      5.470280
  H       2.765600     -8.735427      6.439353
  H       3.904713     -9.222121      8.425094
  H       5.503169     -8.593972     10.218845
  H       6.384911     -6.268678     10.346251
  H       5.654377     -4.578309      8.668616
  H       4.044354     -5.206782      6.889433
  H       1.885835     -5.465597      5.162556
  H      -0.287535     -4.350400      5.463565
  N      -4.127553     -2.931151      4.602374
  N      -4.472994     -1.605662      4.869076
  H      -4.455861     -1.034885      4.000764
  H      -3.833227     -1.165351      5.547321
  H      -5.433380     -1.495749      5.263103
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.184712034916
  N      -3.440234     -3.694118      1.910475
  C      -2.974007     -4.521666      0.809810
  C      -2.662458     -5.909607      1.340662
  N      -3.695054     -6.311197      2.331629
  C      -4.984294     -6.662033      1.673074
  C      -6.112609     -6.488926      2.683598
  N      -5.886947     -5.238220      3.391078
  Mo     -4.085123     -4.504407      3.642266
  N      -3.121233     -5.698277      4.877271
  C      -2.350199     -6.806507      4.312830
  C      -3.190377     -7.420085      3.204884
  H      -2.091231     -7.555028      5.075723
  H      -1.379968     -6.452395      3.918247
  H      -4.058888     -7.931053      3.639303
  H      -2.646295     -8.155838      2.586501
  H      -7.098064     -6.495555      2.186538
  H      -6.127898     -7.346396      3.386915
  H      -5.131964     -5.965043      0.839214
  H      -4.928016     -7.682750      1.256691
  H      -2.070197     -4.096938      0.342416
  H      -3.733698     -4.580447      0.001851
  H      -1.692222     -5.902414      1.851822
  H      -2.606327     -6.653412      0.525549
  C      -3.543365     -1.801897      0.269672
  C      -3.358319     -2.243156      1.720507
  C      -2.048139     -1.648945      2.337229
  C      -0.789833     -2.373223      1.945644
  C      -0.405103     -3.522632      2.660185
  C       0.724831     -4.253243      2.299318
  C       1.521856     -3.857102      1.213351
  C       2.776412     -4.619605      0.839023
  C       4.004857     -4.107611      1.564203
  C       4.931439     -3.280847      0.918661
  C       6.050459     -2.796316      1.600978
  C       6.263740     -3.137359      2.937450
  C       5.350136     -3.968474      3.591782
  C       4.231516     -4.443733      2.906593
  C       1.146193     -2.705320      0.511494
  C       0.011158     -1.974765      0.868976
  C      -7.817147     -5.519255      4.963167
  C      -7.060929     -4.599497      4.000170
  C      -8.009220     -3.992612      2.923636
  C      -8.829599     -2.883280      3.532266
  C     -10.120204     -3.093992      4.032228
  C     -10.816972     -2.070546      4.674182
  C     -10.254223     -0.797968      4.833421
  C     -11.021241      0.291570      5.547767
  C     -11.347707     -0.076986      6.977490
  C     -12.664059     -0.347656      7.371889
  C     -12.956186     -0.715775      8.688005
  C     -11.932183     -0.817251      9.630447
  C     -10.614346     -0.547569      9.249406
  C     -10.327379     -0.182580      7.933956
  C      -8.969898     -0.576262      4.316449
  C      -8.271956     -1.602498      3.677491
  C      -3.910559     -7.041342      6.841868
  C      -3.453536     -5.681912      6.311796
  C      -2.325381     -5.045908      7.177528
  C      -0.987665     -5.722260      7.057109
  C      -0.655645     -6.843229      7.830255
  C       0.575111     -7.486815      7.680756
  C       1.522772     -7.026787      6.760042
  C       2.878095     -7.682412      6.621452
  C       3.820677     -7.317450      7.748365
  C       4.202776     -8.276255      8.694080
  C       5.058984     -7.941226      9.746823
  C       5.544605     -6.638560      9.866250
  C       5.167929     -5.671999      8.929170
  C       4.311253     -6.009690      7.880777
  C       1.200262     -5.892639      6.003505
  C      -0.028711     -5.253238      6.145499
  H      -4.459655     -2.223634     -0.164189
  H      -2.689881     -2.094417     -0.358566
  H      -3.618372     -0.707510      0.217277
  H      -4.201491     -1.791816      2.278425
  H      -1.980535     -0.578469      2.083777
  H      -2.146302     -1.704681      3.432667
  H      -1.017008     -3.857981      3.499038
  H       0.990583     -5.143559      2.874702
  H       2.937269     -4.548721     -0.246437
  H       2.641371     -5.688551      1.068245
  H       4.774380     -3.015828     -0.129240
  H       6.762573     -2.152866      1.081286
  H       7.142669     -2.764088      3.465084
  H       5.515044     -4.256570      4.631457
  H       3.525486     -5.101778      3.417298
  H       1.753438     -2.370328     -0.332478
  H      -0.256671     -1.080631      0.301119
  H      -7.135724     -5.916413      5.728658
  H      -8.629538     -4.983296      5.469347
  H      -8.273980     -6.362942      4.425886
  H      -6.671598     -3.752745      4.581581
  H      -7.397655     -3.592945      2.099965
  H      -8.661169     -4.766398      2.488773
  H     -10.586964     -4.074431      3.913727
  H     -11.818118     -2.262969      5.066071
  H     -10.438787      1.225946      5.519666
  H     -11.958719      0.499985      5.007152
  H     -13.469769     -0.267047      6.638699
  H     -13.988413     -0.921772      8.976116
  H     -12.158099     -1.101953     10.659074
  H      -9.809584     -0.618851      9.983228
  H      -9.295020      0.022921      7.640305
  H      -8.523458      0.417242      4.407024
  H      -7.281517     -1.403158      3.256457
  H      -4.720028     -7.453604      6.222621
  H      -3.092116     -7.774840      6.876796
  H      -4.286479     -6.939443      7.869372
  H      -4.309722     -5.001496      6.397536
  H      -2.236177     -3.992880      6.871827
  H      -2.655084     -5.037840      8.227031
  H      -1.357994     -7.220158      8.577814
  H       0.803268     -8.352140      8.307653
  H       3.321642     -7.385746      5.656930
  H       2.766144     -8.776867      6.588061
  H       3.827399     -9.297670      8.599160
  H       5.348517     -8.702525     10.473299
  H       6.214991     -6.375382     10.685711
  H       5.544878     -4.651436      9.015876
  H       4.010705     -5.247793      7.157415
  H       1.933242     -5.495517      5.299093
  H      -0.242817     -4.375810      5.531235
  N      -4.158368     -2.941352      4.642941
  N      -4.602843     -1.612762      4.732357
  H      -4.561670     -1.130324      3.808390
  H      -4.059884     -1.057990      5.412453
  H      -5.597634     -1.527235      5.044052
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.186516149573
  N      -3.431059     -3.680053      1.945635
  C      -2.966084     -4.509560      0.842723
  C      -2.657159     -5.897716      1.362361
  N      -3.688813     -6.299801      2.349020
  C      -4.979672     -6.644203      1.692883
  C      -6.102170     -6.481115      2.707674
  N      -5.885082     -5.230373      3.423303
  Mo     -4.084690     -4.494859      3.671662
  N      -3.119682     -5.699772      4.891379
  C      -2.343519     -6.797946      4.316909
  C      -3.182011     -7.412317      3.209921
  H      -2.079225     -7.551119      5.072267
  H      -1.381303     -6.430386      3.919980
  H      -4.048875     -7.927468      3.644029
  H      -2.630079     -8.140052      2.589232
  H      -7.082045     -6.489407      2.201105
  H      -6.113916     -7.340433      3.407375
  H      -5.129526     -5.936772      0.867332
  H      -4.930625     -7.662176      1.269804
  H      -2.054176     -4.094081      0.383607
  H      -3.722657     -4.558532      0.033285
  H      -1.688868     -5.891069      1.878822
  H      -2.600065     -6.635779      0.542520
  C      -3.497566     -1.805010      0.283856
  C      -3.325728     -2.231924      1.742035
  C      -2.014691     -1.644013      2.358696
  C      -0.760671     -2.375801      1.969354
  C      -0.383153     -3.525692      2.683331
  C       0.740612     -4.264957      2.321409
  C       1.540760     -3.873694      1.237489
  C       2.792797     -4.641800      0.869504
  C       4.014420     -4.153812      1.623641
  C       4.947221     -3.307705      1.012535
  C       6.058565     -2.841562      1.720019
  C       6.256810     -3.220732      3.048620
  C       5.336345     -4.071145      3.668016
  C       4.225580     -4.528337      2.958357
  C       1.174258     -2.718658      0.535059
  C       0.042989     -1.981839      0.892136
  C      -7.789755     -5.534301      5.013775
  C      -7.064544     -4.606539      4.036224
  C      -8.031267     -4.025988      2.963349
  C      -8.867969     -2.917446      3.548061
  C     -10.149581     -3.141845      4.066868
  C     -10.865041     -2.114867      4.681687
  C     -10.331157     -0.824051      4.792135
  C     -11.116427      0.274453      5.474787
  C     -11.420284     -0.044611      6.922323
  C     -12.725091     -0.333330      7.340716
  C     -12.995186     -0.655031      8.673841
  C     -11.960050     -0.690431      9.609106
  C     -10.653348     -0.401657      9.203597
  C     -10.388347     -0.083817      7.871521
  C      -9.057406     -0.590303      4.256615
  C      -8.339874     -1.620651      3.646105
  C      -3.910392     -7.096233      6.816250
  C      -3.464519     -5.719005      6.322191
  C      -2.347690     -5.091609      7.205158
  C      -0.995693     -5.734786      7.058062
  C      -0.635886     -6.876371      7.788918
  C       0.602603     -7.493742      7.602229
  C       1.530533     -6.987015      6.684274
  C       2.891989     -7.621543      6.505938
  C       3.847371     -7.272906      7.628888
  C       4.253815     -8.246908      8.548586
  C       5.120657     -7.924116      9.596551
  C       5.592990     -6.618533      9.737018
  C       5.193208     -5.637394      8.824638
  C       4.326292     -5.963199      7.781216
  C       1.180849     -5.833021      5.971375
  C      -0.056402     -5.218503      6.153232
  H      -4.416058     -2.222486     -0.150829
  H      -2.644641     -2.113248     -0.336567
  H      -3.562323     -0.709861      0.224125
  H      -4.167582     -1.763647      2.284844
  H      -1.943961     -0.577654      2.089641
  H      -2.112662     -1.694899      3.454519
  H      -0.995202     -3.852706      3.525974
  H       1.000660     -5.157474      2.896071
  H       2.972729     -4.549087     -0.211497
  H       2.641684     -5.712627      1.078433
  H       4.801488     -3.012506     -0.029239
  H       6.776009     -2.183078      1.226834
  H       7.129029     -2.861852      3.597287
  H       5.489321     -4.386716      4.701749
  H       3.513760     -5.199872      3.443644
  H       1.786243     -2.386714     -0.307016
  H      -0.218683     -1.085625      0.324239
  H      -7.091673     -5.912938      5.774009
  H      -8.604102     -5.004604      5.525356
  H      -8.236806     -6.392124      4.489914
  H      -6.683544     -3.747927      4.606773
  H      -7.427577     -3.633839      2.130037
  H      -8.673915     -4.819719      2.551882
  H     -10.592801     -4.137355      3.987957
  H     -11.857440     -2.318331      5.090517
  H     -10.552469      1.217996      5.406868
  H     -12.063581      0.440354      4.936794
  H     -13.539752     -0.302767      6.613195
  H     -14.018991     -0.875723      8.981186
  H     -12.168919     -0.938291     10.651002
  H      -9.839850     -0.421189      9.931292
  H      -9.364530      0.136843      7.558597
  H      -8.633614      0.415989      4.308515
  H      -7.359841     -1.411131      3.205565
  H      -4.704671     -7.503053      6.173798
  H      -3.083329     -7.819363      6.847383
  H      -4.305380     -7.017561      7.838846
  H      -4.331464     -5.049599      6.422831
  H      -2.278754     -4.026842      6.934730
  H      -2.678716     -5.132628      8.254405
  H      -1.327459     -7.291435      8.526301
  H       0.854128     -8.377388      8.193914
  H       3.315841     -7.291673      5.543747
  H       2.791686     -8.716055      6.448190
  H       3.889277     -9.270942      8.437755
  H       5.429063     -8.697143     10.302835
  H       6.271690     -6.364738     10.552850
  H       5.560369     -4.614495      8.926851
  H       4.008534     -5.189764      7.077405
  H       1.897397     -5.401801      5.269323
  H      -0.292767     -4.321264      5.577549
  N      -4.149911     -2.944720      4.693484
  N      -4.573817     -1.611913      4.856095
  H      -4.483937     -1.073164      3.968024
  H      -4.022825     -1.112616      5.573483
  H      -5.573992     -1.521553      5.145890
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.188206600132
  N      -3.435247     -3.682966      1.954188
  C      -2.959559     -4.535622      0.868933
  C      -2.651567     -5.912754      1.406527
  N      -3.690246     -6.299130      2.387216
  C      -4.973062     -6.656919      1.724385
  C      -6.103181     -6.487622      2.724555
  N      -5.908690     -5.225263      3.432730
  Mo     -4.116012     -4.472272      3.682222
  N      -3.131981     -5.639719      4.917980
  C      -2.356147     -6.749784      4.363470
  C      -3.186859     -7.392371      3.268850
  H      -2.096924     -7.489573      5.132422
  H      -1.396548     -6.385826      3.962704
  H      -4.055059     -7.899375      3.711196
  H      -2.623273     -8.129025      2.669540
  H      -7.070971     -6.509078      2.196871
  H      -6.117674     -7.337035      3.434387
  H      -5.117593     -5.958063      0.889697
  H      -4.920926     -7.680947      1.317486
  H      -2.037959     -4.135903      0.416864
  H      -3.706491     -4.594222      0.053515
  H      -1.690120     -5.892477      1.936881
  H      -2.582575     -6.661031      0.597221
  C      -3.426568     -1.836281      0.252400
  C      -3.291221     -2.241125      1.723298
  C      -1.991249     -1.662794      2.362197
  C      -0.736260     -2.403981      1.995715
  C      -0.386478     -3.562141      2.705981
  C       0.737184     -4.309388      2.361640
  C       1.571797     -3.910823      1.309362
  C       2.833265     -4.680278      0.983558
  C       4.011244     -4.237663      1.830520
  C       4.962371     -3.341740      1.327248
  C       6.027287     -2.909071      2.122232
  C       6.157931     -3.370807      3.433289
  C       5.218096     -4.270693      3.944647
  C       4.155016     -4.696581      3.147876
  C       1.236041     -2.743953      0.610100
  C       0.097822     -2.005480      0.942183
  C      -7.801134     -5.569979      5.022225
  C      -7.099873     -4.625054      4.045262
  C      -8.073721     -4.056404      2.975637
  C      -8.916026     -2.946043      3.543876
  C     -10.188552     -3.176516      4.084257
  C     -10.908743     -2.147641      4.689557
  C     -10.388362     -0.848296      4.770347
  C     -11.174520      0.254870      5.446956
  C     -11.453154     -0.039438      6.906023
  C     -12.747708     -0.336015      7.349204
  C     -12.994050     -0.636144      8.692197
  C     -11.944637     -0.641052      9.612286
  C     -10.647799     -0.343207      9.181555
  C     -10.406579     -0.047567      7.839983
  C      -9.125587     -0.609457      4.213444
  C      -8.402968     -1.641959      3.611617
  C      -3.905402     -7.014853      6.863340
  C      -3.456943     -5.642959      6.355220
  C      -2.321265     -5.017772      7.211236
  C      -0.969371     -5.652967      7.027750
  C      -0.589070     -6.811290      7.722464
  C       0.640598     -7.426425      7.480865
  C       1.538670     -6.901997      6.541189
  C       2.885094     -7.548693      6.297085
  C       3.890753     -7.226239      7.384906
  C       4.317999     -8.212838      8.281585
  C       5.231133     -7.911200      9.296023
  C       5.730584     -6.614311      9.424839
  C       5.311916     -5.621464      8.533439
  C       4.398709     -5.926367      7.524048
  C       1.172214     -5.728438      5.870317
  C      -0.056448     -5.115015      6.111441
  H      -4.340423     -2.251579     -0.194897
  H      -2.565345     -2.164313     -0.344737
  H      -3.478732     -0.740858      0.177976
  H      -4.138950     -1.744689      2.231416
  H      -1.910716     -0.600410      2.080588
  H      -2.110284     -1.709381      3.456728
  H      -1.018312     -3.888103      3.534526
  H       0.977689     -5.210044      2.931573
  H       3.078776     -4.543841     -0.080024
  H       2.654996     -5.755416      1.142013
  H       4.867782     -2.979954      0.300388
  H       6.760454     -2.211665      1.712546
  H       6.992632     -3.037221      4.052020
  H       5.318511     -4.647922      4.964559
  H       3.428381     -5.406326      3.550422
  H       1.877545     -2.404619     -0.206891
  H      -0.140007     -1.099506      0.378926
  H      -7.094032     -5.934288      5.781415
  H      -8.623326     -5.051717      5.535333
  H      -8.230661     -6.438466      4.500674
  H      -6.733416     -3.760643      4.617805
  H      -7.470136     -3.671034      2.139007
  H      -8.712249     -4.861075      2.579775
  H     -10.620089     -4.179115      4.032120
  H     -11.892901     -2.356430      5.115741
  H     -10.617905      1.200604      5.355240
  H     -12.131349      0.400992      4.921157
  H     -13.573511     -0.328433      6.633413
  H     -14.010402     -0.863370      9.019301
  H     -12.134947     -0.871754     10.661790
  H      -9.823104     -0.338373      9.897048
  H      -9.390252      0.180638      7.507769
  H      -8.713017      0.402564      4.241210
  H      -7.432449     -1.427787      3.151198
  H      -4.706093     -7.420740      6.228049
  H      -3.082673     -7.741951      6.893603
  H      -4.294896     -6.922299      7.887137
  H      -4.319212     -4.965575      6.469093
  H      -2.260486     -3.951178      6.945544
  H      -2.632302     -5.073481      8.267045
  H      -1.262097     -7.243424      8.467110
  H       0.908956     -8.326473      8.039778
  H       3.272867     -7.208964      5.323470
  H       2.768025     -8.641043      6.231934
  H       3.933000     -9.230567      8.179680
  H       5.554859     -8.693739      9.984909
  H       6.445807     -6.376825     10.214128
  H       5.700889     -4.605522      8.625283
  H       4.068417     -5.143590      6.836147
  H       1.864899     -5.282685      5.153004
  H      -0.309762     -4.199471      5.574181
  N      -4.208122     -2.920684      4.693916
  N      -4.682761     -1.585391      4.786210
  H      -4.553101     -1.074284      3.888520
  H      -4.176841     -1.049223      5.511213
  H      -5.699988     -1.518332      5.010143
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.189702772888
  N      -3.428764     -3.661011      1.938608
  C      -2.956456     -4.519610      0.852335
  C      -2.652548     -5.897529      1.389868
  N      -3.689767     -6.278003      2.372980
  C      -4.971861     -6.642363      1.712487
  C      -6.107020     -6.469220      2.705741
  N      -5.922196     -5.203848      3.418257
  Mo     -4.136988     -4.433708      3.661048
  N      -3.115560     -5.569047      4.893232
  C      -2.343576     -6.691036      4.347234
  C      -3.180603     -7.354832      3.268376
  H      -2.084223     -7.423752      5.122035
  H      -1.386412     -6.332630      3.938344
  H      -4.046201     -7.851061      3.728987
  H      -2.615809     -8.103024      2.684997
  H      -7.066100     -6.491609      2.162612
  H      -6.128347     -7.316955      3.416044
  H      -5.115150     -5.947214      0.874042
  H      -4.924652     -7.669124      1.312463
  H      -2.028720     -4.130436      0.404591
  H      -3.699630     -4.573666      0.034572
  H      -1.692241     -5.872923      1.922376
  H      -2.581535     -6.647320      0.582491
  C      -3.371291     -1.814958      0.228829
  C      -3.259448     -2.218817      1.704218
  C      -1.968493     -1.654260      2.365615
  C      -0.714629     -2.400019      2.001414
  C      -0.363810     -3.560279      2.706007
  C       0.751355     -4.314710      2.346046
  C       1.575523     -3.920760      1.284241
  C       2.823549     -4.701894      0.933574
  C       4.019426     -4.280038      1.766521
  C       4.945427     -3.352884      1.271048
  C       6.027845     -2.935586      2.050781
  C       6.200610     -3.444876      3.339688
  C       5.286756     -4.376641      3.841639
  C       4.205696     -4.787953      3.060590
  C       1.242812     -2.746983      0.594148
  C       0.113544     -2.001730      0.942188
  C      -7.792620     -5.597392      5.024429
  C      -7.118844     -4.630561      4.050559
  C      -8.105579     -4.064941      2.992344
  C      -8.957806     -2.964426      3.561180
  C     -10.214937     -3.215483      4.130572
  C     -10.946133     -2.194644      4.736077
  C     -10.452752     -0.882383      4.789505
  C     -11.249576      0.213459      5.467659
  C     -11.494551     -0.069342      6.936111
  C     -12.774261     -0.388817      7.406210
  C     -12.989807     -0.679566      8.756953
  C     -11.923578     -0.651617      9.657705
  C     -10.641484     -0.329468      9.199841
  C     -10.431005     -0.043545      7.850734
  C      -9.207436     -0.623642      4.203915
  C      -8.473481     -1.648466      3.600801
  C      -3.891699     -6.931113      6.849619
  C      -3.418540     -5.567499      6.339205
  C      -2.265279     -4.956864      7.179231
  C      -0.917807     -5.604337      7.000306
  C      -0.561363     -6.781232      7.678247
  C       0.667723     -7.400591      7.448437
  C       1.592024     -6.860114      6.541682
  C       2.939577     -7.514895      6.326907
  C       3.903209     -7.240949      7.466385
  C       4.290685     -8.263582      8.341319
  C       5.162260     -8.005945      9.403646
  C       5.659502     -6.716648      9.603552
  C       5.279628     -5.688175      8.734992
  C       4.407613     -5.949559      7.677856
  C       1.250113     -5.669460      5.887827
  C       0.017792     -5.054629      6.115610
  H      -4.284172     -2.223100     -0.227830
  H      -2.507332     -2.152800     -0.358375
  H      -3.413259     -0.718718      0.155674
  H      -4.111709     -1.707697      2.190148
  H      -1.879755     -0.592009      2.086357
  H      -2.103498     -1.709573      3.458464
  H      -0.985858     -3.884231      3.543177
  H       0.993551     -5.218546      2.910418
  H       3.055487     -4.552561     -0.131580
  H       2.635279     -5.776488      1.082796
  H       4.817301     -2.954616      0.261114
  H       6.741447     -2.214499      1.647055
  H       7.048456     -3.124346      3.947755
  H       5.421901     -4.790485      4.843271
  H       3.501228     -5.524795      3.455838
  H       1.877683     -2.409617     -0.229117
  H      -0.123857     -1.092510      0.383520
  H      -7.072702     -5.954990      5.775239
  H      -8.616408     -5.092559      5.549720
  H      -8.211838     -6.470435      4.501973
  H      -6.761326     -3.767420      4.631594
  H      -7.506051     -3.673324      2.155632
  H      -8.735901     -4.878722      2.601655
  H     -10.625906     -4.227833      4.100957
  H     -11.917557     -2.419587      5.183363
  H     -10.712923      1.168412      5.355229
  H     -12.219367      0.331686      4.959093
  H     -13.612857     -0.406196      6.705175
  H     -13.995074     -0.924765      9.105347
  H     -12.089706     -0.874809     10.713155
  H      -9.804007     -0.298156      9.900046
  H      -9.425873      0.204282      7.498147
  H      -8.818159      0.398193      4.207989
  H      -7.520925     -1.417804      3.110630
  H      -4.711065     -7.313129      6.222540
  H      -3.089652     -7.680798      6.865594
  H      -4.267332     -6.829776      7.878130
  H      -4.266318     -4.873640      6.465415
  H      -2.193136     -3.891769      6.910371
  H      -2.575557     -5.010852      8.236265
  H      -1.252751     -7.220737      8.401342
  H       0.920222     -8.313703      7.993732
  H       3.370610     -7.149130      5.381685
  H       2.811595     -8.603281      6.224646
  H       3.907989     -9.275501      8.184095
  H       5.455668     -8.816217     10.074127
  H       6.342419     -6.512670     10.430255
  H       5.666062     -4.677560      8.882606
  H       4.106598     -5.138421      7.009496
  H       1.961441     -5.209458      5.196727
  H      -0.218216     -4.121441      5.601036
  N      -4.252286     -2.884756      4.676681
  N      -4.786225     -1.554591      4.690923
  H      -4.629067     -1.068570      3.784083
  H      -4.331318     -0.973667      5.415772
  H      -5.815086     -1.522463      4.860644
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.190886156024
  N      -3.436345     -3.629346      1.950600
  C      -2.969289     -4.478835      0.853176
  C      -2.663965     -5.866314      1.372697
  N      -3.696317     -6.262715      2.353574
  C      -4.975095     -6.629947      1.691180
  C      -6.117509     -6.468411      2.678165
  N      -5.947951     -5.208301      3.403922
  Mo     -4.170395     -4.421732      3.652176
  N      -3.116941     -5.533162      4.875867
  C      -2.345602     -6.658885      4.330159
  C      -3.181669     -7.331514      3.253624
  H      -2.085939     -7.389168      5.107188
  H      -1.389228     -6.299383      3.919347
  H      -4.044033     -7.828550      3.718860
  H      -2.610407     -8.080293      2.677396
  H      -7.069826     -6.490139      2.121961
  H      -6.142340     -7.319952      3.383332
  H      -5.117692     -5.931035      0.856232
  H      -4.926136     -7.655330      1.287120
  H      -2.039554     -4.087046      0.411428
  H      -3.714257     -4.518231      0.036170
  H      -1.703847     -5.843542      1.904221
  H      -2.590933     -6.605092      0.555400
  C      -3.331653     -1.758715      0.267641
  C      -3.239619     -2.186275      1.738330
  C      -1.951268     -1.648132      2.422806
  C      -0.701384     -2.392945      2.043575
  C      -0.356646     -3.572052      2.717351
  C       0.751615     -4.324918      2.333536
  C       1.573428     -3.911231      1.277399
  C       2.810360     -4.697289      0.895046
  C       4.003910     -4.348149      1.763380
  C       4.919124     -3.366961      1.361456
  C       5.997023     -3.016007      2.178399
  C       6.176143     -3.647395      3.411365
  C       5.274175     -4.634480      3.818178
  C       4.197746     -4.979834      2.999890
  C       1.248876     -2.715811      0.621203
  C       0.127223     -1.971964      0.993542
  C      -7.807328     -5.650368      5.016525
  C      -7.152682     -4.665355      4.047969
  C      -8.150358     -4.107330      2.994930
  C      -9.003175     -3.007962      3.562534
  C     -10.242452     -3.265170      4.167714
  C     -10.974118     -2.242866      4.768975
  C     -10.500113     -0.922391      4.781627
  C     -11.297679      0.177169      5.452259
  C     -11.502695     -0.073630      6.932416
  C     -12.764852     -0.402995      7.440439
  C     -12.943460     -0.662843      8.802506
  C     -11.857218     -0.593835      9.676250
  C     -10.592443     -0.261382      9.180146
  C     -10.418686     -0.006221      7.820032
  C      -9.274361     -0.657884      4.160180
  C      -8.539212     -1.684527      3.561555
  C      -3.870042     -6.879103      6.854306
  C      -3.386386     -5.523572      6.330406
  C      -2.213666     -4.918901      7.148069
  C      -0.868598     -5.570025      6.962916
  C      -0.516375     -6.755654      7.628630
  C       0.716050     -7.367317      7.402509
  C       1.648196     -6.810896      6.513115
  C       3.000880     -7.458891      6.310737
  C       3.944085     -7.198538      7.470176
  C       4.322315     -8.232217      8.335334
  C       5.174310     -7.986512      9.415798
  C       5.660854     -6.698096      9.644138
  C       5.289707     -5.658451      8.785681
  C       4.437070     -5.907926      7.710378
  C       1.310451     -5.614252      5.870513
  C       0.073295     -5.007462      6.093711
  H      -4.245158     -2.149253     -0.201841
  H      -2.467254     -2.097328     -0.318100
  H      -3.361122     -0.661361      0.214867
  H      -4.091257     -1.667642      2.219116
  H      -1.853784     -0.581087      2.166286
  H      -2.096231     -1.728280      3.512268
  H      -0.976729     -3.911128      3.549616
  H       0.990957     -5.243703      2.874522
  H       3.055975     -4.490744     -0.157063
  H       2.600710     -5.774415      0.981833
  H       4.786453     -2.873313      0.395451
  H       6.702663     -2.251722      1.847442
  H       7.020602     -3.379291      4.048395
  H       5.415950     -5.144304      4.773481
  H       3.505067     -5.762867      3.318109
  H       1.882482     -2.362609     -0.195944
  H      -0.105320     -1.046974      0.459710
  H      -7.080404     -5.998998      5.764185
  H      -8.636891     -5.160268      5.545897
  H      -8.212508     -6.527463      4.491120
  H      -6.807620     -3.802241      4.637374
  H      -7.555948     -3.717184      2.154286
  H      -8.778201     -4.927413      2.613346
  H     -10.639349     -4.283194      4.168413
  H     -11.931441     -2.472485      5.242810
  H     -10.777365      1.136139      5.305035
  H     -12.281152      0.267223      4.965174
  H     -13.618988     -0.452054      6.760405
  H     -13.935547     -0.916007      9.180951
  H     -11.994595     -0.792905     10.740365
  H      -9.739683     -0.197546      9.858994
  H      -9.427047      0.250738      7.437926
  H      -8.901907      0.369516      4.130118
  H      -7.607272     -1.448735      3.036108
  H      -4.705734     -7.248502      6.241716
  H      -3.081125     -7.642365      6.859527
  H      -4.227591     -6.765969      7.887672
  H      -4.221182     -4.818967      6.469604
  H      -2.138489     -3.855936      6.874039
  H      -2.514085     -4.967676      8.208165
  H      -1.212481     -7.202515      8.342288
  H       0.969134     -8.285157      7.939060
  H       3.447568     -7.078375      5.379055
  H       2.876683     -8.545926      6.192257
  H       3.948670     -9.243656      8.156321
  H       5.460913     -8.805351     10.078398
  H       6.328331     -6.503456     10.485256
  H       5.667312     -4.648228      8.955581
  H       4.142228     -5.087845      7.050844
  H       2.026909     -5.141298      5.194698
  H      -0.161582     -4.066776      5.591988
  N      -4.316284     -2.892188      4.690483
  N      -4.909878     -1.575165      4.620181
  H      -4.736018     -1.123028      3.700121
  H      -4.508910     -0.953432      5.339170
  H      -5.944561     -1.586290      4.743038
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.192011211162
  N      -3.432373     -3.594053      1.947777
  C      -2.974076     -4.442407      0.845027
  C      -2.672946     -5.837243      1.358236
  N      -3.702048     -6.241950      2.338762
  C      -4.976122     -6.618863      1.676587
  C      -6.129149     -6.458354      2.653454
  N      -5.974019     -5.198035      3.381027
  Mo     -4.205582     -4.388690      3.626855
  N      -3.112467     -5.457772      4.855536
  C      -2.342519     -6.593711      4.323473
  C      -3.181490     -7.288613      3.259121
  H      -2.079958     -7.310770      5.112248
  H      -1.386631     -6.240476      3.903125
  H      -4.040178     -7.778912      3.737595
  H      -2.606804     -8.048130      2.700226
  H      -7.075224     -6.482568      2.085400
  H      -6.160381     -7.307993      3.360642
  H      -5.116506     -5.925709      0.836824
  H      -4.924869     -7.646816      1.277998
  H      -2.042285     -4.051781      0.406493
  H      -3.720776     -4.470081      0.028646
  H      -1.712120     -5.814949      1.887113
  H      -2.599461     -6.571189      0.536642
  C      -3.278522     -1.707183      0.282822
  C      -3.207890     -2.150323      1.749975
  C      -1.917899     -1.642465      2.455026
  C      -0.675339     -2.395384      2.066262
  C      -0.344701     -3.592032      2.716504
  C       0.754729     -4.349955      2.317004
  C       1.579906     -3.925500      1.267380
  C       2.806192     -4.721253      0.866531
  C       3.993180     -4.431454      1.766402
  C       4.908667     -3.419101      1.442419
  C       5.976709     -3.122010      2.294655
  C       6.145044     -3.838115      3.486173
  C       5.242971     -4.856393      3.814881
  C       4.177239     -5.149236      2.959914
  C       1.270260     -2.711998      0.636739
  C       0.158560     -1.962233      1.025458
  C      -7.826352     -5.684723      4.999137
  C      -7.187350     -4.684008      4.035640
  C      -8.196360     -4.134298      2.986241
  C      -9.053620     -3.042575      3.561261
  C     -10.276078     -3.313171      4.195614
  C     -11.011829     -2.296317      4.800210
  C     -10.559552     -0.967907      4.787621
  C     -11.362976      0.126391      5.458690
  C     -11.534138     -0.108920      6.945663
  C     -12.780503     -0.453082      7.482773
  C     -12.927906     -0.696699      8.851718
  C     -11.825865     -0.596837      9.702972
  C     -10.576752     -0.249774      9.177690
  C     -10.433941     -0.010515      7.810820
  C      -9.351099     -0.690257      4.138490
  C      -8.611380     -1.711603      3.536088
  C      -3.838542     -6.754309      6.877171
  C      -3.337128     -5.417832      6.319893
  C      -2.133739     -4.821061      7.101535
  C      -0.799945     -5.495626      6.916356
  C      -0.469632     -6.688581      7.581726
  C       0.757449     -7.312816      7.366473
  C       1.705000     -6.764957      6.487643
  C       3.051960     -7.429814      6.301417
  C       3.981419     -7.188415      7.475420
  C       4.341093     -8.232930      8.335200
  C       5.181639     -8.003729      9.428172
  C       5.675108     -6.721402      9.674657
  C       5.322214     -5.670916      8.821885
  C       4.480722     -5.903562      7.734026
  C       1.389393     -5.563969      5.843710
  C       0.157806     -4.942039      6.058192
  H      -4.195646     -2.077085     -0.195805
  H      -2.416406     -2.054215     -0.301168
  H      -3.289297     -0.609130      0.243316
  H      -4.053995     -1.619932      2.227037
  H      -1.803786     -0.571618      2.221387
  H      -2.076749     -1.741676      3.540566
  H      -0.967271     -3.939476      3.542978
  H       0.985736     -5.280978      2.841183
  H       3.067293     -4.477152     -0.174348
  H       2.576697     -5.797917      0.908199
  H       4.784395     -2.857862      0.510049
  H       6.683339     -2.332729      2.024235
  H       6.981262     -3.611310      4.151173
  H       5.375969     -5.431461      4.736568
  H       3.483613     -5.956899      3.214780
  H       1.907511     -2.350173     -0.173478
  H      -0.062464     -1.022985      0.511784
  H      -7.094370     -6.024644      5.745502
  H      -8.662020     -5.208944      5.530703
  H      -8.218713     -6.565025      4.470472
  H      -6.855188     -3.821415      4.632833
  H      -7.608157     -3.737800      2.144647
  H      -8.818249     -4.959506      2.605783
  H     -10.657315     -4.336964      4.213858
  H     -11.956384     -2.536113      5.294382
  H     -10.862005      1.092205      5.288721
  H     -12.357853      0.191590      4.990195
  H     -13.646899     -0.526029      6.820269
  H     -13.908023     -0.961404      9.253263
  H     -11.939000     -0.783309     10.772368
  H      -9.712025     -0.161745      9.838898
  H      -9.454575      0.258672      7.405921
  H      -8.995935      0.342574      4.088693
  H      -7.695883     -1.465596      2.986613
  H      -4.702447     -7.107321      6.293472
  H      -3.071781     -7.540715      6.868999
  H      -4.162577     -6.616598      7.919112
  H      -4.151120     -4.693481      6.467076
  H      -2.043548     -3.765643      6.804140
  H      -2.418713     -4.840423      8.167151
  H      -1.177659     -7.126091      8.289294
  H       0.997084     -8.234350      7.902672
  H       3.519036     -7.049786      5.379727
  H       2.914510     -8.514364      6.174125
  H       3.962544     -9.239900      8.142466
  H       5.453760     -8.830818     10.086555
  H       6.333547     -6.539909     10.525753
  H       5.705284     -4.665329      9.005906
  H       4.200898     -5.075080      7.078711
  H       2.117899     -5.097490      5.176478
  H      -0.060693     -3.995032      5.559478
  N      -4.405788     -2.869328      4.671598
  N      -5.060591     -1.570040      4.551134
  H      -4.882227     -1.134837      3.624485
  H      -4.706148     -0.918451      5.267834
  H      -6.096106     -1.630493      4.650677
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.192961237890
  N      -3.413810     -3.560132      1.979691
  C      -2.942446     -4.419557      0.890602
  C      -2.632031     -5.804063      1.419750
  N      -3.672348     -6.210462      2.385053
  C      -4.923875     -6.612244      1.698887
  C      -6.097111     -6.460296      2.647975
  N      -5.978643     -5.191872      3.367470
  Mo     -4.225465     -4.353187      3.639094
  N      -3.125606     -5.373668      4.903189
  C      -2.349809     -6.518206      4.400743
  C      -3.163259     -7.234779      3.333495
  H      -2.100142     -7.219795      5.206759
  H      -1.388351     -6.171284      3.990435
  H      -4.028393     -7.724046      3.801773
  H      -2.571246     -7.998602      2.798836
  H      -7.030421     -6.504864      2.061194
  H      -6.129554     -7.303664      3.362146
  H      -5.054968     -5.930155      0.847983
  H      -4.847597     -7.643563      1.313314
  H      -2.010366     -4.027530      0.455298
  H      -3.683170     -4.461395      0.070333
  H      -1.676719     -5.769010      1.959639
  H      -2.541609     -6.542776      0.603905
  C      -3.228953     -1.679310      0.313995
  C      -3.169335     -2.122551      1.781631
  C      -1.878572     -1.626718      2.489680
  C      -0.639977     -2.376364      2.083644
  C      -0.293096     -3.573319      2.724071
  C       0.807571     -4.320163      2.306808
  C       1.613344     -3.887216      1.246457
  C       2.838339     -4.673398      0.828173
  C       4.027697     -4.393538      1.724785
  C       4.911589     -3.347266      1.436639
  C       5.978480     -3.057017      2.288776
  C       6.177871     -3.813615      3.444238
  C       5.308648     -4.866150      3.736348
  C       4.243777     -5.152538      2.881372
  C       1.285792     -2.676200      0.623172
  C       0.176646     -1.934725      1.032617
  C      -7.822136     -5.727031      4.973495
  C      -7.207644     -4.709192      4.012702
  C      -8.231455     -4.189070      2.961699
  C      -9.103420     -3.104630      3.529237
  C     -10.301518     -3.388117      4.201568
  C     -11.044536     -2.374943      4.803509
  C     -10.625769     -1.037203      4.748699
  C     -11.435943      0.053523      5.417870
  C     -11.557963     -0.146427      6.914441
  C     -12.778362     -0.506375      7.497010
  C     -12.879548     -0.716865      8.875010
  C     -11.756798     -0.567316      9.689736
  C     -10.533239     -0.204235      9.118746
  C     -10.436489      0.001659      7.743131
  C      -9.444637     -0.746629      4.057869
  C      -8.697315     -1.764285      3.458548
  C      -3.858036     -6.582958      6.969204
  C      -3.326242     -5.279186      6.366857
  C      -2.096166     -4.701587      7.116543
  C      -0.792288     -5.434774      6.949972
  C      -0.506521     -6.621369      7.645897
  C       0.688439     -7.305899      7.433701
  C       1.644798     -6.828446      6.524590
  C       2.952995     -7.563659      6.328679
  C       3.930028     -7.320734      7.462555
  C       4.270353     -8.345210      8.353311
  C       5.157766     -8.111811      9.407401
  C       5.718450     -6.845817      9.582727
  C       5.385798     -5.815576      8.697909
  C       4.497476     -6.052074      7.649327
  C       1.375803     -5.630697      5.853684
  C       0.178531     -4.946406      6.069499
  H      -4.145921     -2.042487     -0.170125
  H      -2.366304     -2.032217     -0.265135
  H      -3.231061     -0.581158      0.273878
  H      -4.009342     -1.584338      2.257095
  H      -1.763672     -0.554717      2.263747
  H      -2.033625     -1.731996      3.575195
  H      -0.900016     -3.926043      3.559977
  H       1.056356     -5.250511      2.823201
  H       3.093487     -4.414571     -0.209366
  H       2.608971     -5.748983      0.855846
  H       4.762783     -2.753292      0.533693
  H       6.659270     -2.240856      2.046209
  H       7.013233     -3.592052      4.109057
  H       5.467798     -5.472527      4.628238
  H       3.577027     -5.987046      3.105928
  H       1.908770     -2.307846     -0.195363
  H      -0.057237     -0.994681      0.526974
  H      -7.084725     -6.045872      5.723948
  H      -8.674082     -5.274534      5.500065
  H      -8.186955     -6.618146      4.442754
  H      -6.900770     -3.838058      4.611627
  H      -7.657488     -3.793253      2.109976
  H      -8.842084     -5.029231      2.596960
  H     -10.656645     -4.419781      4.254273
  H     -11.968218     -2.625445      5.330007
  H     -10.965211      1.026219      5.209004
  H     -12.444675      0.083216      4.978045
  H     -13.661248     -0.618129      6.863273
  H     -13.840082     -0.994587      9.312218
  H     -11.834010     -0.727716     10.766096
  H      -9.652597     -0.077487      9.750962
  H      -9.476869      0.283612      7.302237
  H      -9.117881      0.292732      3.971453
  H      -7.809292     -1.508677      2.870644
  H      -4.736891     -6.927202      6.405629
  H      -3.113964     -7.389385      6.976312
  H      -4.164710     -6.406310      8.009392
  H      -4.115524     -4.524168      6.500278
  H      -1.966719     -3.662491      6.779207
  H      -2.375185     -4.669701      8.183085
  H      -1.225670     -7.008711      8.371010
  H       0.892990     -8.223424      7.991108
  H       3.407223     -7.240967      5.379930
  H       2.762151     -8.644351      6.246944
  H       3.839137     -9.339999      8.215963
  H       5.413708     -8.923312     10.091080
  H       6.413654     -6.661532     10.403318
  H       5.821745     -4.822958      8.826021
  H       4.234879     -5.239200      6.967828
  H       2.113988     -5.218131      5.162156
  H      -0.006639     -4.005668      5.547549
  N      -4.500728     -2.846904      4.671118
  N      -5.199215     -1.565869      4.548089
  H      -5.010989     -1.119806      3.630062
  H      -4.882075     -0.909669      5.274985
  H      -6.233129     -1.662686      4.610726
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.194320753851
  N      -3.403154     -3.525016      1.975431
  C      -2.940055     -4.385306      0.882261
  C      -2.634096     -5.775706      1.409525
  N      -3.673578     -6.188948      2.373870
  C      -4.917653     -6.606996      1.686693
  C      -6.102088     -6.456118      2.623795
  N      -5.998583     -5.184671      3.338659
  Mo     -4.257085     -4.317378      3.604768
  N      -3.124552     -5.287228      4.884809
  C      -2.348465     -6.441245      4.400587
  C      -3.160469     -7.184968      3.347023
  H      -2.094400     -7.125552      5.220324
  H      -1.387461     -6.101923      3.980503
  H      -4.023125     -7.667143      3.826441
  H      -2.563707     -7.960110      2.834384
  H      -7.030457     -6.507750      2.028819
  H      -6.138559     -7.296052      3.341977
  H      -5.047272     -5.935050      0.827789
  H      -4.833687     -7.641471      1.309915
  H      -2.006866     -3.994313      0.448398
  H      -3.681994     -4.418564      0.062342
  H      -1.677521     -5.740470      1.945925
  H      -2.542716     -6.511932      0.591375
  C      -3.180179     -1.627166      0.334083
  C      -3.132679     -2.087275      1.796172
  C      -1.834254     -1.627549      2.516377
  C      -0.604311     -2.387784      2.103825
  C      -0.277234     -3.596141      2.732786
  C       0.814203     -4.353776      2.313674
  C       1.629789     -3.922342      1.259845
  C       2.844790     -4.724165      0.840558
  C       4.023279     -4.486728      1.761249
  C       4.915238     -3.436139      1.526967
  C       5.969729     -3.184051      2.403995
  C       6.148390     -3.982457      3.531891
  C       5.271048     -5.038885      3.770977
  C       4.218921     -5.287907      2.889929
  C       1.321956     -2.700689      0.647325
  C       0.222667     -1.946649      1.060916
  C      -7.827074     -5.760423      4.955374
  C      -7.232986     -4.729143      3.995628
  C      -8.273030     -4.222192      2.951775
  C      -9.147699     -3.145708      3.530883
  C     -10.325625     -3.439730      4.233215
  C     -11.070788     -2.431361      4.840246
  C     -10.674538     -1.088303      4.762319
  C     -11.489561     -0.003458      5.433924
  C     -11.579338     -0.187405      6.933917
  C     -12.781893     -0.560213      7.544116
  C     -12.853386     -0.753896      8.925992
  C     -11.718535     -0.574814      9.716820
  C     -10.512618     -0.199293      9.118164
  C     -10.445378     -0.009965      7.738692
  C      -9.512807     -0.787461      4.044165
  C      -8.763429     -1.800184      3.438553
  C      -3.835345     -6.440161      6.986817
  C      -3.289086     -5.159333      6.350092
  C      -2.035684     -4.589501      7.068832
  C      -0.742170     -5.340974      6.899813
  C      -0.477327     -6.538992      7.585219
  C       0.710309     -7.236160      7.374883
  C       1.680386     -6.760731      6.479590
  C       2.981226     -7.508327      6.284938
  C       3.948793     -7.298821      7.432534
  C       4.278974     -8.347113      8.298580
  C       5.159381     -8.144039      9.364611
  C       5.722576     -6.885117      9.577065
  C       5.399287     -5.830900      8.717737
  C       4.518026     -6.036946      7.656993
  C       1.433941     -5.552035      5.821662
  C       0.244354     -4.854271      6.034905
  H      -4.104948     -1.964642     -0.152969
  H      -2.325899     -1.990721     -0.250846
  H      -3.159216     -0.529210      0.306874
  H      -3.959009     -1.539962      2.282686
  H      -1.700656     -0.553258      2.314605
  H      -1.999354     -1.749661      3.597887
  H      -0.892024     -3.947872      3.562569
  H       1.048291     -5.291356      2.823893
  H       3.119301     -4.451160     -0.187703
  H       2.595366     -5.794903      0.843452
  H       4.782542     -2.808390      0.646802
  H       6.657265     -2.364019      2.202830
  H       6.973726     -3.789985      4.216678
  H       5.413766     -5.676819      4.641275
  H       3.544360     -6.124542      3.072410
  H       1.952955     -2.334001     -0.165566
  H       0.004953     -0.997620      0.565766
  H      -7.082087     -6.069071      5.702312
  H      -8.683634     -5.324171      5.486682
  H      -8.180400     -6.654643      4.422996
  H      -6.937582     -3.857467      4.598571
  H      -7.712050     -3.819385      2.095102
  H      -8.878368     -5.067699      2.590402
  H     -10.665174     -4.475333      4.301521
  H     -11.979826     -2.689785      5.387361
  H     -11.040613      0.974451      5.203859
  H     -12.506748      0.003530      5.013549
  H     -13.674291     -0.694800      6.929149
  H     -13.800311     -1.041615      9.385050
  H     -11.772698     -0.722070     10.796136
  H      -9.622850     -0.049650      9.731618
  H      -9.499738      0.282267      7.275778
  H      -9.203384      0.255250      3.940504
  H      -7.892791     -1.537244      2.829216
  H      -4.736687     -6.767739      6.450914
  H      -3.114023     -7.266893      6.987113
  H      -4.109318     -6.241311      8.031465
  H      -4.059529     -4.387844      6.480825
  H      -1.896871     -3.559089      6.710189
  H      -2.296399     -4.530240      8.138241
  H      -1.206839     -6.923709      8.300983
  H       0.899833     -8.162218      7.923126
  H       3.450005     -7.171821      5.347924
  H       2.778573     -8.584550      6.178043
  H       3.845856     -9.336432      8.132439
  H       5.407559     -8.973812     10.028665
  H       6.411962     -6.724757     10.407267
  H       5.836811     -4.843422      8.875368
  H       4.262722     -5.205821      6.995536
  H       2.184449     -5.141241      5.143001
  H       0.078485     -3.904128      5.523068
  N      -4.606102     -2.828531      4.631150
  N      -5.365113     -1.579031      4.476323
  H      -5.173331     -1.130776      3.561055
  H      -5.098964     -0.908629      5.208175
  H      -6.391707     -1.733352      4.523927
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.195340344369
  N      -3.409734     -3.482965      1.999552
  C      -2.945873     -4.326775      0.892593
  C      -2.641641     -5.728831      1.397707
  N      -3.686807     -6.170046      2.345820
  C      -4.919967     -6.595972      1.645618
  C      -6.110420     -6.473426      2.579320
  N      -6.021342     -5.209445      3.304508
  Mo     -4.290842     -4.312255      3.583997
  N      -3.159018     -5.279303      4.876488
  C      -2.377952     -6.425196      4.387083
  C      -3.173973     -7.164101      3.318000
  H      -2.121451     -7.113026      5.204097
  H      -1.415083     -6.080777      3.972940
  H      -4.037486     -7.660025      3.780836
  H      -2.565724     -7.931148      2.806135
  H      -7.041560     -6.531619      1.988721
  H      -6.136505     -7.322392      3.288209
  H      -5.053971     -5.916467      0.793688
  H      -4.817244     -7.623780      1.254491
  H      -2.015090     -3.923549      0.464889
  H      -3.687914     -4.347209      0.072033
  H      -1.687092     -5.702066      1.935418
  H      -2.543545     -6.448001      0.564876
  C      -3.177327     -1.530733      0.428671
  C      -3.121102     -2.043384      1.871140
  C      -1.802226     -1.633908      2.591849
  C      -0.582020     -2.390568      2.147554
  C      -0.273665     -3.620687      2.744119
  C       0.815369     -4.376160      2.320596
  C       1.649332     -3.921871      1.290029
  C       2.866128     -4.722911      0.873774
  C       4.015183     -4.542392      1.843517
  C       4.917618     -3.484475      1.696920
  C       5.945193     -3.288561      2.618657
  C       6.088255     -4.150690      3.703818
  C       5.200624     -5.214442      3.856483
  C       4.174081     -5.405875      2.931705
  C       1.356265     -2.683639      0.704627
  C       0.258298     -1.929879      1.124831
  C      -7.827768     -5.828558      4.933313
  C      -7.261127     -4.783971      3.969874
  C      -8.324433     -4.302860      2.935488
  C      -9.184124     -3.216493      3.520555
  C     -10.339949     -3.491728      4.264587
  C     -11.064318     -2.467427      4.870351
  C     -10.668784     -1.127781      4.750453
  C     -11.463941     -0.027340      5.418510
  C     -11.509511     -0.173378      6.923375
  C     -12.691493     -0.535890      7.578365
  C     -12.721103     -0.692278      8.966249
  C     -11.564973     -0.485711      9.718372
  C     -10.379182     -0.121197      9.074917
  C     -10.353647      0.030779      7.689488
  C      -9.527583     -0.845852      3.992264
  C      -8.799224     -1.873865      3.387102
  C      -3.849941     -6.427854      6.980715
  C      -3.310981     -5.146557      6.338233
  C      -2.053656     -4.577530      7.058453
  C      -0.758903     -5.327297      6.887112
  C      -0.485015     -6.521971      7.574183
  C       0.703208     -7.218351      7.357797
  C       1.665159     -6.743833      6.455268
  C       2.971175     -7.476257      6.243120
  C       3.962670     -7.233948      7.362467
  C       4.336009     -8.264500      8.231576
  C       5.240881     -8.030512      9.270517
  C       5.784495     -6.758750      9.452458
  C       5.417271     -5.721468      8.590493
  C       4.512323     -5.958190      7.556592
  C       1.409796     -5.537004      5.797544
  C       0.222333     -4.840313      6.014444
  H      -4.112657     -1.834784     -0.059820
  H      -2.335854     -1.885674     -0.179499
  H      -3.137625     -0.433108      0.436270
  H      -3.922232     -1.507668      2.407714
  H      -1.655859     -0.552896      2.441674
  H      -1.958869     -1.798552      3.668329
  H      -0.902940     -3.986316      3.555648
  H       1.032602     -5.328303      2.810421
  H       3.177161     -4.414625     -0.134216
  H       2.603079     -5.789769      0.823892
  H       4.813614     -2.805946      0.849414
  H       6.641607     -2.460640      2.485511
  H       6.893982     -4.000990      4.422644
  H       5.316355     -5.902218      4.693719
  H       3.488965     -6.247041      3.046821
  H       1.999512     -2.301938     -0.091083
  H       0.055519     -0.964801      0.655662
  H      -7.070646     -6.122209      5.673378
  H      -8.690936     -5.416835      5.471627
  H      -8.166046     -6.727079      4.399117
  H      -6.982406     -3.908024      4.570475
  H      -7.787599     -3.908380      2.060127
  H      -8.935843     -5.152131      2.594543
  H     -10.680079     -4.524253      4.364320
  H     -11.957114     -2.710522      5.449948
  H     -11.024967      0.945440      5.149854
  H     -12.492685     -0.029849      5.026170
  H     -13.600976     -0.691586      6.994345
  H     -13.652368     -0.972121      9.460535
  H     -11.586872     -0.603342     10.802292
  H      -9.472911      0.049360      9.657825
  H      -9.424373      0.314802      7.190142
  H      -9.218602      0.192980      3.856171
  H      -7.946851     -1.626709      2.746995
  H      -4.753294     -6.759593      6.451068
  H      -3.124459     -7.251637      6.977204
  H      -4.115865     -6.232247      8.028256
  H      -4.080557     -4.374953      6.469521
  H      -1.915480     -3.547591      6.696960
  H      -2.308107     -4.509242      8.128139
  H      -1.207773     -6.907111      8.295975
  H       0.897492     -8.141419      7.908799
  H       3.410280     -7.141711      5.290073
  H       2.784337     -8.556392      6.151398
  H       3.917657     -9.263336      8.089470
  H       5.522832     -8.846717      9.937396
  H       6.492267     -6.575078     10.261697
  H       5.838627     -4.723993      8.725246
  H       4.221514     -5.140982      6.893254
  H       2.157303     -5.129592      5.114684
  H       0.056021     -3.894918      5.495159
  N      -4.725247     -2.864320      4.629609
  N      -5.534502     -1.664882      4.383226
  H      -5.316239     -1.225672      3.471116
  H      -5.354060     -0.977799      5.125105
  H      -6.550258     -1.890141      4.405613
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.196275248861
  N      -3.410542     -3.425609      2.027626
  C      -2.959499     -4.252900      0.900462
  C      -2.649945     -5.665565      1.381295
  N      -3.685926     -6.126484      2.329547
  C      -4.912095     -6.562497      1.627072
  C      -6.106600     -6.459695      2.559625
  N      -6.032827     -5.201413      3.297877
  Mo     -4.313541     -4.275861      3.581966
  N      -3.145377     -5.216618      4.864373
  C      -2.366298     -6.365927      4.370961
  C      -3.164144     -7.112404      3.305148
  H      -2.104185     -7.052987      5.187044
  H      -1.404940     -6.023537      3.950292
  H      -4.024014     -7.609309      3.774510
  H      -2.552138     -7.881219      2.800242
  H      -7.034511     -6.520981      1.964029
  H      -6.128948     -7.315783      3.259885
  H      -5.053020     -5.878742      0.779425
  H      -4.800838     -7.586340      1.227781
  H      -2.032332     -3.844289      0.470596
  H      -3.708563     -4.258595      0.086422
  H      -1.691724     -5.642611      1.911729
  H      -2.553291     -6.370048      0.536113
  C      -3.152771     -1.440736      0.501558
  C      -3.098084     -1.985633      1.931715
  C      -1.772932     -1.612801      2.659734
  C      -0.563160     -2.367485      2.184602
  C      -0.265678     -3.619094      2.741145
  C       0.811040     -4.374918      2.287219
  C       1.644824     -3.897869      1.266506
  C       2.848421     -4.701757      0.816841
  C       3.991009     -4.600945      1.807537
  C       4.898730     -3.534485      1.751577
  C       5.920661     -3.416215      2.695266
  C       6.052974     -4.366225      3.711901
  C       5.159989     -5.438444      3.773273
  C       4.138418     -5.551736      2.827224
  C       1.364932     -2.636874      0.723807
  C       0.276843     -1.884150      1.172229
  C      -7.807676     -5.879836      4.943653
  C      -7.280574     -4.817190      3.976992
  C      -8.366256     -4.373284      2.946213
  C      -9.242940     -3.294869      3.519432
  C     -10.365284     -3.578234      4.311699
  C     -11.103535     -2.554588      4.901547
  C     -10.757877     -1.207691      4.716302
  C     -11.569724     -0.108615      5.366580
  C     -11.558644     -0.196039      6.877231
  C     -12.704088     -0.574422      7.587370
  C     -12.680780     -0.675747      8.981049
  C     -11.507647     -0.397351      9.683644
  C     -10.358246     -0.016268      8.984841
  C     -10.385369      0.080636      7.593865
  C      -9.652623     -0.918477      3.908706
  C      -8.909326     -1.945884      3.319681
  C      -3.803783     -6.322942      7.000725
  C      -3.250338     -5.061347      6.329555
  C      -1.964119     -4.510047      7.014401
  C      -0.684035     -5.286719      6.845226
  C      -0.434429     -6.482583      7.540325
  C       0.746153     -7.196816      7.340598
  C       1.724686     -6.741134      6.445677
  C       3.024585     -7.491376      6.257809
  C       4.001790     -7.251690      7.391105
  C       4.356438     -8.282449      8.268445
  C       5.247923     -8.051353      9.319925
  C       5.797267     -6.782325      9.506180
  C       5.449138     -5.745083      8.635951
  C       4.557162     -5.978632      7.589648
  C       1.492048     -5.535861      5.775354
  C       0.312494     -4.820115      5.978124
  H      -4.095568     -1.720639      0.011998
  H      -2.320217     -1.796361     -0.118415
  H      -3.095827     -0.344014      0.531962
  H      -3.886082     -1.449146      2.485902
  H      -1.615464     -0.528392      2.546398
  H      -1.930540     -1.812094      3.730544
  H      -0.894378     -4.001284      3.545505
  H       1.020911     -5.343135      2.748306
  H       3.174667     -4.345494     -0.171683
  H       2.564015     -5.760041      0.707404
  H       4.803197     -2.787634      0.957070
  H       6.622239     -2.580474      2.633332
  H       6.854555     -4.277069      4.447843
  H       5.267962     -6.193398      4.556887
  H       3.447346     -6.399377      2.870549
  H       2.008411     -2.237861     -0.063179
  H       0.083645     -0.901679      0.735175
  H      -7.037149     -6.147568      5.679718
  H      -8.679903     -5.495187      5.487310
  H      -8.119890     -6.788885      4.411668
  H      -7.027696     -3.936533      4.579937
  H      -7.847669     -3.981230      2.058912
  H      -8.961256     -5.241671      2.625086
  H     -10.668726     -4.616385      4.461599
  H     -11.969377     -2.803703      5.519034
  H     -11.175196      0.867553      5.044529
  H     -12.610766     -0.163595      5.010511
  H     -13.626945     -0.785927      7.041924
  H     -13.584186     -0.968621      9.518708
  H     -11.488472     -0.471702     10.771921
  H      -9.439318      0.210571      9.528669
  H      -9.484536      0.378568      7.051252
  H      -9.385346      0.124058      3.719639
  H      -8.093434     -1.696375      2.633694
  H      -4.733365     -6.633938      6.501951
  H      -3.102777     -7.168573      6.981223
  H      -4.031360     -6.111141      8.055274
  H      -3.997311     -4.268828      6.470136
  H      -1.810702     -3.489992      6.630776
  H      -2.200340     -4.414926      8.086935
  H      -1.167700     -6.851531      8.260091
  H       0.922348     -8.118355      7.900319
  H       3.481872     -7.169387      5.309250
  H       2.826027     -8.570103      6.171887
  H       3.933449     -9.279058      8.123299
  H       5.514877     -8.867466      9.993337
  H       6.494720     -6.600790     10.325111
  H       5.875056     -4.749860      8.773947
  H       4.281944     -5.161497      6.919393
  H       2.252412     -5.143271      5.096633
  H       0.167306     -3.873531      5.454354
  N      -4.801745     -2.852591      4.655850
  N      -5.659924     -1.662819      4.451893
  H      -5.461731     -1.190224      3.551791
  H      -5.492203     -0.990511      5.212270
  H      -6.669158     -1.921247      4.470043
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.195685334649
  N      -3.383355     -3.425000      2.089362
  C      -2.922725     -4.263860      0.974656
  C      -2.601849     -5.662705      1.475417
  N      -3.644296     -6.113519      2.420180
  C      -4.852650     -6.569177      1.701832
  C      -6.053788     -6.470257      2.621395
  N      -6.002628     -5.203354      3.350092
  Mo     -4.293954     -4.253641      3.651727
  N      -3.144195     -5.182769      4.954950
  C      -2.357415     -6.336591      4.484450
  C      -3.133219     -7.091651      3.412478
  H      -2.110426     -7.019831      5.307843
  H      -1.388854     -5.999358      4.079530
  H      -4.000079     -7.588075      3.871748
  H      -2.509345     -7.862274      2.925054
  H      -6.974014     -6.549957      2.017602
  H      -6.071052     -7.320808      3.327946
  H      -4.991362     -5.892310      0.847075
  H      -4.723664     -7.594078      1.312182
  H      -2.000128     -3.856911      0.534055
  H      -3.672495     -4.292482      0.162935
  H      -1.645364     -5.631189      2.012133
  H      -2.497361     -6.376244      0.639227
  C      -3.173617     -1.469409      0.527051
  C      -3.083416     -1.984195      1.965750
  C      -1.754491     -1.571906      2.656641
  C      -0.544419     -2.316482      2.166794
  C      -0.185478     -3.536630      2.756918
  C       0.902730     -4.273206      2.291363
  C       1.677955     -3.809384      1.220562
  C       2.889575     -4.585454      0.749377
  C       4.081494     -4.394084      1.668787
  C       4.928865     -3.283173      1.516714
  C       6.006999     -3.082537      2.384156
  C       6.259233     -3.997384      3.416390
  C       5.427289     -5.113199      3.571401
  C       4.344339     -5.306133      2.706797
  C       1.332455     -2.582521      0.639660
  C       0.239700     -1.846862      1.104183
  C      -7.755820     -5.913815      4.997851
  C      -7.263051     -4.844222      4.021213
  C      -8.358929     -4.445007      2.982951
  C      -9.259187     -3.365924      3.515712
  C     -10.369246     -3.644778      4.328676
  C     -11.126298     -2.616101      4.885527
  C     -10.813811     -1.268363      4.644758
  C     -11.643538     -0.163229      5.264440
  C     -11.605903     -0.191798      6.778944
  C     -12.729146     -0.575324      7.522911
  C     -12.679901     -0.624967      8.919771
  C     -11.502593     -0.288298      9.591700
  C     -10.375413      0.099164      8.858757
  C     -10.428461      0.144129      7.465035
  C      -9.723687     -0.984905      3.814208
  C      -8.960381     -2.017367      3.258976
  C      -3.838939     -6.232425      7.106544
  C      -3.258483     -4.992213      6.417062
  C      -1.963488     -4.465826      7.097254
  C      -0.715079     -5.294041      6.942386
  C      -0.521288     -6.490801      7.652157
  C       0.615859     -7.271829      7.449294
  C       1.604645     -6.885589      6.532461
  C       2.847781     -7.724550      6.332988
  C       3.874306     -7.514457      7.430847
  C       4.178666     -8.538069      8.336587
  C       5.114249     -8.337508      9.356092
  C       5.761008     -7.106447      9.480349
  C       5.466178     -6.077807      8.579678
  C       4.529366     -6.280429      7.565705
  C       1.431981     -5.673699      5.849605
  C       0.295727     -4.890114      6.062324
  H      -4.120569     -1.774019      0.057738
  H      -2.345183     -1.829834     -0.096645
  H      -3.130323     -0.370803      0.531263
  H      -3.867575     -1.447928      2.524924
  H      -1.621146     -0.487403      2.509626
  H      -1.882534     -1.746787      3.737423
  H      -0.773158     -3.908347      3.598035
  H       1.166111     -5.216154      2.777151
  H       3.151037     -4.258614     -0.269386
  H       2.640893     -5.658353      0.699450
  H       4.740989     -2.567634      0.706681
  H       6.658974     -2.213847      2.248638
  H       7.106168     -3.846661      4.090729
  H       5.632264     -5.839565      4.365442
  H       3.700707     -6.187313      2.827444
  H       1.929986     -2.194126     -0.188786
  H      -0.002467     -0.888430      0.636869
  H      -6.976580     -6.149768      5.736651
  H      -8.640654     -5.549828      5.538472
  H      -8.038327     -6.838756      4.474941
  H      -7.039356     -3.951944      4.620049
  H      -7.850235     -4.071448      2.081202
  H      -8.937073     -5.335827      2.693478
  H     -10.647744     -4.683328      4.523386
  H     -11.980017     -2.861360      5.522565
  H     -11.277596      0.809224      4.898758
  H     -12.688617     -0.256935      4.928014
  H     -13.655120     -0.832809      7.001188
  H     -13.566395     -0.923186      9.483687
  H     -11.463271     -0.321964     10.682272
  H      -9.453673      0.371868      9.378076
  H      -9.544455      0.447405      6.896320
  H      -9.483759      0.056443      3.581692
  H      -8.156856     -1.776052      2.553940
  H      -4.773143     -6.539022      6.610556
  H      -3.150692     -7.089294      7.101908
  H      -4.066498     -5.999167      8.157745
  H      -3.990056     -4.178688      6.541778
  H      -1.775288     -3.455934      6.700389
  H      -2.204625     -4.353394      8.168489
  H      -1.268169     -6.815312      8.380571
  H       0.742925     -8.196992      8.017503
  H       3.292226     -7.466222      5.360945
  H       2.577147     -8.790736      6.292803
  H       3.678379     -9.505225      8.239528
  H       5.339635     -9.147308     10.053071
  H       6.493834     -6.948130     10.273831
  H       5.969555     -5.112845      8.668213
  H       4.299000     -5.469659      6.869408
  H       2.202797     -5.334486      5.149990
  H       0.193460     -3.942118      5.531425
  N      -4.812699     -2.803558      4.706299
  N      -5.676893     -1.608360      4.502427
  H      -5.465340     -1.123464      3.610203
  H      -5.530195     -0.930906      5.267776
  H      -6.688915     -1.861365      4.484158
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.197231414179
  N      -3.403257     -3.399934      2.061928
  C      -2.926738     -4.230638      0.947754
  C      -2.596155     -5.629313      1.443380
  N      -3.648026     -6.100843      2.368388
  C      -4.838080     -6.572880      1.630717
  C      -6.053587     -6.495034      2.529429
  N      -6.032115     -5.233969      3.266649
  Mo     -4.343418     -4.252950      3.585011
  N      -3.184879     -5.144966      4.907857
  C      -2.390565     -6.297012      4.452381
  C      -3.143669     -7.064160      3.374010
  H      -2.152552     -6.972887      5.284679
  H      -1.418200     -5.957457      4.059152
  H      -4.013017     -7.566293      3.820572
  H      -2.504896     -7.831318      2.900257
  H      -6.964439     -6.582750      1.912040
  H      -6.069903     -7.349203      3.231508
  H      -4.971450     -5.897505      0.774274
  H      -4.685585     -7.595502      1.242458
  H      -2.004066     -3.811358      0.519094
  H      -3.671277     -4.258793      0.131257
  H      -1.646135     -5.592260      1.991355
  H      -2.474667     -6.335229      0.602405
  C      -3.163190     -1.411841      0.544722
  C      -3.092137     -1.960289      1.971949
  C      -1.765202     -1.582645      2.685968
  C      -0.553714     -2.317379      2.187160
  C      -0.209072     -3.553690      2.748870
  C       0.878048     -4.284554      2.276902
  C       1.668285     -3.798912      1.227517
  C       2.878341     -4.575140      0.754718
  C       4.045314     -4.445170      1.712456
  C       4.891493     -3.330209      1.657422
  C       5.941378     -3.183594      2.564262
  C       6.165693     -4.155984      3.540484
  C       5.335056     -5.275870      3.599448
  C       4.281892     -5.416211      2.693624
  C       1.338233     -2.555494      0.674841
  C       0.245631     -1.825101      1.146363
  C      -7.768472     -6.006552      4.903925
  C      -7.295112     -4.910809      3.947221
  C      -8.402641     -4.496656      2.930553
  C      -9.273825     -3.410844      3.496732
  C     -10.355861     -3.679266      4.348129
  C     -11.078271     -2.644403      4.937501
  C     -10.757140     -1.300586      4.693309
  C     -11.546795     -0.187917      5.349058
  C     -11.451434     -0.219149      6.859561
  C     -12.548358     -0.589339      7.645931
  C     -12.445194     -0.641369      9.038634
  C     -11.239823     -0.320497      9.663765
  C     -10.138342      0.053578      8.888258
  C     -10.245179      0.100939      7.498902
  C      -9.694835     -1.027239      3.825734
  C      -8.965988     -2.065794      3.237678
  C      -3.869565     -6.141822      7.084551
  C      -3.280279     -4.924330      6.364621
  C      -1.976897     -4.392441      7.025538
  C      -0.734192     -5.233401      6.900989
  C      -0.551162     -6.416900      7.635004
  C       0.586333     -7.203042      7.459042
  C       1.585423     -6.835001      6.547065
  C       2.830915     -7.675100      6.372642
  C       3.850040     -7.446083      7.471509
  C       4.156515     -8.454585      8.391750
  C       5.087182     -8.234200      9.410903
  C       5.725885     -6.998464      9.520233
  C       5.427911     -5.984243      8.605167
  C       4.496345     -6.206747      7.591715
  C       1.423598     -5.635532      5.843157
  C       0.288548     -4.846182      6.028270
  H      -4.107596     -1.695431      0.059413
  H      -2.332725     -1.762640     -0.081330
  H      -3.110370     -0.314589      0.576252
  H      -3.872792     -1.435579      2.546101
  H      -1.625335     -0.495445      2.575694
  H      -1.904225     -1.789322      3.758797
  H      -0.808173     -3.940989      3.573802
  H       1.130318     -5.241106      2.740764
  H       3.173723     -4.212589     -0.240468
  H       2.610935     -5.637848      0.652560
  H       4.724531     -2.568084      0.894118
  H       6.591882     -2.310445      2.503756
  H       6.989978     -4.046703      4.246045
  H       5.518138     -6.045970      4.349190
  H       3.640982     -6.299701      2.738105
  H       1.948042     -2.150577     -0.136155
  H       0.014926     -0.853682      0.702797
  H      -6.982756     -6.248079      5.633369
  H      -8.654624     -5.665368      5.456314
  H      -8.043654     -6.923569      4.364229
  H      -7.076960     -4.027966      4.562360
  H      -7.906086     -4.117727      2.024781
  H      -8.997445     -5.376282      2.640992
  H     -10.640171     -4.714712      4.546708
  H     -11.910472     -2.881718      5.603929
  H     -11.182943      0.779936      4.971755
  H     -12.604419     -0.266408      5.053456
  H     -13.496219     -0.834543      7.161390
  H     -13.311749     -0.929098      9.636124
  H     -11.158583     -0.355976     10.751034
  H      -9.194809      0.314209      9.370926
  H      -9.381608      0.394091      6.896320
  H      -9.448432      0.011246      3.591280
  H      -8.183013     -1.830655      2.509483
  H      -4.813818     -6.439351      6.607663
  H      -3.196284     -7.008607      7.084408
  H      -4.076601     -5.888479      8.133741
  H      -4.001161     -4.101251      6.474951
  H      -1.777331     -3.399168      6.595204
  H      -2.216471     -4.237699      8.090845
  H      -1.305687     -6.724004      8.361873
  H       0.706865     -8.117031      8.045848
  H       3.282357     -7.430416      5.399613
  H       2.562162     -8.741644      6.345993
  H       3.662716     -9.425586      8.306521
  H       5.314793     -9.032688     10.119311
  H       6.454468     -6.825164     10.313688
  H       5.924696     -5.015372      8.682272
  H       4.262957     -5.407390      6.884430
  H       2.202680     -5.311531      5.148650
  H       0.194311     -3.908226      5.479042
  N      -4.935815     -2.848632      4.620529
  N      -5.844256     -1.712381      4.328765
  H      -5.619660     -1.247177      3.432722
  H      -5.771232     -1.015522      5.082646
  H      -6.833676     -2.032529      4.286571
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.197676467550
  N      -3.451026     -3.417355      2.008907
  C      -2.978832     -4.226829      0.879216
  C      -2.657639     -5.635597      1.346487
  N      -3.711395     -6.118229      2.262445
  C      -4.911926     -6.563770      1.522922
  C      -6.119172     -6.499898      2.436212
  N      -6.080641     -5.256538      3.199568
  Mo     -4.385032     -4.289558      3.527394
  N      -3.234319     -5.235338      4.817889
  C      -2.441470     -6.372494      4.331398
  C      -3.203565     -7.108878      3.238125
  H      -2.201578     -7.070012      5.145850
  H      -1.469063     -6.023462      3.944179
  H      -4.070508     -7.621527      3.675897
  H      -2.570626     -7.863868      2.738047
  H      -7.039855     -6.568380      1.829995
  H      -6.131656     -7.369693      3.119627
  H      -5.048726     -5.866689      0.685307
  H      -4.768479     -7.577243      1.107685
  H      -2.055572     -3.801976      0.456734
  H      -3.725685     -4.235909      0.063628
  H      -1.711292     -5.615021      1.898007
  H      -2.539176     -6.326276      0.492277
  C      -3.191119     -1.400575      0.531170
  C      -3.127279     -1.978675      1.947021
  C      -1.796221     -1.632550      2.676482
  C      -0.578909     -2.370851      2.194715
  C      -0.270168     -3.618546      2.751886
  C       0.828903     -4.353786      2.321414
  C       1.676074     -3.858400      1.320753
  C       2.912818     -4.632606      0.911778
  C       4.003432     -4.536168      1.959196
  C       4.847730     -3.421247      2.009565
  C       5.818152     -3.304099      3.004139
  C       5.961517     -4.304390      3.965956
  C       5.131365     -5.424010      3.921858
  C       4.160770     -5.535975      2.925324
  C       1.377923     -2.606273      0.766951
  C       0.267407     -1.873636      1.194322
  C      -7.788432     -6.048796      4.860765
  C      -7.331621     -4.942837      3.907380
  C      -8.460018     -4.521612      2.915442
  C      -9.299994     -3.421120      3.501141
  C     -10.346634     -3.670372      4.400732
  C     -11.034006     -2.622966      5.009078
  C     -10.712897     -1.285301      4.735800
  C     -11.460141     -0.159504      5.416655
  C     -11.287015     -0.175389      6.919796
  C     -12.342046     -0.534908      7.765706
  C     -12.165972     -0.575384      9.151146
  C     -10.928817     -0.253510      9.709174
  C      -9.868739      0.110278      8.874018
  C     -10.048268      0.146238      7.492026
  C      -9.689108     -1.030769      3.817824
  C      -8.994585     -2.081958      3.210853
  C      -3.893685     -6.313907      6.963036
  C      -3.342095     -5.059533      6.278525
  C      -2.062348     -4.493185      6.962833
  C      -0.777090     -5.267292      6.823103
  C      -0.535353     -6.460837      7.523524
  C       0.643978     -7.180177      7.332642
  C       1.630887     -6.729224      6.445043
  C       2.925933     -7.488339      6.259489
  C       3.922517     -7.221680      7.369454
  C       4.276114     -8.227120      8.275579
  C       5.184896     -7.973449      9.306489
  C       5.753237     -6.706713      9.442481
  C       5.406692     -5.694816      8.542454
  C       4.497467     -5.951148      7.517029
  C       1.409340     -5.520509      5.777209
  C       0.231053     -4.801470      5.969796
  H      -4.136387     -1.666041      0.038699
  H      -2.362551     -1.745166     -0.100765
  H      -3.128683     -0.305016      0.584523
  H      -3.904232     -1.458483      2.532211
  H      -1.643092     -0.545193      2.591921
  H      -1.950454     -1.859118      3.742447
  H      -0.909383     -4.010253      3.542743
  H       1.047502     -5.318061      2.786923
  H       3.282461     -4.247569     -0.049208
  H       2.652466     -5.690964      0.762530
  H       4.741151     -2.634535      1.261329
  H       6.468718     -2.429556      3.025522
  H       6.722860     -4.216337      4.741298
  H       5.248814     -6.215978      4.661288
  H       3.520734     -6.418163      2.889133
  H       2.029925     -2.194300     -0.006433
  H       0.066377     -0.893849      0.755611
  H      -6.988878     -6.300210      5.571037
  H      -8.662067     -5.714112      5.435442
  H      -8.077206     -6.958990      4.317213
  H      -7.102452     -4.067250      4.528416
  H      -7.983934     -4.155004      1.994135
  H      -9.074704     -5.394075      2.646366
  H     -10.629451     -4.700803      4.624321
  H     -11.837054     -2.845220      5.714892
  H     -11.109123      0.800981      5.009750
  H     -12.532153     -0.232971      5.176503
  H     -13.314442     -0.781340      7.333957
  H     -13.000559     -0.855132      9.795626
  H     -10.790714     -0.280177     10.790690
  H      -8.900720      0.371793      9.304265
  H      -9.217062      0.431328      6.842506
  H      -9.446099      0.002570      3.559487
  H      -8.243679     -1.861690      2.445726
  H      -4.823497     -6.631520      6.472535
  H      -3.190856     -7.156767      6.945758
  H      -4.116437     -6.095193      8.016458
  H      -4.091863     -4.266899      6.406092
  H      -1.905944     -3.478830      6.565967
  H      -2.313033     -4.380561      8.030089
  H      -1.276499     -6.828912      8.235082
  H       0.809482     -8.103365      7.892970
  H       3.369039     -7.197959      5.292778
  H       2.722276     -8.568174      6.211096
  H       3.837413     -9.221886      8.169637
  H       5.450582     -8.770234     10.003080
  H       6.464348     -6.507281     10.245211
  H       5.847682     -4.701415      8.640804
  H       4.224304     -5.153482      6.823288
  H       2.175430     -5.132677      5.103697
  H       0.094317     -3.853506      5.446826
  N      -4.938046     -2.894538      4.588463
  N      -5.837192     -1.753061      4.308851
  H      -5.594780     -1.268893      3.427720
  H      -5.768447     -1.072037      5.074973
  H      -6.829610     -2.061776      4.241455
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.197909184746
  N      -3.463990     -3.423221      2.011930
  C      -2.990850     -4.229651      0.879723
  C      -2.669189     -5.640227      1.345683
  N      -3.723520     -6.125480      2.260610
  C      -4.921515     -6.575493      1.519288
  C      -6.132353     -6.513971      2.429625
  N      -6.097271     -5.271482      3.195658
  Mo     -4.404636     -4.297415      3.522570
  N      -3.236730     -5.224194      4.813146
  C      -2.448712     -6.368241      4.330768
  C      -3.214197     -7.110119      3.242204
  H      -2.210292     -7.062738      5.148426
  H      -1.474679     -6.026263      3.940577
  H      -4.080870     -7.618947      3.685104
  H      -2.582768     -7.869664      2.747192
  H      -7.051473     -6.582350      1.820751
  H      -6.146618     -7.385222      3.111167
  H      -5.058308     -5.879877      0.680487
  H      -4.774917     -7.588853      1.104836
  H      -2.068276     -3.802786      0.457765
  H      -3.737420     -4.237977      0.063768
  H      -1.723453     -5.618994      1.897511
  H      -2.548940     -6.329836      0.490924
  C      -3.202411     -1.398581      0.544078
  C      -3.141302     -1.982853      1.957339
  C      -1.812634     -1.639825      2.692807
  C      -0.591462     -2.371787      2.209882
  C      -0.277248     -3.620158      2.763077
  C       0.827855     -4.347400      2.333338
  C       1.675390     -3.843180      1.337090
  C       2.919305     -4.607753      0.930238
  C       4.008361     -4.497896      1.978248
  C       4.840573     -3.373146      2.027163
  C       5.809093     -3.243590      3.022493
  C       5.962375     -4.240882      3.986902
  C       5.144243     -5.369967      3.944424
  C       4.175670     -5.494622      2.946834
  C       1.370901     -2.590973      0.786539
  C       0.254650     -1.866409      1.213269
  C      -7.804843     -6.077369      4.853941
  C      -7.349717     -4.965882      3.905956
  C      -8.478242     -4.543262      2.913814
  C      -9.311766     -3.436435      3.496794
  C     -10.352015     -3.675976      4.406730
  C     -11.032478     -2.621959      5.011571
  C     -10.710826     -1.287089      4.724591
  C     -11.450848     -0.154535      5.402029
  C     -11.265939     -0.159607      6.903914
  C     -12.316072     -0.508163      7.760757
  C     -12.129500     -0.538733      9.145220
  C     -10.886558     -0.217857      9.691313
  C      -9.831322      0.135108      8.845205
  C     -10.021366      0.161234      7.464206
  C      -9.693981     -1.042272      3.796139
  C      -9.006352     -2.100141      3.192440
  C      -3.876245     -6.263732      6.982816
  C      -3.316806     -5.026415      6.273652
  C      -2.019943     -4.467120      6.932288
  C      -0.744527     -5.258638      6.796831
  C      -0.516262     -6.449357      7.506955
  C       0.655413     -7.182997      7.322551
  C       1.648300     -6.749567      6.432552
  C       2.935126     -7.524286      6.254721
  C       3.930478     -7.264787      7.367533
  C       4.271584     -8.271887      8.276862
  C       5.179393     -8.024910      9.310412
  C       5.759317     -6.763235      9.445923
  C       5.425239     -5.749757      8.542848
  C       4.516906     -5.999351      7.514790
  C       1.440737     -5.543525      5.755433
  C       0.269921     -4.810340      5.941350
  H      -4.146401     -1.663316      0.048630
  H      -2.372151     -1.739414     -0.087882
  H      -3.141510     -0.303160      0.602056
  H      -3.919520     -1.466460      2.544341
  H      -1.661132     -0.551417      2.618219
  H      -1.971114     -1.874784      3.756339
  H      -0.915862     -4.018368      3.551107
  H       1.051871     -5.311491      2.797003
  H       3.285629     -4.222714     -0.032296
  H       2.669167     -5.669289      0.784435
  H       4.725806     -2.588502      1.276950
  H       6.450348     -2.361511      3.042724
  H       6.722046     -4.142957      4.763165
  H       5.269415     -6.159340      4.686317
  H       3.544703     -6.384121      2.912121
  H       2.022904     -2.171986      0.016912
  H       0.049747     -0.885731      0.778153
  H      -7.005439     -6.329815      5.564062
  H      -8.679503     -5.747207      5.429512
  H      -8.091244     -6.985847      4.306400
  H      -7.123748     -4.093503      4.532202
  H      -8.002016     -4.181828      1.990580
  H      -9.096988     -5.413965      2.648078
  H     -10.635977     -4.703854      4.640592
  H     -11.830882     -2.836633      5.725089
  H     -11.101673      0.802329      4.984812
  H     -12.524989     -0.228129      5.170862
  H     -13.292871     -0.753801      7.338268
  H     -12.960376     -0.809962      9.798253
  H     -10.740203     -0.236828     10.772004
  H      -8.858837      0.395845      9.266080
  H      -9.193908      0.438072      6.806209
  H      -9.451636     -0.011527      3.526642
  H      -8.262495     -1.887984      2.418042
  H      -4.820875     -6.570317      6.513545
  H      -3.189128     -7.119630      6.961106
  H      -4.074882     -6.030380      8.038165
  H      -4.052758     -4.221431      6.401119
  H      -1.854288     -3.462463      6.514894
  H      -2.257988     -4.330352      7.999746
  H      -1.261069     -6.803389      8.221798
  H       0.810559     -8.103418      7.890371
  H       3.385371     -7.243124      5.288374
  H       2.719141     -8.601957      6.209824
  H       3.823718     -9.262653      8.171342
  H       5.435167     -8.822857     10.009450
  H       6.469659     -6.568949     10.250669
  H       5.875156     -4.760291      8.640934
  H       4.253599     -5.200470      6.818633
  H       2.211822     -5.168650      5.080084
  H       0.144520     -3.864188      5.412016
  N      -4.973907     -2.906263      4.581897
  N      -5.922475     -1.800226      4.313431
  H      -5.705293     -1.307434      3.430338
  H      -5.869574     -1.113628      5.076353
  H      -6.903813     -2.145350      4.253841
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.198562179869
  N      -3.464257     -3.392716      2.034227
  C      -2.981248     -4.196616      0.903877
  C      -2.631236     -5.598100      1.377988
  N      -3.679918     -6.093827      2.296883
  C      -4.863756     -6.572099      1.550510
  C      -6.079332     -6.528403      2.455394
  N      -6.067786     -5.285140      3.222806
  Mo     -4.393628     -4.268325      3.550237
  N      -3.215020     -5.167196      4.846059
  C      -2.418141     -6.314138      4.383463
  C      -3.167982     -7.066182      3.292854
  H      -2.190067     -7.004833      5.208066
  H      -1.438390     -5.975268      4.004498
  H      -4.035557     -7.575666      3.734603
  H      -2.527631     -7.827212      2.811911
  H      -6.993673     -6.611750      1.841377
  H      -6.083866     -7.400414      3.136057
  H      -5.009563     -5.883198      0.707149
  H      -4.695481     -7.583972      1.141842
  H      -2.071184     -3.755940      0.469545
  H      -3.733826     -4.227991      0.094261
  H      -1.683484     -5.560953      1.927853
  H      -2.502820     -6.289156      0.525994
  C      -3.246448     -1.374715      0.556154
  C      -3.159209     -1.946621      1.971986
  C      -1.825593     -1.578250      2.682637
  C      -0.606575     -2.297136      2.176573
  C      -0.263017     -3.537608      2.730681
  C       0.838931     -4.256250      2.276060
  C       1.650659     -3.750776      1.251974
  C       2.887869     -4.506507      0.813570
  C       4.003925     -4.395085      1.835098
  C       4.813097     -3.248922      1.882988
  C       5.809792     -3.118208      2.853443
  C       6.014651     -4.136826      3.793148
  C       5.219517     -5.286750      3.750338
  C       4.221407     -5.412287      2.778764
  C       1.317991     -2.505645      0.701207
  C       0.206438     -1.789143      1.153922
  C      -7.753635     -6.147892      4.879309
  C      -7.328618     -5.019407      3.937030
  C      -8.467719     -4.622420      2.942094
  C      -9.315248     -3.515648      3.504255
  C     -10.337070     -3.749784      4.438239
  C     -11.028658     -2.692224      5.024202
  C     -10.737581     -1.358759      4.694617
  C     -11.489231     -0.222211      5.353480
  C     -11.273071     -0.183126      6.852100
  C     -12.298719     -0.529818      7.740306
  C     -12.083074     -0.519500      9.121800
  C     -10.835022     -0.158875      9.633366
  C      -9.804192      0.193005      8.755670
  C     -10.023258      0.178240      7.377844
  C      -9.740515     -1.120169      3.742906
  C      -9.040936     -2.181770      3.157414
  C      -3.854975     -6.143407      7.043280
  C      -3.277464     -4.932075      6.303327
  C      -1.961994     -4.393727      6.937775
  C      -0.717015     -5.236275      6.824791
  C      -0.544893     -6.425375      7.553254
  C       0.598789     -7.207963      7.393348
  C       1.618297     -6.828786      6.507693
  C       2.870308     -7.664917      6.357514
  C       3.861698     -7.437500      7.482676
  C       4.141930     -8.450995      8.406998
  C       5.045106     -8.237207      9.452479
  C       5.682407     -7.002397      9.585102
  C       5.410167     -5.983252      8.666994
  C       4.505885     -6.199394      7.626840
  C       1.467759     -5.623353      5.811212
  C       0.324837     -4.840348      5.976992
  H      -4.192980     -1.657001      0.073300
  H      -2.418259     -1.711920     -0.081502
  H      -3.198801     -0.277668      0.603570
  H      -3.936213     -1.439000      2.568707
  H      -1.691939     -0.487280      2.600162
  H      -1.959598     -1.811813      3.750775
  H      -0.877513     -3.936021      3.538385
  H       1.089484     -5.213703      2.739947
  H       3.228531     -4.113877     -0.156985
  H       2.637933     -5.569868      0.669028
  H       4.657682     -2.448329      1.151331
  H       6.432762     -2.219613      2.873929
  H       6.796074     -4.038500      4.550231
  H       5.384334     -6.091678      4.473114
  H       3.607139     -6.318590      2.745335
  H       1.942856     -2.086122     -0.090824
  H      -0.021904     -0.814337      0.715307
  H      -6.946786     -6.382806      5.587625
  H      -8.635593     -5.842639      5.458756
  H      -8.017687     -7.061756      4.328758
  H      -7.127121     -4.148411      4.572979
  H      -7.998827     -4.268946      2.011857
  H      -9.075171     -5.505722      2.692460
  H     -10.599031     -4.775956      4.705441
  H     -11.812497     -2.901994      5.756151
  H     -11.167890      0.729999      4.902998
  H     -12.566531     -0.324824      5.146269
  H     -13.279500     -0.806373      7.344618
  H     -12.895312     -0.789929      9.799442
  H     -10.666044     -0.145906     10.711597
  H      -8.828246      0.485246      9.149419
  H      -9.214805      0.455304      6.695335
  H      -9.523123     -0.092163      3.440531
  H      -8.311290     -1.976956      2.366362
  H      -4.818205     -6.434166      6.598843
  H      -3.189560     -7.017731      7.017936
  H      -4.025808     -5.889632      8.100092
  H      -3.994266     -4.106210      6.421745
  H      -1.763431     -3.407802      6.489365
  H      -2.194451     -4.217994      8.001913
  H      -1.311341     -6.740751      8.264226
  H       0.708239     -8.126424      7.975512
  H       3.345873     -7.421389      5.394066
  H       2.603656     -8.732183      6.326858
  H       3.648894     -9.420902      8.303588
  H       5.252502     -9.039594     10.163131
  H       6.389591     -6.833495     10.399035
  H       5.905613     -5.015045      8.762491
  H       4.292821     -5.395775      6.917897
  H       2.260077     -5.289415      5.135940
  H       0.241493     -3.896724      5.435685
  N      -5.001916     -2.855590      4.591227
  N      -5.957201     -1.746895      4.318667
  H      -5.756907     -1.265823      3.423651
  H      -5.903100     -1.052400      5.078193
  H      -6.943580     -2.089239      4.274105
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.199139307921
  N      -3.481691     -3.366200      2.054228
  C      -2.986836     -4.154405      0.917582
  C      -2.624304     -5.556956      1.377688
  N      -3.675389     -6.074420      2.280077
  C      -4.844613     -6.557668      1.516070
  C      -6.068228     -6.540970      2.409579
  N      -6.081106     -5.309054      3.194405
  Mo     -4.423604     -4.269206      3.544089
  N      -3.242111     -5.159510      4.843207
  C      -2.434438     -6.297559      4.379389
  C      -3.164451     -7.048040      3.274197
  H      -2.211145     -6.992246      5.201934
  H      -1.453072     -5.949363      4.013635
  H      -4.031301     -7.570970      3.701170
  H      -2.509295     -7.797640      2.795040
  H      -6.975739     -6.627547      1.785849
  H      -6.067624     -7.421821      3.078624
  H      -4.990461     -5.859798      0.680117
  H      -4.659240     -7.562263      1.096743
  H      -2.079500     -3.700754      0.491226
  H      -3.737233     -4.183799      0.106138
  H      -1.681452     -5.516648      1.935612
  H      -2.482054     -6.235800      0.517984
  C      -3.261377     -1.323206      0.612779
  C      -3.170776     -1.920803      2.017619
  C      -1.834388     -1.568636      2.729734
  C      -0.618095     -2.280539      2.208793
  C      -0.270663     -3.525287      2.749719
  C       0.832066     -4.236566      2.287010
  C       1.639459     -3.719999      1.265360
  C       2.877537     -4.469179      0.819207
  C       3.979935     -4.398135      1.858577
  C       4.763693     -3.240966      1.985063
  C       5.747121     -3.148662      2.972490
  C       5.964768     -4.217738      3.850266
  C       5.195593     -5.378764      3.728475
  C       4.209600     -5.465477      2.740869
  C       1.301602     -2.471733      0.725554
  C       0.190455     -1.761429      1.188415
  C      -7.735267     -6.240878      4.844380
  C      -7.343826     -5.086854      3.918744
  C      -8.499398     -4.701134      2.938239
  C      -9.333238     -3.583874      3.499566
  C     -10.321692     -3.797802      4.473277
  C     -10.996138     -2.728340      5.056931
  C     -10.720501     -1.402524      4.686338
  C     -11.451943     -0.252094      5.343572
  C     -11.179209     -0.172234      6.831121
  C     -12.166306     -0.504997      7.766586
  C     -11.897888     -0.457031      9.137766
  C     -10.635049     -0.072111      9.591297
  C      -9.642355      0.266074      8.665914
  C      -9.913969      0.213658      7.298681
  C      -9.757396     -1.184480      3.696052
  C      -9.074956     -2.258084      3.112146
  C      -3.869470     -6.128221      7.045375
  C      -3.297512     -4.918170      6.298907
  C      -1.980534     -4.376719      6.927118
  C      -0.736152     -5.220728      6.820628
  C      -0.569045     -6.411797      7.546721
  C       0.573503     -7.196047      7.389002
  C       1.596952     -6.816276      6.508591
  C       2.847654     -7.654155      6.359038
  C       3.844747     -7.419069      7.477477
  C       4.128945     -8.425618      8.407712
  C       5.037694     -8.204679      9.446597
  C       5.676534     -6.969625      9.566598
  C       5.400098     -5.957191      8.642587
  C       4.490351     -6.180447      7.609025
  C       1.452150     -5.608128      5.815991
  C       0.310174     -4.823811      5.979209
  H      -4.209135     -1.595813      0.127049
  H      -2.435158     -1.649071     -0.033011
  H      -3.212498     -0.227339      0.680388
  H      -3.941735     -1.423295      2.629551
  H      -1.699996     -0.476698      2.664240
  H      -1.965239     -1.818862      3.794419
  H      -0.882833     -3.931216      3.555268
  H       1.086506     -5.197215      2.741771
  H       3.233690     -4.047273     -0.133073
  H       2.622823     -5.525289      0.636747
  H       4.598476     -2.401048      1.302291
  H       6.350012     -2.240601      3.054540
  H       6.736267     -4.149620      4.620222
  H       5.371320     -6.222338      4.401820
  H       3.615701     -6.380246      2.645722
  H       1.922836     -2.044428     -0.065036
  H      -0.041341     -0.783373      0.759355
  H      -6.917546     -6.469853      5.541859
  H      -8.618832     -5.965303      5.436160
  H      -7.983906     -7.150666      4.280313
  H      -7.159039     -4.222480      4.568912
  H      -8.046693     -4.361335      1.995134
  H      -9.113409     -5.586082      2.712077
  H     -10.571661     -4.817704      4.773287
  H     -11.753941     -2.922389      5.819753
  H     -11.152185      0.688879      4.856502
  H     -12.535587     -0.364256      5.180134
  H     -13.158626     -0.800353      7.416428
  H     -12.680613     -0.717065      9.852892
  H     -10.425044     -0.029671     10.661354
  H      -8.655245      0.577385      9.014033
  H      -9.135542      0.480487      6.578482
  H      -9.553292     -0.163768      3.361993
  H      -8.372725     -2.070183      2.292912
  H      -4.835634     -6.419371      6.608517
  H      -3.204026     -7.002021      7.015846
  H      -4.032025     -5.872905      8.102850
  H      -4.014680     -4.092656      6.417479
  H      -1.780608     -3.394519      6.471370
  H      -2.213173     -4.192560      7.989732
  H      -1.339473     -6.727871      8.252847
  H       0.678819     -8.116502      7.968627
  H       3.318162     -7.417151      5.391685
  H       2.580372     -8.721334      6.337414
  H       3.634776     -9.395822      8.314254
  H       5.248240     -9.001831     10.162016
  H       6.387985     -6.795281     10.375478
  H       5.896523     -4.988699      8.728332
  H       4.273899     -5.381871      6.895658
  H       2.247929     -5.274420      5.144959
  H       0.230614     -3.878705      5.440231
  N      -5.068275     -2.881147      4.590867
  N      -6.069994     -1.813628      4.307140
  H      -5.853351     -1.303991      3.433097
  H      -6.070504     -1.130516      5.077802
  H      -7.036973     -2.197458      4.213094
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.199793761145
  N      -3.524525     -3.365935      2.078232
  C      -3.017107     -4.131017      0.931048
  C      -2.640979     -5.536942      1.369091
  N      -3.692110     -6.080862      2.254655
  C      -4.850776     -6.563320      1.475042
  C      -6.079281     -6.577526      2.361341
  N      -6.111644     -5.362600      3.171138
  Mo     -4.469380     -4.303963      3.543602
  N      -3.285188     -5.199283      4.836110
  C      -2.464931     -6.322870      4.361110
  C      -3.178245     -7.063356      3.237779
  H      -2.243849     -7.027982      5.175292
  H      -1.483223     -5.960993      4.009902
  H      -4.042222     -7.602996      3.649005
  H      -2.509973     -7.797309      2.752487
  H      -6.982318     -6.661553      1.730634
  H      -6.072446     -7.471338      3.012755
  H      -4.999545     -5.851550      0.651523
  H      -4.651093     -7.557822      1.038405
  H      -2.113989     -3.660558      0.514326
  H      -3.766020     -4.155441      0.118202
  H      -1.702770     -5.496102      1.934219
  H      -2.485913     -6.199032      0.498464
  C      -3.317376     -1.292910      0.677995
  C      -3.220387     -1.918976      2.070019
  C      -1.885948     -1.571783      2.787057
  C      -0.662588     -2.261560      2.253078
  C      -0.296904     -3.508244      2.777258
  C       0.820911     -4.193248      2.311564
  C       1.624351     -3.648047      1.301716
  C       2.881150     -4.366156      0.856827
  C       3.955837     -4.324910      1.925889
  C       4.682724     -3.147478      2.155830
  C       5.638150     -3.084683      3.171777
  C       5.885009     -4.204140      3.974647
  C       5.173279     -5.385112      3.749220
  C       4.214198     -5.442179      2.733750
  C       1.265218     -2.400484      0.775045
  C       0.140268     -1.715738      1.242433
  C      -7.730694     -6.361172      4.817850
  C      -7.373090     -5.183282      3.908583
  C      -8.546827     -4.808255      2.945109
  C      -9.352284     -3.666342      3.497538
  C     -10.295251     -3.837753      4.523344
  C     -10.937024     -2.743493      5.097074
  C     -10.673356     -1.434123      4.664772
  C     -11.365362     -0.255226      5.313930
  C     -11.008956     -0.115509      6.778981
  C     -11.938884     -0.413930      7.781729
  C     -11.592442     -0.311351      9.132028
  C     -10.307880      0.094599      9.496695
  C      -9.371817      0.398952      8.503402
  C      -9.721153      0.291975      7.157425
  C      -9.757244     -1.259045      3.623206
  C      -9.106665     -2.357614      3.049204
  C      -3.894645     -6.181293      7.036668
  C      -3.334901     -4.963871      6.292607
  C      -2.019545     -4.415163      6.918023
  C      -0.769606     -5.250677      6.811206
  C      -0.596744     -6.446213      7.528289
  C       0.551433     -7.221204      7.367779
  C       1.575156     -6.827037      6.494434
  C       2.832144     -7.654603      6.341939
  C       3.832865     -7.406638      7.454236
  C       4.128482     -8.406310      8.387942
  C       5.040482     -8.173776      9.421185
  C       5.671031     -6.933828      9.532044
  C       5.382763     -5.927959      8.604734
  C       4.469837     -6.162797      7.576801
  C       1.424992     -5.614036      5.811984
  C       0.277097     -4.839371      5.977426
  H      -4.262734     -1.563631      0.186969
  H      -2.488810     -1.597546      0.025066
  H      -3.277998     -0.198440      0.768860
  H      -3.991725     -1.440277      2.695632
  H      -1.761836     -0.477730      2.742309
  H      -2.013644     -1.842833      3.846868
  H      -0.906010     -3.934522      3.574523
  H       1.090961     -5.154665      2.755377
  H       3.255957     -3.902055     -0.067984
  H       2.644061     -5.416519      0.625841
  H       4.494119     -2.268085      1.532774
  H       6.196362     -2.159930      3.334942
  H       6.634789     -4.158977      4.766848
  H       5.372519     -6.266753      4.363256
  H       3.665397     -6.372092      2.557480
  H       1.882491     -1.952001     -0.006728
  H      -0.105882     -0.735902      0.826079
  H      -6.900573     -6.586948      5.501422
  H      -8.611919     -6.112710      5.424920
  H      -7.969571     -7.265383      4.241043
  H      -7.202179     -4.326046      4.572370
  H      -8.113294     -4.497975      1.983220
  H      -9.177023     -5.690609      2.757068
  H     -10.535243     -4.844039      4.872887
  H     -11.659060     -2.904498      5.900924
  H     -11.091406      0.663659      4.772963
  H     -12.456352     -0.370050      5.216238
  H     -12.948075     -0.725265      7.501264
  H     -12.331369     -0.545086      9.900536
  H     -10.037166      0.179783     10.550243
  H      -8.368315      0.726911      8.781685
  H      -8.987249      0.533041      6.383599
  H      -9.563709     -0.252956      3.242402
  H      -8.439352     -2.203963      2.194844
  H      -4.862944     -6.473762      6.606399
  H      -3.225491     -7.051251      6.995013
  H      -4.048848     -5.933666      8.096895
  H      -4.057262     -4.144251      6.417799
  H      -1.825319     -3.432253      6.461716
  H      -2.252934     -4.231604      7.980468
  H      -1.366985     -6.772771      8.229504
  H       0.661279     -8.145580      7.940104
  H       3.295384     -7.417229      5.371383
  H       2.573808     -8.723925      6.326346
  H       3.640957     -9.380388      8.301689
  H       5.260138     -8.965814     10.139347
  H       6.384974     -6.750530     10.336550
  H       5.872369     -4.955537      8.683481
  H       4.244042     -5.369165      6.861110
  H       2.220749     -5.269808      5.146617
  H       0.192614     -3.890299      5.446223
  N      -5.138152     -2.942836      4.605388
  N      -6.172091     -1.908647      4.306205
  H      -5.939246     -1.374774      3.452006
  H      -6.221632     -1.238654      5.085771
  H      -7.120841     -2.322307      4.167088
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.200426647261
  N      -3.573859     -3.367622      2.111526
  C      -3.051866     -4.106816      0.953827
  C      -2.658783     -5.514660      1.368770
  N      -3.708183     -6.087116      2.237382
  C      -4.856464     -6.569197      1.442714
  C      -6.088729     -6.617093      2.322487
  N      -6.141112     -5.420769      3.158103
  Mo     -4.515648     -4.342838      3.554712
  N      -3.327744     -5.245609      4.836298
  C      -2.492620     -6.351628      4.348046
  C      -3.188975     -7.080019      3.206413
  H      -2.272072     -7.068621      5.151959
  H      -1.511568     -5.973749      4.012276
  H      -4.048665     -7.637938      3.601440
  H      -2.507536     -7.796148      2.712871
  H      -6.987824     -6.698873      1.685717
  H      -6.073634     -7.524268      2.954888
  H      -5.010402     -5.843130      0.632805
  H      -4.641417     -7.552220      0.987668
  H      -2.154463     -3.617028      0.547460
  H      -3.798993     -4.127869      0.139304
  H      -1.725201     -5.471816      1.941144
  H      -2.489788     -6.158822      0.487236
  C      -3.384820     -1.265995      0.752177
  C      -3.280452     -1.918968      2.131372
  C      -1.948815     -1.573695      2.853717
  C      -0.716944     -2.238343      2.307461
  C      -0.333359     -3.487646      2.812455
  C       0.799173     -4.145333      2.343667
  C       1.599436     -3.569311      1.348412
  C       2.874257     -4.255639      0.904609
  C       3.921290     -4.248493      2.001277
  C       4.587946     -3.061056      2.335845
  C       5.515232     -3.031766      3.378352
  C       5.794293     -4.195175      4.103473
  C       5.143337     -5.385738      3.773368
  C       4.211572     -5.409429      2.731661
  C       1.219941     -2.321404      0.837591
  C       0.080899     -1.663531      1.309248
  C      -7.726753     -6.484614      4.797807
  C      -7.401224     -5.283932      3.906166
  C      -8.591009     -4.919357      2.957478
  C      -9.366413     -3.749995      3.494851
  C     -10.264228     -3.872765      4.567219
  C     -10.871811     -2.751495      5.125166
  C     -10.618221     -1.462335      4.630586
  C     -11.268518     -0.252447      5.265479
  C     -10.830240     -0.053285      6.701012
  C     -11.700308     -0.312270      7.766175
  C     -11.277539     -0.155906      9.089143
  C      -9.975719      0.265279      9.363340
  C      -9.099073      0.530950      8.306972
  C      -9.524401      0.370152      6.988659
  C      -9.748700     -1.336274      3.543392
  C      -9.131318     -2.462040      2.985238
  C      -3.917338     -6.251151      7.031137
  C      -3.373563     -5.021882      6.294520
  C      -2.061672     -4.463923      6.919112
  C      -0.803308     -5.285945      6.806475
  C      -0.619322     -6.488461      7.508798
  C       0.536277     -7.250150      7.339172
  C       1.556717     -6.835029      6.472000
  C       2.821247     -7.648741      6.308885
  C       3.828111     -7.391094      7.413352
  C       4.139040     -8.387453      8.345386
  C       5.056661     -8.146519      9.371532
  C       5.677492     -6.901335      9.476906
  C       5.373652     -5.898588      8.551356
  C       4.455187     -6.141854      7.530492
  C       1.396043     -5.614569      5.805833
  C       0.240618     -4.853540      5.979918
  H      -4.326908     -1.537354      0.255529
  H      -2.552980     -1.548002      0.093356
  H      -3.357492     -0.173294      0.865300
  H      -4.054108     -1.460394      2.768639
  H      -1.837282     -0.477738      2.830215
  H      -2.072649     -1.866295      3.908132
  H      -0.940107     -3.936198      3.599180
  H       1.083758     -5.108449      2.774434
  H       3.266342     -3.748256      0.010396
  H       2.655608     -5.297438      0.623246
  H       4.373174     -2.147250      1.775022
  H       6.026109     -2.098375      3.623568
  H       6.521984     -4.175961      4.916649
  H       5.367922     -6.300324      4.326232
  H       3.710155     -6.346334      2.473840
  H       1.833854     -1.850073      0.066763
  H      -0.179404     -0.681468      0.907323
  H      -6.885725     -6.707081      5.468973
  H      -8.605972     -6.262947      5.418017
  H      -7.955519     -7.382921      4.207984
  H      -7.244581     -4.434449      4.583781
  H      -8.175550     -4.642808      1.977695
  H      -9.238057     -5.797029      2.809549
  H     -10.495404     -4.862264      4.966802
  H     -11.558245     -2.874650      5.965884
  H     -11.020483      0.640664      4.671723
  H     -12.363510     -0.364214      5.233130
  H     -12.722856     -0.635064      7.556652
  H     -11.970525     -0.359379      9.907257
  H      -9.645654      0.392638     10.395353
  H      -8.082737      0.871300      8.514175
  H      -8.837312      0.582240      6.165030
  H      -9.563843     -0.347650      3.115784
  H      -8.496373     -2.346848      2.101060
  H      -4.886593     -6.546827      6.605936
  H      -3.241584     -7.114740      6.974436
  H      -4.064588     -6.015636      8.094862
  H      -4.103884     -4.211181      6.429305
  H      -1.877272     -3.477277      6.467079
  H      -2.295551     -4.287194      7.982539
  H      -1.386747     -6.831242      8.205084
  H       0.654492     -8.180849      7.899343
  H       3.274056     -7.405681      5.334934
  H       2.574084     -8.720604      6.295029
  H       3.659289     -9.365658      8.263392
  H       5.288404     -8.936160     10.088413
  H       6.395810     -6.711526     10.275865
  H       5.855390     -4.921985      8.625910
  H       4.217240     -5.350544      6.816399
  H       2.188818     -5.254496      5.145642
  H       0.147214     -3.898516      5.460981
  N      -5.208148     -3.006620      4.631188
  N      -6.266910     -1.992394      4.343712
  H      -6.024584     -1.425004      3.514821
  H      -6.347198     -1.347400      5.140950
  H      -7.202164     -2.420346      4.163707
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.201159844811
  N      -3.625238     -3.366861      2.151093
  C      -3.089672     -4.078560      0.982277
  C      -2.679021     -5.488029      1.372521
  N      -3.725440     -6.089706      2.223992
  C      -4.863847     -6.570570      1.414870
  C      -6.098705     -6.653071      2.288380
  N      -6.170523     -5.476840      3.150289
  Mo     -4.562152     -4.380356      3.571147
  N      -3.369264     -5.291270      4.840085
  C      -2.519458     -6.378621      4.337179
  C      -3.199640     -7.093463      3.177452
  H      -2.298344     -7.108072      5.129685
  H      -1.539735     -5.984452      4.016661
  H      -4.054255     -7.669864      3.556144
  H      -2.505457     -7.790838      2.674897
  H      -6.994382     -6.732145      1.646314
  H      -6.074368     -7.573596      2.900769
  H      -5.024039     -5.829941      0.619549
  H      -4.633686     -7.541102      0.940718
  H      -2.198634     -3.569129      0.586509
  H      -3.835562     -4.095544      0.166582
  H      -1.749675     -5.443804      1.951447
  H      -2.496823     -6.112983      0.479747
  C      -3.456078     -1.236320      0.835085
  C      -3.342946     -1.917100      2.200192
  C      -2.013631     -1.574319      2.927234
  C      -0.773798     -2.212454      2.367447
  C      -0.371995     -3.464593      2.851020
  C       0.774448     -4.094025      2.378032
  C       1.570529     -3.485869      1.398570
  C       2.862334     -4.139642      0.954743
  C       3.882486     -4.171387      2.075818
  C       4.485929     -2.985028      2.515902
  C       5.385834     -2.994019      3.581873
  C       5.700811     -4.195106      4.225260
  C       5.113594     -5.384112      3.789649
  C       4.208373     -5.369743      2.724778
  C       1.170589     -2.237277      0.905842
  C       0.018097     -1.607315      1.382774
  C      -7.720155     -6.606815      4.781540
  C      -7.427954     -5.383602      3.908832
  C      -8.634015     -5.029890      2.975624
  C      -9.379577     -3.833814      3.495765
  C     -10.228651     -3.905924      4.611692
  C     -10.802090     -2.758279      5.151205
  C     -10.562337     -1.492000      4.594489
  C     -11.170656     -0.251656      5.211764
  C     -10.649382      0.006124      6.609605
  C     -11.453790     -0.210521      7.733898
  C     -10.953648     -0.001173      9.021944
  C      -9.639330      0.431502      9.201264
  C      -8.827930      0.655582      8.085029
  C      -9.330275      0.441791      6.801961
  C      -9.743008     -1.416939      3.464793
  C      -9.158590     -2.569243      2.925178
  C      -3.937531     -6.322596      7.028051
  C      -3.410356     -5.080808      6.300184
  C      -2.101781     -4.514224      6.924059
  C      -0.835121     -5.322376      6.803975
  C      -0.639435     -6.532420      7.489846
  C       0.523393     -7.280352      7.309624
  C       1.539760     -6.843315      6.448745
  C       2.811578     -7.642757      6.273260
  C       3.825060     -7.376638      7.369591
  C       4.151893     -8.370690      8.298418
  C       5.075618     -8.122519      9.317175
  C       5.686654     -6.872271      9.418291
  C       5.366684     -5.871665      8.496026
  C       4.442186     -6.122194      7.482531
  C       1.368000     -5.614915      5.800538
  C       0.205274     -4.867946      5.984789
  H      -4.395245     -1.507815      0.333258
  H      -2.621692     -1.494881      0.169976
  H      -3.440793     -0.146085      0.971375
  H      -4.118358     -1.479713      2.849663
  H      -1.914983     -0.476979      2.926419
  H      -2.132517     -1.889733      3.975516
  H      -0.975631     -3.936455      3.626370
  H       1.073749     -5.059106      2.794084
  H       3.269815     -3.588140      0.094354
  H       2.662529     -5.169616      0.621454
  H       4.241998     -2.041973      2.020402
  H       5.846991     -2.060694      3.909903
  H       6.406920     -4.205624      5.057049
  H       5.366311     -6.326677      4.278409
  H       3.756550     -6.305022      2.384803
  H       1.780444     -1.742073      0.146920
  H      -0.256558     -0.622800      0.997043
  H      -6.868016     -6.825459      5.439785
  H      -8.596619     -6.412975      5.414830
  H      -7.938783     -7.498606      4.178283
  H      -7.285343     -4.542873      4.600735
  H      -8.237924     -4.787860      1.979033
  H      -9.296628     -5.901779      2.868780
  H     -10.447952     -4.876483      5.061119
  H     -11.450011     -2.841965      6.026483
  H     -10.952792      0.613205      4.566819
  H     -12.265952     -0.357619      5.246779
  H     -12.485920     -0.541861      7.598712
  H     -11.596133     -0.172075      9.887192
  H      -9.249114      0.600417     10.205822
  H      -7.802545      1.005450      8.217719
  H      -8.694649      0.622647      5.930971
  H      -9.569627     -0.447793      2.990635
  H      -8.558215     -2.493750      2.013365
  H      -4.907861     -6.621262      6.608080
  H      -3.255249     -7.179426      6.955052
  H      -4.077177     -6.100339      8.095421
  H      -4.148543     -4.279435      6.445788
  H      -1.927605     -3.523356      6.477491
  H      -2.335536     -4.345703      7.988785
  H      -1.403445     -6.892256      8.181017
  H       0.650410     -8.217824      7.856308
  H       3.253259     -7.392861      5.296057
  H       2.575716     -8.717054      6.259845
  H       3.679987     -9.352887      8.219706
  H       5.319890     -8.910527     10.031574
  H       6.409737     -6.676859     10.211466
  H       5.840514     -4.891025      8.567335
  H       4.191720     -5.332477      6.771194
  H       2.157176     -5.238295      5.145583
  H       0.102531     -3.906622      5.479400
  N      -5.277555     -3.070779      4.663590
  N      -6.361138     -2.077335      4.389249
  H      -6.111293     -1.475468      3.588049
  H      -6.471247     -1.459945      5.204000
  H      -7.281732     -2.517318      4.168219
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.201491573893
  N      -3.654824     -3.398955      2.156828
  C      -3.110199     -4.100939      0.986517
  C      -2.698699     -5.511856      1.367289
  N      -3.746082     -6.120205      2.212149
  C      -4.887326     -6.592787      1.400486
  C      -6.122483     -6.680999      2.272656
  N      -6.191861     -5.512571      3.144764
  Mo     -4.582987     -4.425597      3.577487
  N      -3.402288     -5.362023      4.835227
  C      -2.540645     -6.433193      4.319754
  C      -3.216630     -7.136010      3.150091
  H      -2.316452     -7.172003      5.102061
  H      -1.564094     -6.025029      4.008325
  H      -4.068268     -7.721641      3.520707
  H      -2.519383     -7.821767      2.636018
  H      -7.017247     -6.751805      1.628650
  H      -6.100585     -7.606851      2.876772
  H      -5.046938     -5.844498      0.612273
  H      -4.658884     -7.559409      0.917681
  H      -2.218052     -3.586545      0.600224
  H      -3.851367     -4.113624      0.166432
  H      -1.772473     -5.469702      1.951610
  H      -2.511705     -6.130897      0.471318
  C      -3.488172     -1.263154      0.846898
  C      -3.381268     -1.948718      2.210785
  C      -2.060078     -1.598921      2.948465
  C      -0.810395     -2.223338      2.394482
  C      -0.398422     -3.475138      2.871622
  C       0.759400     -4.087115      2.403113
  C       1.558092     -3.460340      1.437345
  C       2.863995     -4.091376      1.002379
  C       3.865953     -4.131700      2.138670
  C       4.440658     -2.947176      2.615922
  C       5.321473     -2.964995      3.696414
  C       5.645255     -4.172920      4.317890
  C       5.086901     -5.359968      3.845420
  C       4.201341     -5.336880      2.765330
  C       1.147660     -2.213068      0.951189
  C      -0.016845     -1.601504      1.421868
  C      -7.758410     -6.627153      4.771128
  C      -7.450144     -5.407477      3.899092
  C      -8.650051     -5.037749      2.965292
  C      -9.369469     -3.825556      3.484222
  C     -10.213925     -3.878248      4.604571
  C     -10.759737     -2.718069      5.145781
  C     -10.496114     -1.458155      4.585734
  C     -11.069601     -0.203116      5.206545
  C     -10.524759      0.044657      6.596923
  C     -11.315516     -0.160074      7.732559
  C     -10.792706      0.038873      9.012971
  C      -9.469170      0.449250      9.173260
  C      -8.671291      0.661866      8.045491
  C      -9.196199      0.458335      6.770111
  C      -9.682830     -1.402549      3.450929
  C      -9.125058     -2.567398      2.910663
  C      -3.969182     -6.446134      7.001362
  C      -3.462720     -5.181455      6.298851
  C      -2.171690     -4.595301      6.939295
  C      -0.886693     -5.371837      6.809346
  C      -0.659496     -6.582556      7.484088
  C       0.520291     -7.300106      7.293296
  C       1.521896     -6.831847      6.431758
  C       2.811383     -7.599665      6.245548
  C       3.826769     -7.308296      7.333343
  C       4.181631     -8.291493      8.263266
  C       5.107051     -8.019641      9.274204
  C       5.691739     -6.756274      9.366207
  C       5.343709     -5.766475      8.442613
  C       4.417560     -6.040734      7.437026
  C       1.317807     -5.603637      5.793387
  C       0.138339     -4.886389      5.988568
  H      -4.421580     -1.538381      0.336895
  H      -2.647222     -1.513681      0.187260
  H      -3.480857     -0.173538      0.988296
  H      -4.165475     -1.516794      2.852221
  H      -1.970883     -0.501031      2.949838
  H      -2.182478     -1.918034      3.995114
  H      -1.002705     -3.960797      3.638398
  H       1.065727     -5.052697      2.812800
  H       3.278774     -3.518859      0.160043
  H       2.682516     -5.116522      0.646490
  H       4.188795     -1.998929      2.138842
  H       5.760130     -2.033006      4.053240
  H       6.335656     -4.190335      5.161532
  H       5.345692     -6.307498      4.317233
  H       3.772146     -6.270106      2.396697
  H       1.759178     -1.703966      0.202871
  H      -0.299774     -0.617660      1.040963
  H      -6.909270     -6.859157      5.428867
  H      -8.631666     -6.420230      5.404957
  H      -7.990685     -7.515655      4.167997
  H      -7.299227     -4.565509      4.589192
  H      -8.251131     -4.807282      1.967226
  H      -9.329085     -5.897566      2.864560
  H     -10.448947     -4.843251      5.057945
  H     -11.403434     -2.786763      6.025209
  H     -10.837964      0.654930      4.557961
  H     -12.166083     -0.283557      5.254987
  H     -12.354840     -0.473553      7.612821
  H     -11.424807     -0.122458      9.887340
  H      -9.061400      0.610166     10.171892
  H      -7.638884      0.995117      8.163189
  H      -8.571243      0.631236      5.889925
  H      -9.490047     -0.438090      2.975238
  H      -8.521582     -2.505177      2.000464
  H      -4.930221     -6.756029      6.569587
  H      -3.269879     -7.287249      6.918355
  H      -4.120492     -6.245125      8.070772
  H      -4.219990     -4.399976      6.452885
  H      -2.018715     -3.593795      6.509736
  H      -2.413387     -4.450523      8.005542
  H      -1.411386     -6.965935      8.175628
  H       0.672684     -8.238686      7.831492
  H       3.239211     -7.339775      5.265214
  H       2.601624     -8.679294      6.234825
  H       3.730694     -9.283954      8.191543
  H       5.373445     -8.799447      9.989560
  H       6.416214     -6.542389     10.153180
  H       5.796916     -4.775690      8.506651
  H       4.145295     -5.259402      6.724577
  H       2.094182     -5.202849      5.138008
  H       0.009177     -3.923878      5.490959
  N      -5.287872     -3.122023      4.679458
  N      -6.320607     -2.091139      4.369804
  H      -6.036334     -1.506009      3.568005
  H      -6.433989     -1.469008      5.180027
  H      -7.250391     -2.501054      4.134630
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.201533958132
  N      -3.712187     -3.429300      2.149288
  C      -3.150016     -4.116517      0.978765
  C      -2.721824     -5.522376      1.356740
  N      -3.762859     -6.144085      2.201239
  C      -4.902190     -6.629175      1.390850
  C      -6.138712     -6.730030      2.261343
  N      -6.214723     -5.564443      3.137014
  Mo     -4.615343     -4.471447      3.578344
  N      -3.418054     -5.400300      4.821609
  C      -2.539854     -6.454377      4.298417
  C      -3.213817     -7.159197      3.129432
  H      -2.306033     -7.196350      5.074667
  H      -1.568872     -6.031480      3.989971
  H      -4.055676     -7.756792      3.503667
  H      -2.513343     -7.833830      2.605296
  H      -7.031285     -6.802939      1.614878
  H      -6.113665     -7.658745      2.860941
  H      -5.070028     -5.881987      0.603045
  H      -4.663348     -7.592458      0.906739
  H      -2.263910     -3.587306      0.599291
  H      -3.885502     -4.137708      0.153491
  H      -1.797742     -5.469147      1.944385
  H      -2.524822     -6.139035      0.461366
  C      -3.580113     -1.289548      0.841797
  C      -3.470975     -1.973147      2.206895
  C      -2.161934     -1.598951      2.954328
  C      -0.898651     -2.205468      2.410772
  C      -0.472692     -3.453541      2.887037
  C       0.691807     -4.051696      2.416674
  C       1.485301     -3.413103      1.454096
  C       2.797190     -4.028773      1.016617
  C       3.807545     -4.043367      2.145248
  C       4.399268     -2.852289      2.580813
  C       5.293081     -2.847899      3.650213
  C       5.610368     -4.039079      4.303593
  C       5.031492     -5.232329      3.875486
  C       4.135772     -5.231753      2.804205
  C       1.064028     -2.167392      0.973580
  C      -0.108973     -1.571136      1.442969
  C      -7.821649     -6.646740      4.748920
  C      -7.480773     -5.438023      3.874583
  C      -8.663504     -5.049148      2.926194
  C      -9.357251     -3.821580      3.443339
  C     -10.198074     -3.853663      4.567501
  C     -10.701313     -2.678995      5.119555
  C     -10.400909     -1.425095      4.563502
  C     -10.910714     -0.153260      5.205309
  C     -10.315987      0.058415      6.581198
  C     -11.078971     -0.123309      7.739420
  C     -10.507687      0.038606      9.004375
  C      -9.162807      0.388401      9.126925
  C      -8.392204      0.578451      7.976452
  C      -8.965577      0.412048      6.716567
  C      -9.601521     -1.390885      3.418124
  C      -9.082423     -2.569981      2.870457
  C      -3.965181     -6.506944      6.983137
  C      -3.475309     -5.232270      6.287868
  C      -2.188270     -4.632983      6.922338
  C      -0.895248     -5.397165      6.792198
  C      -0.661633     -6.611365      7.458870
  C       0.529977     -7.311759      7.277594
  C       1.538948     -6.821445      6.436781
  C       2.842581     -7.569773      6.270041
  C       3.819607     -7.295825      7.396771
  C       4.159954     -8.300797      8.309342
  C       5.048841     -8.045705      9.356925
  C       5.610923     -6.777071      9.504024
  C       5.276799     -5.765778      8.598558
  C       4.387152     -6.023637      7.556145
  C       1.327426     -5.591138      5.805161
  C       0.134546     -4.892034      5.988581
  H      -4.504552     -1.581959      0.324749
  H      -2.729648     -1.524792      0.188467
  H      -3.593763     -0.199830      0.982949
  H      -4.270530     -1.556408      2.839216
  H      -2.089711     -0.499881      2.952454
  H      -2.286451     -1.916866      4.001282
  H      -1.071808     -3.949984      3.651565
  H       1.008474     -5.015486      2.823240
  H       3.197462     -3.459900      0.165037
  H       2.628537     -5.059625      0.671891
  H       4.152576     -1.917227      2.078649
  H       5.746742     -1.911746      3.973086
  H       6.309840     -4.039064      5.139163
  H       5.282040     -6.167453      4.373775
  H       3.690185     -6.169207      2.470286
  H       1.672107     -1.648475      0.228856
  H      -0.402993     -0.590128      1.062940
  H      -6.983491     -6.894851      5.415410
  H      -8.695520     -6.417418      5.374878
  H      -8.068859     -7.533588      4.148582
  H      -7.321965     -4.592478      4.559369
  H      -8.251847     -4.825289      1.931837
  H      -9.357995     -5.895852      2.819995
  H     -10.455117     -4.812913      5.021672
  H     -11.336122     -2.731269      6.006558
  H     -10.658783      0.699812      4.558287
  H     -12.007466     -0.189193      5.283230
  H     -12.134821     -0.388708      7.650889
  H     -11.118860     -0.103962      9.896711
  H      -8.717364      0.520339     10.113682
  H      -7.343039      0.865227      8.064452
  H      -8.361054      0.568111      5.818673
  H      -9.380864     -0.430530      2.946134
  H      -8.477938     -2.522558      1.960177
  H      -4.930597     -6.816604      6.561500
  H      -3.264206     -7.344072      6.880693
  H      -4.103010     -6.319584      8.056685
  H      -4.241821     -4.461667      6.451111
  H      -2.046646     -3.630623      6.490822
  H      -2.428357     -4.488488      7.989084
  H      -1.416144     -7.010749      8.138405
  H       0.687387     -8.253218      7.809683
  H       3.298701     -7.282223      5.310103
  H       2.645876     -8.651214      6.226864
  H       3.726593     -9.297250      8.194507
  H       5.304355     -8.842353     10.057767
  H       6.306953     -6.575744     10.319667
  H       5.712154     -4.770525      8.705950
  H       4.125388     -5.225557      6.858438
  H       2.107753     -5.172195      5.165785
  H      -0.000667     -3.925639      5.499406
  N      -5.325493     -3.162917      4.673987
  N      -6.385855     -2.164555      4.380261
  H      -6.146349     -1.591997      3.554617
  H      -6.493259     -1.526017      5.180000
  H      -7.315600     -2.596193      4.184141
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.201619900580
  N      -3.716482     -3.403535      2.201323
  C      -3.149842     -4.073774      1.022161
  C      -2.713212     -5.481744      1.386743
  N      -3.747468     -6.115795      2.232278
  C      -4.889577     -6.602960      1.425777
  C      -6.122910     -6.716489      2.301251
  N      -6.199050     -5.556023      3.184046
  Mo     -4.602825     -4.461600      3.630951
  N      -3.391998     -5.394578      4.853371
  C      -2.508075     -6.439181      4.318038
  C      -3.186089     -7.137023      3.147316
  H      -2.269118     -7.187728      5.086235
  H      -1.539834     -6.009416      4.011514
  H      -4.022819     -7.740194      3.524780
  H      -2.488195     -7.805281      2.611954
  H      -7.016595     -6.786493      1.656004
  H      -6.094993     -7.650333      2.893286
  H      -5.066448     -5.852094      0.643164
  H      -4.647917     -7.561504      0.934061
  H      -2.267046     -3.535114      0.649255
  H      -3.883593     -4.090893      0.195083
  H      -1.787692     -5.426181      1.972553
  H      -2.514540     -6.091300      0.487054
  C      -3.599429     -1.242706      0.924266
  C      -3.482641     -1.945481      2.279590
  C      -2.171888     -1.575891      3.026768
  C      -0.908658     -2.175544      2.474518
  C      -0.475680     -3.426165      2.939390
  C       0.686949     -4.018105      2.456191
  C       1.471914     -3.370575      1.492052
  C       2.781642     -3.979820      1.039944
  C       3.801687     -3.995972      2.159576
  C       4.404426     -2.807060      2.584826
  C       5.309725     -2.803741      3.644161
  C       5.626927     -3.993274      4.298728
  C       5.036298     -5.184118      3.881955
  C       4.129657     -5.182859      2.819785
  C       1.044842     -2.121964      1.024427
  C      -0.126536     -1.531823      1.506790
  C      -7.776329     -6.627297      4.827820
  C      -7.463620     -5.432213      3.925719
  C      -8.663612     -5.098243      2.972314
  C      -9.396046     -3.881178      3.462254
  C     -10.203608     -3.904951      4.611676
  C     -10.745949     -2.732401      5.130771
  C     -10.525620     -1.490597      4.512221
  C     -11.067529     -0.215961      5.122161
  C     -10.409320      0.083378      6.452465
  C     -11.090012     -0.100169      7.660645
  C     -10.455429      0.140409      8.882438
  C      -9.129376      0.573029      8.911422
  C      -8.441517      0.767652      7.710153
  C      -9.077511      0.521921      6.493745
  C      -9.768646     -1.469235      3.338061
  C      -9.204885     -2.644752      2.826013
  C      -3.922006     -6.505898      7.017396
  C      -3.430236     -5.232271      6.322285
  C      -2.129651     -4.644506      6.938537
  C      -0.845313     -5.421611      6.793034
  C      -0.624005     -6.649562      7.439498
  C       0.558217     -7.361797      7.241345
  C       1.569522     -6.871286      6.402815
  C       2.860536     -7.636148      6.215242
  C       3.844788     -7.401331      7.344680
  C       4.176241     -8.432073      8.232250
  C       5.072063     -8.212871      9.282369
  C       5.650276     -6.954665      9.457317
  C       5.325563     -5.918284      8.576804
  C       4.428984     -6.140410      7.531735
  C       1.371881     -5.627540      5.793607
  C       0.189008     -4.915615      5.995189
  H      -4.526433     -1.529363      0.408081
  H      -2.752358     -1.467246      0.262638
  H      -3.613992     -0.154948      1.080798
  H      -4.280412     -1.540606      2.920993
  H      -2.100336     -0.476839      3.033986
  H      -2.292842     -1.902999      4.071361
  H      -1.066874     -3.929897      3.705374
  H       1.009163     -4.983722      2.854248
  H       3.171912     -3.405803      0.187278
  H       2.613898     -5.009519      0.691434
  H       4.157537     -1.872953      2.082008
  H       5.772641     -1.869481      3.958337
  H       6.335063     -3.994099      5.126887
  H       5.285450     -6.118334      4.381670
  H       3.674024     -6.118457      2.495034
  H       1.646811     -1.596138      0.279253
  H      -0.425997     -0.549183      1.135098
  H      -6.928399     -6.849634      5.491548
  H      -8.647014     -6.397012      5.458097
  H      -8.016956     -7.530825      4.249275
  H      -7.316662     -4.567254      4.587615
  H      -8.266263     -4.886428      1.969693
  H      -9.330992     -5.969024      2.891197
  H     -10.401563     -4.855029      5.112465
  H     -11.350549     -2.776638      6.039163
  H     -10.890118      0.617832      4.427216
  H     -12.155296     -0.299974      5.261523
  H     -12.131294     -0.429982      7.646381
  H     -11.003192     -0.005162      9.814668
  H      -8.635427      0.766837      9.864380
  H      -7.408989      1.120739      7.724398
  H      -8.538931      0.685296      5.555563
  H      -9.612096     -0.521254      2.817582
  H      -8.623497     -2.607053      1.900417
  H      -4.904987     -6.792621      6.620684
  H      -3.241303     -7.355400      6.885135
  H      -4.025663     -6.329100      8.096542
  H      -4.189735     -4.457688      6.499252
  H      -1.984624     -3.644933      6.501203
  H      -2.352862     -4.493644      8.008199
  H      -1.380684     -7.052361      8.114657
  H       0.705268     -8.315127      7.755351
  H       3.319076     -7.335440      5.260456
  H       2.646606     -8.713315      6.149755
  H       3.730155     -9.420312      8.095453
  H       5.320133     -9.029044      9.963376
  H       6.351688     -6.781055     10.274931
  H       5.773584     -4.931065      8.706010
  H       4.175437     -5.322900      6.853495
  H       2.154248     -5.207598      5.157050
  H       0.064035     -3.939117      5.523202
  N      -5.305731     -3.144991      4.721296
  N      -6.396933     -2.182840      4.449526
  H      -6.183602     -1.600477      3.623180
  H      -6.510461     -1.543793      5.249031
  H      -7.320433     -2.633704      4.260890
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.202036328563
  N      -3.724730     -3.419981      2.164432
  C      -3.149932     -4.105320      0.998411
  C      -2.718910     -5.510823      1.379781
  N      -3.762084     -6.134126      2.219950
  C      -4.895687     -6.620345      1.403633
  C      -6.135348     -6.725729      2.268932
  N      -6.218496     -5.560664      3.142929
  Mo     -4.622688     -4.466928      3.597089
  N      -3.433173     -5.398087      4.840820
  C      -2.551504     -6.453018      4.322514
  C      -3.218660     -7.153775      3.146968
  H      -2.327333     -7.197380      5.099440
  H      -1.577259     -6.031055      4.024586
  H      -4.063400     -7.750803      3.516269
  H      -2.516814     -7.827629      2.623746
  H      -7.023941     -6.800326      1.617118
  H      -6.111615     -7.654719      2.869151
  H      -5.061864     -5.873087      0.615527
  H      -4.651993     -7.582950      0.920801
  H      -2.261820     -3.572651      0.628932
  H      -3.876989     -4.128358      0.165610
  H      -1.798811     -5.452544      1.973011
  H      -2.514451     -6.128566      0.487070
  C      -3.586945     -1.278330      0.859919
  C      -3.483416     -1.963513      2.225398
  C      -2.180369     -1.583321      2.979408
  C      -0.911313     -2.179430      2.439096
  C      -0.477401     -3.425560      2.912560
  C       0.693160     -4.012877      2.444165
  C       1.483306     -3.366148      1.484243
  C       2.799966     -3.971057      1.045827
  C       3.809145     -3.985377      2.175876
  C       4.397749     -2.792807      2.613673
  C       5.291785     -2.787845      3.683168
  C       5.614473     -3.980132      4.333446
  C       5.039827     -5.174919      3.902584
  C       4.141985     -5.174889      2.832318
  C       1.053776     -2.122436      1.006121
  C      -0.124202     -1.536015      1.475586
  C      -7.793792     -6.658750      4.766251
  C      -7.481710     -5.447969      3.885423
  C      -8.682589     -5.090649      2.942465
  C      -9.400536     -3.873794      3.453829
  C     -10.201226     -3.905220      4.607914
  C     -10.714986     -2.733250      5.155389
  C     -10.470183     -1.483520      4.563224
  C     -10.970547     -0.210227      5.209688
  C     -10.276881      0.043845      6.531467
  C     -10.932937     -0.156500      7.750333
  C     -10.265230      0.040243      8.962157
  C      -8.930091      0.444477      8.970502
  C      -8.266174      0.654854      7.758462
  C      -8.935328      0.453142      6.551941
  C      -9.721053     -1.452733      3.384442
  C      -9.187575     -2.628377      2.842767
  C      -3.992288     -6.507338      6.997541
  C      -3.494253     -5.232675      6.308039
  C      -2.205643     -4.639358      6.944559
  C      -0.914539     -5.406568      6.808745
  C      -0.685774     -6.630882      7.458951
  C       0.502490     -7.333912      7.266653
  C       1.511558     -6.838149      6.429050
  C       2.809312     -7.592545      6.246142
  C       3.792298     -7.339014      7.372525
  C       4.133213     -8.357862      8.269451
  C       5.027798     -8.120522      9.316234
  C       5.594951     -6.855929      9.478487
  C       5.260680     -5.831131      8.588503
  C       4.365512     -6.071349      7.546614
  C       1.306147     -5.597706      5.816258
  C       0.117787     -4.894646      6.012964
  H      -4.509146     -1.571016      0.339005
  H      -2.734155     -1.512641      0.209813
  H      -3.601700     -0.188812      1.002307
  H      -4.285028     -1.546742      2.854108
  H      -2.114668     -0.483766      2.977431
  H      -2.306677     -1.902816      4.025568
  H      -1.073722     -3.927645      3.675150
  H       1.016413     -4.974973      2.848886
  H       3.196758     -3.393450      0.198325
  H       2.638877     -5.001205      0.694128
  H       4.147832     -1.856307      2.112873
  H       5.743615     -1.850298      4.007779
  H       6.316453     -3.979972      5.167695
  H       5.296410     -6.111842      4.396860
  H       3.700142     -6.114275      2.495151
  H       1.659814     -1.597162      0.264421
  H      -0.424500     -0.555952      1.098156
  H      -6.945320     -6.892644      5.424397
  H      -8.663982     -6.441131      5.401157
  H      -8.033491     -7.550823      4.170553
  H      -7.331952     -4.596959      4.562810
  H      -8.286874     -4.865195      1.942334
  H      -9.357085     -5.954673      2.850787
  H     -10.415507     -4.860858      5.090428
  H     -11.313146     -2.784199      6.067570
  H     -10.785918      0.633855      4.529119
  H     -12.057054     -0.271814      5.369782
  H     -11.980829     -0.464725      7.753012
  H     -10.794166     -0.117469      9.903199
  H      -8.410345      0.603953      9.915978
  H      -7.226388      0.986450      7.756836
  H      -8.415455      0.628942      5.605731
  H      -9.545789     -0.497423      2.884080
  H      -8.611743     -2.582731      1.914186
  H      -4.963167     -6.804457      6.578603
  H      -3.300694     -7.351430      6.886146
  H      -4.123127     -6.325349      8.073054
  H      -4.259572     -4.460417      6.471985
  H      -2.062321     -3.636345      6.514931
  H      -2.442854     -4.496386      8.012342
  H      -1.441685     -7.038034      8.132100
  H       0.655907     -8.283994      7.784213
  H       3.263643     -7.293290      5.289238
  H       2.605752     -8.671981      6.188348
  H       3.695826     -9.351000      8.142749
  H       5.283528     -8.927650     10.004753
  H       6.295169     -6.668389     10.293722
  H       5.700019     -4.839114      8.707763
  H       4.103403     -5.262465      6.861387
  H       2.087048     -5.173595      5.181103
  H      -0.013808     -3.921241      5.537620
  N      -5.332527     -3.138842      4.675179
  N      -6.377876     -2.141324      4.343374
  H      -6.130682     -1.590863      3.504936
  H      -6.494129     -1.482224      5.125144
  H      -7.308955     -2.569237      4.144094
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.202240874107
  N      -3.748697     -3.424756      2.178440
  C      -3.163293     -4.103494      1.014003
  C      -2.726073     -5.507877      1.393019
  N      -3.770268     -6.140622      2.223876
  C      -4.895808     -6.626784      1.396629
  C      -6.140480     -6.742785      2.253503
  N      -6.234482     -5.582300      3.131766
  Mo     -4.645773     -4.485445      3.603663
  N      -3.460089     -5.417137      4.849992
  C      -2.571295     -6.466269      4.331282
  C      -3.227940     -7.163618      3.147757
  H      -2.347363     -7.212829      5.106365
  H      -1.597615     -6.037826      4.040059
  H      -4.071916     -7.767283      3.507632
  H      -2.519361     -7.830580      2.624883
  H      -7.025134     -6.819178      1.596191
  H      -6.115337     -7.674172      2.849903
  H      -5.060209     -5.876014      0.611804
  H      -4.644375     -7.585790      0.910405
  H      -2.275038     -3.564529      0.653442
  H      -3.884474     -4.126633      0.176063
  H      -1.809758     -5.445348      1.991545
  H      -2.512413     -6.120867      0.499195
  C      -3.606589     -1.280619      0.881545
  C      -3.508663     -1.969182      2.245675
  C      -2.209415     -1.589095      3.007506
  C      -0.935894     -2.176062      2.468017
  C      -0.505514     -3.427658      2.929209
  C       0.667070     -4.010465      2.461179
  C       1.463564     -3.353177      1.513876
  C       2.781593     -3.955697      1.074911
  C       3.787109     -3.979459      2.208639
  C       4.377163     -2.789915      2.654941
  C       5.262494     -2.791760      3.732197
  C       5.576881     -3.988382      4.380857
  C       5.003714     -5.180730      3.939345
  C       4.112557     -5.173503      2.862924
  C       1.037980     -2.103057      1.048149
  C      -0.142641     -1.521341      1.517276
  C      -7.825663     -6.697596      4.729166
  C      -7.503367     -5.477176      3.864465
  C      -8.694141     -5.104121      2.915379
  C      -9.397874     -3.878529      3.426417
  C     -10.200932     -3.899139      4.579194
  C     -10.690809     -2.719510      5.131659
  C     -10.417565     -1.472078      4.547382
  C     -10.883482     -0.191709      5.205352
  C     -10.154124      0.045300      6.511295
  C     -10.779045     -0.163455      7.745036
  C     -10.077947      0.016354      8.940641
  C      -8.740254      0.411562      8.917734
  C      -8.107211      0.630592      7.690579
  C      -8.809660      0.445741      6.500243
  C      -9.666510     -1.450547      3.369569
  C      -9.157831     -2.634343      2.822279
  C      -4.029028     -6.548268      6.992750
  C      -3.535297     -5.263976      6.317767
  C      -2.258022     -4.664264      6.971492
  C      -0.956612     -5.412791      6.831749
  C      -0.709819     -6.638084      7.473290
  C       0.486332     -7.325060      7.271385
  C       1.484195     -6.812681      6.430414
  C       2.789199     -7.550545      6.231231
  C       3.782174     -7.286619      7.346465
  C       4.144386     -8.301336      8.239365
  C       5.048691     -8.053823      9.275343
  C       5.604616     -6.783400      9.430188
  C       5.249664     -5.762662      8.543629
  C       4.344650     -6.012912      7.512681
  C       1.260345     -5.571047      5.826556
  C       0.065595     -4.883069      6.034758
  H      -4.526292     -1.572962      0.356083
  H      -2.750854     -1.512850      0.234549
  H      -3.622823     -0.191545      1.026454
  H      -4.313078     -1.553761      2.872228
  H      -2.148069     -0.489224      3.013968
  H      -2.338759     -1.916937      4.050593
  H      -1.107976     -3.938354      3.680858
  H       0.986342     -4.977993      2.855987
  H       3.180961     -3.370259      0.233843
  H       2.621134     -4.982917      0.713658
  H       4.133218     -1.849727      2.156030
  H       5.714004     -1.856037      4.064697
  H       6.272847     -3.993472      5.220716
  H       5.255974     -6.121167      4.430582
  H       3.671379     -6.111056      2.517755
  H       1.648809     -1.569734      0.316334
  H      -0.440067     -0.536432      1.150273
  H      -6.983729     -6.939290      5.392677
  H      -8.702190     -6.488207      5.357546
  H      -8.058756     -7.581876      4.119858
  H      -7.358359     -4.634597      4.553046
  H      -8.289138     -4.878313      1.918956
  H      -9.377223     -5.960454      2.815193
  H     -10.436375     -4.852260      5.056664
  H     -11.291013     -2.762773      6.042953
  H     -10.698675      0.651022      4.522979
  H     -11.967198     -0.235089      5.389273
  H     -11.828380     -0.465352      7.772509
  H     -10.582863     -0.147555      9.893819
  H      -8.194656      0.557764      9.850745
  H      -7.065766      0.956435      7.664724
  H      -8.314617      0.629886      5.542415
  H      -9.470163     -0.496672      2.874316
  H      -8.580064     -2.595794      1.894558
  H      -4.990493     -6.853670      6.557918
  H      -3.326166     -7.384229      6.887293
  H      -4.177464     -6.373492      8.067397
  H      -4.308745     -4.499608      6.480825
  H      -2.124883     -3.653916      6.555963
  H      -2.502544     -4.537928      8.039636
  H      -1.458283     -7.059715      8.145966
  H       0.653834     -8.276351      7.782146
  H       3.228425     -7.241979      5.270227
  H       2.598813     -8.632234      6.171857
  H       3.715890     -9.298965      8.118296
  H       5.320954     -8.857788      9.961177
  H       6.312482     -6.588262     10.236944
  H       5.680644     -4.766354      8.656770
  H       4.066300     -5.207369      6.829750
  H       2.031883     -5.134531      5.188530
  H      -0.080406     -3.909357      5.564564
  N      -5.366309     -3.159711      4.682725
  N      -6.425004     -2.171935      4.361650
  H      -6.209181     -1.633097      3.506429
  H      -6.524646     -1.502585      5.136778
  H      -7.358548     -2.609422      4.196684
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.202551786913
  N      -3.798927     -3.426414      2.193395
  C      -3.202227     -4.089470      1.025680
  C      -2.747392     -5.491839      1.396088
  N      -3.782354     -6.144639      2.222662
  C      -4.901266     -6.639448      1.391117
  C      -6.146842     -6.774675      2.245343
  N      -6.253022     -5.619624      3.129177
  Mo     -4.678221     -4.510601      3.614761
  N      -3.483771     -5.439112      4.853891
  C      -2.579274     -6.472392      4.326797
  C      -3.228184     -7.168960      3.138355
  H      -2.341616     -7.220250      5.096161
  H      -1.613185     -6.026717      4.035958
  H      -4.065205     -7.784463      3.494543
  H      -2.513083     -7.824557      2.610273
  H      -7.029604     -6.856151      1.586053
  H      -6.113641     -7.709339      2.835898
  H      -5.073628     -5.886840      0.609837
  H      -4.638849     -7.592897      0.899717
  H      -2.318562     -3.536601      0.674883
  H      -3.918115     -4.113888      0.183349
  H      -1.831561     -5.419038      1.994584
  H      -2.524417     -6.096014      0.498634
  C      -3.676365     -1.275921      0.907439
  C      -3.578681     -1.968334      2.269654
  C      -2.288387     -1.572979      3.040855
  C      -1.004741     -2.143353      2.506696
  C      -0.559913     -3.390820      2.966273
  C       0.618283     -3.960433      2.495276
  C       1.406853     -3.292799      1.548345
  C       2.728258     -3.882474      1.101154
  C       3.741844     -3.895474      2.227603
  C       4.347470     -2.704096      2.648279
  C       5.239451     -2.695639      3.720208
  C       5.545377     -3.883576      4.389310
  C       4.957302     -5.077950      3.972961
  C       4.059431     -5.080838      2.901846
  C       0.969689     -2.044354      1.088730
  C      -0.217212     -1.476599      1.559541
  C      -7.851864     -6.739940      4.719342
  C      -7.526040     -5.519423      3.855180
  C      -8.711646     -5.145849      2.899940
  C      -9.407009     -3.914335      3.409216
  C     -10.189837     -3.918824      4.576279
  C     -10.650592     -2.729377      5.133046
  C     -10.369912     -1.488527      4.538179
  C     -10.781915     -0.197637      5.211428
  C      -9.957143      0.036830      6.460335
  C     -10.482720     -0.186218      7.737210
  C      -9.690833     -0.012588      8.875962
  C      -8.360861      0.390375      8.752576
  C      -7.826855      0.624757      7.481641
  C      -8.619684      0.446163      6.348095
  C      -9.648171     -1.483392      3.341895
  C      -9.165813     -2.676673      2.792035
  C      -4.059138     -6.597835      6.982195
  C      -3.569833     -5.303456      6.323619
  C      -2.301979     -4.701200      6.991731
  C      -0.995055     -5.438958      6.849197
  C      -0.743049     -6.669094      7.479201
  C       0.459216     -7.345409      7.276831
  C       1.457848     -6.817486      6.446237
  C       2.769755     -7.543394      6.246433
  C       3.751048     -7.292223      7.375067
  C       4.115148     -8.320345      8.251775
  C       5.008809     -8.084103      9.299724
  C       5.552275     -6.811931      9.482633
  C       5.195795     -5.777876      8.612112
  C       4.301201     -6.016779      7.569238
  C       1.227142     -5.572194      5.851930
  C       0.026515     -4.894523      6.061249
  H      -4.591646     -1.574923      0.377716
  H      -2.816222     -1.498205      0.262602
  H      -3.703091     -0.187488      1.055885
  H      -4.391762     -1.563775      2.891961
  H      -2.239785     -0.472486      3.049298
  H      -2.420843     -1.903494      4.082635
  H      -1.155691     -3.909562      3.717946
  H       0.948589     -4.924912      2.888686
  H       3.114797     -3.293316      0.256673
  H       2.575908     -4.911625      0.741954
  H       4.110474     -1.770700      2.133381
  H       5.702755     -1.758773      4.032922
  H       6.246291     -3.880407      5.225167
  H       5.202867     -6.011751      4.480037
  H       3.606121     -6.019756      2.576090
  H       1.574627     -1.502814      0.357927
  H      -0.525194     -0.493666      1.195658
  H      -7.013301     -6.979681      5.388106
  H      -8.732896     -6.533655      5.342154
  H      -8.078413     -7.624172      4.107549
  H      -7.386359     -4.675654      4.543597
  H      -8.302384     -4.919330      1.905281
  H      -9.395219     -6.001382      2.796111
  H     -10.426982     -4.865925      5.064967
  H     -11.229985     -2.759901      6.058316
  H     -10.633223      0.638193      4.512098
  H     -11.850726     -0.227715      5.469363
  H     -11.525016     -0.494731      7.844314
  H     -10.119036     -0.187228      9.864244
  H      -7.745014      0.531791      9.641648
  H      -6.792773      0.958952      7.377658
  H      -8.203096      0.645353      5.356382
  H      -9.448039     -0.534887      2.837847
  H      -8.603364     -2.650369      1.854605
  H      -5.017065     -6.903349      6.539452
  H      -3.351983     -7.429926      6.872834
  H      -4.213983     -6.434766      8.057910
  H      -4.350602     -4.546727      6.489111
  H      -2.175433     -3.685379      6.587327
  H      -2.551112     -4.587825      8.060167
  H      -1.492005     -7.103554      8.143416
  H       0.631229     -8.300538      7.778972
  H       3.215810     -7.214142      5.295531
  H       2.587532     -8.625065      6.164878
  H       3.696356     -9.319261      8.108611
  H       5.282616     -8.898328      9.972876
  H       6.251969     -6.625801     10.298721
  H       5.617538     -4.780242      8.746986
  H       4.022037     -5.201388      6.898223
  H       1.997959     -5.124108      5.220734
  H      -0.124701     -3.917927      5.598370
  N      -5.414600     -3.193327      4.697489
  N      -6.459140     -2.200023      4.351993
  H      -6.231726     -1.666797      3.495100
  H      -6.566872     -1.523195      5.120354
  H      -7.393701     -2.630793      4.176796
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.202868309156
  N      -3.812293     -3.413327      2.215647
  C      -3.210959     -4.067102      1.045145
  C      -2.745480     -5.468150      1.411340
  N      -3.774890     -6.133893      2.234920
  C      -4.887977     -6.636706      1.400128
  C      -6.135177     -6.783524      2.251448
  N      -6.251377     -5.629398      3.135928
  Mo     -4.687441     -4.509951      3.630131
  N      -3.481985     -5.427003      4.867574
  C      -2.570063     -6.454699      4.339360
  C      -3.214029     -7.154701      3.150503
  H      -2.324767     -7.199940      5.108806
  H      -1.607716     -6.001888      4.046736
  H      -4.047407     -7.775573      3.506236
  H      -2.495169     -7.806732      2.623105
  H      -7.016531     -6.870993      1.591014
  H      -6.096048     -7.719072      2.840071
  H      -5.065276     -5.885351      0.618714
  H      -4.617393     -7.587382      0.907656
  H      -2.330341     -3.506259      0.699131
  H      -3.924253     -4.092175      0.200730
  H      -1.829465     -5.388026      2.008704
  H      -2.516303     -6.066693      0.511612
  C      -3.706297     -1.254994      0.941452
  C      -3.606381     -1.953518      2.300354
  C      -2.320850     -1.552595      3.078977
  C      -1.031382     -2.110667      2.544774
  C      -0.580802     -3.360296      2.993587
  C       0.597078     -3.923300      2.512981
  C       1.381815     -3.244700      1.570663
  C       2.701159     -3.829755      1.110892
  C       3.724570     -3.842208      2.228214
  C       4.355790     -2.655172      2.624704
  C       5.256614     -2.646064      3.689530
  C       5.544487     -3.828511      4.377183
  C       4.930265     -5.018472      3.985415
  C       4.025297     -5.022310      2.920075
  C       0.942074     -1.991397      1.126242
  C      -0.246581     -1.432087      1.603496
  C      -7.837861     -6.759870      4.734729
  C      -7.524996     -5.540033      3.863670
  C      -8.715293     -5.182610      2.907564
  C      -9.423584     -3.957651      3.416384
  C     -10.183724     -3.959523      4.598630
  C     -10.649170     -2.769316      5.150488
  C     -10.401944     -1.532499      4.532646
  C     -10.807406     -0.238524      5.203730
  C      -9.909619      0.032914      6.394183
  C     -10.340614     -0.197169      7.705024
  C      -9.477764      0.005094      8.786387
  C      -8.170623      0.443290      8.570998
  C      -7.731367      0.686319      7.265568
  C      -8.595142      0.480420      6.189343
  C      -9.711964     -1.532476      3.317479
  C      -9.218999     -2.724939      2.775957
  C      -4.067239     -6.590383      6.990104
  C      -3.570592     -5.295593      6.338279
  C      -2.301925     -4.701753      7.011856
  C      -0.997767     -5.443168      6.864802
  C      -0.754240     -6.682607      7.479612
  C       0.444892     -7.363207      7.271278
  C       1.448853     -6.830104      6.450104
  C       2.756429     -7.561825      6.241098
  C       3.736360     -7.341663      7.377475
  C       4.092218     -8.390955      8.232420
  C       4.985614     -8.183108      9.286892
  C       5.537020     -6.918655      9.498109
  C       5.188936     -5.863560      8.649404
  C       4.294550     -6.074034      7.600009
  C       1.226917     -5.574803      5.872636
  C       0.029452     -4.892961      6.088196
  H      -4.619746     -1.557398      0.410001
  H      -2.844630     -1.468437      0.295446
  H      -3.740246     -0.167283      1.094627
  H      -4.424791     -1.558760      2.922415
  H      -2.279231     -0.451828      3.096532
  H      -2.456298     -1.891120      4.117805
  H      -1.173182     -3.887946      3.741944
  H       0.930594     -4.891078      2.895893
  H       3.077529     -3.239476      0.262431
  H       2.547585     -4.859346      0.753222
  H       4.132846     -1.726179      2.095320
  H       5.739959     -1.712950      3.983198
  H       6.250752     -3.824316      5.208743
  H       5.160677     -5.947745      4.508211
  H       3.551286     -5.957781      2.613379
  H       1.544740     -1.440817      0.400098
  H      -0.558185     -0.446410      1.249830
  H      -6.998713     -6.982997      5.408838
  H      -8.725205     -6.564097      5.351775
  H      -8.047633     -7.650426      4.125992
  H      -7.393887     -4.692240      4.548486
  H      -8.310802     -4.949720      1.912363
  H      -9.385357     -6.048718      2.802392
  H     -10.394356     -4.903365      5.105788
  H     -11.205921     -2.796260      6.089846
  H     -10.720089      0.588161      4.483418
  H     -11.857790     -0.287445      5.526116
  H     -11.364002     -0.534424      7.884202
  H      -9.832638     -0.175356      9.802444
  H      -7.499929      0.606966      9.415610
  H      -6.717163      1.050969      7.090243
  H      -8.254135      0.688670      5.170880
  H      -9.539532     -0.588159      2.795426
  H      -8.675378     -2.702394      1.827448
  H      -5.028182     -6.886508      6.547124
  H      -3.366763     -7.427887      6.876099
  H      -4.219272     -6.432188      8.067221
  H      -4.348641     -4.535821      6.503809
  H      -2.172310     -3.683834      6.613151
  H      -2.550231     -4.593018      8.080966
  H      -1.507585     -7.122153      8.135766
  H       0.610188     -8.326113      7.760916
  H       3.208382     -7.215996      5.298673
  H       2.566598     -8.640166      6.135032
  H       3.667031     -9.383860      8.066913
  H       5.252931     -9.013529      9.942890
  H       6.236531     -6.754801     10.319324
  H       5.617279     -4.871826      8.806305
  H       4.022821     -5.243011      6.945282
  H       2.002022     -5.122241      5.249319
  H      -0.114176     -3.908246      5.639860
  N      -5.434846     -3.196530      4.710447
  N      -6.506063     -2.225626      4.385463
  H      -6.314609     -1.696736      3.516209
  H      -6.601422     -1.539663      5.148943
  H      -7.437728     -2.672491      4.241178
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.203562684104
  N      -3.841301     -3.408810      2.237192
  C      -3.243367     -4.049857      1.057747
  C      -2.767133     -5.451419      1.409350
  N      -3.788425     -6.131602      2.230797
  C      -4.900451     -6.636508      1.396276
  C      -6.143432     -6.799862      2.251242
  N      -6.265405     -5.654177      3.145999
  Mo     -4.708698     -4.523467      3.641520
  N      -3.493624     -5.440498      4.869655
  C      -2.577530     -6.459517      4.331596
  C      -3.219114     -7.154499      3.138423
  H      -2.326540     -7.208815      5.095210
  H      -1.618152     -5.999406      4.040059
  H      -4.047318     -7.784047      3.490651
  H      -2.496156     -7.797441      2.605583
  H      -7.026715     -6.888678      1.593489
  H      -6.095061     -7.739779      2.831849
  H      -5.086446     -5.880322      0.621581
  H      -4.624816     -7.581132      0.894890
  H      -2.368720     -3.480517      0.710757
  H      -3.962237     -4.072315      0.218150
  H      -1.849287     -5.370836      2.003585
  H      -2.537694     -6.039708      0.502901
  C      -3.748982     -1.237753      0.984743
  C      -3.637038     -1.949836      2.335538
  C      -2.347002     -1.553110      3.109370
  C      -1.057176     -2.098600      2.562383
  C      -0.594823     -3.348322      2.999462
  C       0.589788     -3.894673      2.516260
  C       1.369361     -3.198895      1.582024
  C       2.698917     -3.762668      1.124779
  C       3.706903     -3.796829      2.255380
  C       4.293662     -2.610925      2.717671
  C       5.180556     -2.624802      3.793823
  C       5.498540     -3.829323      4.427583
  C       4.927885     -5.017581      3.970997
  C       4.036824     -4.998516      2.894118
  C       0.915726     -1.947614      1.146169
  C      -0.279274     -1.404680      1.626675
  C      -7.827144     -6.811359      4.752777
  C      -7.534840     -5.584727      3.883389
  C      -8.737003     -5.238479      2.937694
  C      -9.427769     -3.998220      3.433042
  C     -10.160934     -3.967904      4.631817
  C     -10.607049     -2.762359      5.165916
  C     -10.368031     -1.541758      4.513333
  C     -10.753428     -0.230086      5.161422
  C      -9.837247      0.059928      6.333143
  C     -10.255093     -0.127346      7.654976
  C      -9.376366      0.093898      8.719710
  C      -8.066449      0.508524      8.476357
  C      -7.640043      0.708406      7.159459
  C      -8.519615      0.483608      6.099994
  C      -9.706234     -1.574331      3.283151
  C      -9.230796     -2.781939      2.759513
  C      -4.059525     -6.608261      6.994396
  C      -3.570883     -5.311144      6.340958
  C      -2.299037     -4.716851      7.008008
  C      -0.995774     -5.458831      6.856928
  C      -0.753621     -6.701867      7.464773
  C       0.445188     -7.382154      7.253498
  C       1.451034     -6.844239      6.437902
  C       2.759437     -7.574197      6.227346
  C       3.739121     -7.355925      7.364408
  C       4.095956     -8.407325      8.216236
  C       4.988762     -8.201536      9.271633
  C       5.538519     -6.937091      9.486920
  C       5.189192     -5.879750      8.641544
  C       4.295386     -6.088143      7.591207
  C       1.230671     -5.585176      5.867818
  C       0.032848     -4.904487      6.084912
  H      -4.664248     -1.539243      0.455924
  H      -2.890383     -1.440221      0.331104
  H      -3.787184     -0.151864      1.149379
  H      -4.450887     -1.563936      2.968906
  H      -2.310216     -0.452498      3.139176
  H      -2.474648     -1.903027      4.145289
  H      -1.182436     -3.887645      3.743254
  H       0.933817     -4.861249      2.893006
  H       3.081880     -3.147674      0.297057
  H       2.558961     -4.783725      0.738683
  H       4.046794     -1.665078      2.231119
  H       5.629398     -1.692262      4.138812
  H       6.193506     -3.842912      5.268334
  H       5.181024     -5.962864      4.452375
  H       3.596010     -5.932142      2.537126
  H       1.513930     -1.384283      0.426116
  H      -0.599782     -0.418563      1.282352
  H      -6.978601     -7.029626      5.416754
  H      -8.709365     -6.626367      5.380394
  H      -8.035835     -7.701028      4.142521
  H      -7.409319     -4.738128      4.571134
  H      -8.346883     -5.028075      1.931839
  H      -9.414637     -6.101596      2.860434
  H     -10.364089     -4.898300      5.166241
  H     -11.141900     -2.763993      6.118274
  H     -10.668518      0.579757      4.422095
  H     -11.799705     -0.262756      5.498648
  H     -11.280668     -0.444985      7.855995
  H      -9.720982     -0.052923      9.744649
  H      -7.383414      0.687174      9.307914
  H      -6.623297      1.053933      6.961773
  H      -8.188704      0.658384      5.071907
  H      -9.540038     -0.643595      2.735364
  H      -8.708165     -2.784563      1.799143
  H      -5.022702     -6.906081      6.557673
  H      -3.357697     -7.443729      6.874380
  H      -4.204374     -6.451961      8.072706
  H      -4.349298     -4.553307      6.513318
  H      -2.170612     -3.699166      6.608314
  H      -2.543283     -4.607321      8.077886
  H      -1.508014     -7.144675      8.117549
  H       0.609200     -8.348170      7.737399
  H       3.210941     -7.225512      5.285727
  H       2.570621     -8.652430      6.118914
  H       3.672091     -9.400265      8.047579
  H       5.256933     -9.033639      9.925166
  H       6.237586     -6.774940     10.308861
  H       5.616080     -4.887898      8.801755
  H       4.022678     -5.255474      6.939168
  H       2.007322     -5.129308      5.248699
  H      -0.109212     -3.916725      5.642623
  N      -5.469460     -3.230180      4.735737
  N      -6.535661     -2.251642      4.405003
  H      -6.309223     -1.692022      3.563972
  H      -6.657058     -1.590798      5.186408
  H      -7.460739     -2.691907      4.207890
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.203989485788
  N      -3.878919     -3.395831      2.288835
  C      -3.274549     -4.015609      1.101010
  C      -2.782972     -5.417377      1.433130
  N      -3.796017     -6.122315      2.243958
  C      -4.901616     -6.628677      1.401209
  C      -6.143544     -6.816886      2.253152
  N      -6.278697     -5.680923      3.158343
  Mo     -4.733864     -4.543667      3.675164
  N      -3.513199     -5.466885      4.893317
  C      -2.584388     -6.467226      4.340889
  C      -3.216084     -7.151902      3.136912
  H      -2.322595     -7.222681      5.094616
  H      -1.631508     -5.990124      4.054817
  H      -4.037082     -7.797255      3.477157
  H      -2.484593     -7.777879      2.595611
  H      -7.026104     -6.910025      1.594883
  H      -6.083724     -7.761869      2.824147
  H      -5.095613     -5.865253      0.635696
  H      -4.615008     -7.563801      0.888105
  H      -2.405002     -3.432499      0.763967
  H      -3.991930     -4.032743      0.260125
  H      -1.865174     -5.333523      2.026945
  H      -2.546308     -5.989094      0.517816
  C      -3.806883     -1.205431      1.071129
  C      -3.686400     -1.937841      2.410289
  C      -2.397970     -1.541870      3.189582
  C      -1.103623     -2.067600      2.633577
  C      -0.630944     -3.320623      3.050382
  C       0.554932     -3.852294      2.553841
  C       1.325811     -3.137704      1.626614
  C       2.653867     -3.689087      1.149679
  C       3.675063     -3.729383      2.267761
  C       4.277379     -2.547710      2.721635
  C       5.178391     -2.568221      3.786043
  C       5.495301     -3.775124      4.416451
  C       4.909105     -4.959188      3.968080
  C       4.004102     -4.933463      2.903064
  C       0.863401     -1.881808      1.213157
  C      -0.333054     -1.353727      1.706718
  C      -7.836404     -6.856108      4.758597
  C      -7.551515     -5.625436      3.891205
  C      -8.754667     -5.287698      2.943493
  C      -9.441375     -4.040508      3.428528
  C     -10.152747     -3.986083      4.639563
  C     -10.579415     -2.768078      5.162102
  C     -10.346763     -1.560561      4.483542
  C     -10.693158     -0.234103      5.123070
  C      -9.698509      0.074300      6.224677
  C     -10.020041     -0.099721      7.575057
  C      -9.066672      0.132251      8.571305
  C      -7.777458      0.543356      8.230189
  C      -7.447103      0.730683      6.884014
  C      -8.401304      0.496471      5.892979
  C      -9.715973     -1.618740      3.237956
  C      -9.255268     -2.837418      2.728316
  C      -4.077813     -6.687068      6.988199
  C      -3.604196     -5.369204      6.366217
  C      -2.346353     -4.774009      7.057966
  C      -1.034784     -5.497422      6.894081
  C      -0.780252     -6.749580      7.476919
  C       0.424199     -7.415044      7.249727
  C       1.423954     -6.851459      6.444077
  C       2.739027     -7.564034      6.214619
  C       3.722385     -7.359015      7.351080
  C       4.091636     -8.422979      8.181644
  C       4.988132     -8.229281      9.236413
  C       5.528794     -6.964624      9.472376
  C       5.166713     -5.894474      8.648549
  C       4.269415     -6.090784      7.598726
  C       1.191360     -5.582343      5.900612
  C      -0.012618     -4.917455      6.132139
  H      -4.720732     -1.506939      0.539597
  H      -2.948031     -1.389535      0.412275
  H      -3.854650     -0.122534      1.252524
  H      -4.501653     -1.568378      3.051735
  H      -2.370546     -0.441561      3.236662
  H      -2.522870     -1.908432      4.219991
  H      -1.212974     -3.874956      3.787599
  H       0.905631     -4.823289      2.912839
  H       3.023073     -3.064069      0.323230
  H       2.514026     -4.707278      0.756129
  H       4.032783     -1.600455      2.236771
  H       5.639284     -1.639160      4.124399
  H       6.201227     -3.793561      5.247935
  H       5.161882     -5.906012      4.446616
  H       3.552259     -5.863894      2.551315
  H       1.455360     -1.303799      0.499468
  H      -0.661315     -0.364314      1.379325
  H      -6.989710     -7.064309      5.428320
  H      -8.725919     -6.684219      5.379308
  H      -8.028584     -7.746823      4.144464
  H      -7.435869     -4.779175      4.581510
  H      -8.367290     -5.083981      1.935090
  H      -9.430297     -6.153084      2.872709
  H     -10.348256     -4.905456      5.195700
  H     -11.091776     -2.749695      6.126675
  H     -10.653037      0.559896      4.363119
  H     -11.715855     -0.256109      5.526433
  H     -11.028277     -0.415049      7.852940
  H      -9.336552     -0.003793      9.619949
  H      -7.036483      0.730172      9.008740
  H      -6.447807      1.075692      6.610319
  H      -8.146161      0.662161      4.842019
  H      -9.555852     -0.698947      2.670160
  H      -8.749187     -2.859280      1.759412
  H      -5.028611     -6.994642      6.531603
  H      -3.358314     -7.507271      6.864722
  H      -4.241143     -6.553045      8.066964
  H      -4.394933     -4.626339      6.547730
  H      -2.228967     -3.744638      6.685372
  H      -2.597867     -4.695360      8.128716
  H      -1.530458     -7.213031      8.120625
  H       0.597643     -8.389173      7.713829
  H       3.182185     -7.190673      5.278293
  H       2.560783     -8.641587      6.083755
  H       3.674782     -9.416077      7.996691
  H       5.266270     -9.071167      9.873206
  H       6.230612     -6.812133     10.293952
  H       5.586406     -4.902242      8.825155
  H       3.986666     -5.248658      6.963456
  H       1.963495     -5.106895      5.290232
  H      -0.163884     -3.921789      5.710712
  N      -5.508293     -3.272911      4.786097
  N      -6.578487     -2.295315      4.466152
  H      -6.389771     -1.754660      3.602945
  H      -6.673249     -1.621502      5.240732
  H      -7.508909     -2.740920      4.317521
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.204742597826
  N      -3.925865     -3.381535      2.327206
  C      -3.312861     -3.978659      1.131947
  C      -2.806330     -5.380183      1.444745
  N      -3.812262     -6.109545      2.242767
  C      -4.910867     -6.615441      1.390098
  C      -6.152006     -6.829532      2.237918
  N      -6.300781     -5.705754      3.156524
  Mo     -4.768528     -4.561531      3.695183
  N      -3.541298     -5.490639      4.902404
  C      -2.600321     -6.472793      4.336181
  C      -3.222395     -7.146262      3.121061
  H      -2.329169     -7.234798      5.079732
  H      -1.653319     -5.979989      4.056822
  H      -4.036384     -7.806714      3.449025
  H      -2.482633     -7.755325      2.571758
  H      -7.033517     -6.925455      1.578567
  H      -6.080806     -7.780673      2.797056
  H      -5.112269     -5.843692      0.634960
  H      -4.613435     -7.540039      0.864143
  H      -2.448290     -3.381587      0.806527
  H      -4.027461     -3.990338      0.288726
  H      -1.889861     -5.293477      2.040214
  H      -2.561040     -5.934864      0.521138
  C      -3.873146     -1.172261      1.144331
  C      -3.746723     -1.924443      2.471978
  C      -2.462149     -1.528855      3.259635
  C      -1.162327     -2.035360      2.698046
  C      -0.680309     -3.291342      3.095529
  C       0.507562     -3.808375      2.587880
  C       1.271944     -3.074839      1.670182
  C       2.600214     -3.612826      1.178325
  C       3.629335     -3.661189      2.288558
  C       4.240515     -2.483625      2.742647
  C       5.149826     -2.512573      3.800097
  C       5.466004     -3.723826      4.423634
  C       4.870754     -4.903702      3.975015
  C       3.957920     -4.869602      2.916820
  C       0.801865     -1.814627      1.278427
  C      -0.397301     -1.301893      1.781780
  C      -7.845369     -6.916308      4.745041
  C      -7.574077     -5.672738      3.890619
  C      -8.783343     -5.335795      2.949723
  C      -9.457470     -4.080205      3.432397
  C     -10.130424     -4.001363      4.664052
  C     -10.525294     -2.770693      5.182847
  C     -10.302150     -1.575901      4.479136
  C     -10.586736     -0.235319      5.119357
  C      -9.499710      0.070813      6.131608
  C      -9.705362     -0.095195      7.505536
  C      -8.665719      0.125974      8.414438
  C      -7.404894      0.517200      7.961403
  C      -7.189964      0.697442      6.590857
  C      -8.230411      0.475080      5.687121
  C      -9.721601     -1.659712      3.210464
  C      -9.288533     -2.890074      2.705840
  C      -4.103184     -6.759387      6.969131
  C      -3.644816     -5.422736      6.376529
  C      -2.401496     -4.825124      7.091651
  C      -1.081196     -5.530298      6.921968
  C      -0.815019     -6.787539      7.487780
  C       0.396749     -7.437530      7.253741
  C       1.392771     -6.851927      6.459179
  C       2.716195     -7.546922      6.222217
  C       3.697539     -7.346067      7.361344
  C       4.074915     -8.415841      8.180726
  C       4.969491     -8.226118      9.238060
  C       5.499880     -6.959734      9.487784
  C       5.129505     -5.883598      8.675295
  C       4.234188     -6.075894      7.622889
  C       1.148324     -5.576926      5.933726
  C      -0.063473     -4.928223      6.171183
  H      -4.783802     -1.474916      0.607677
  H      -3.012290     -1.337184      0.482849
  H      -3.932141     -0.092732      1.342231
  H      -4.565435     -1.572182      3.118861
  H      -2.443991     -0.429129      3.323522
  H      -2.586874     -1.911708      4.284094
  H      -1.257912     -3.860454      3.825098
  H       0.864400     -4.783383      2.929739
  H       2.959495     -2.976281      0.356198
  H       2.462230     -4.627373      0.774696
  H       3.997154     -1.533384      2.262678
  H       5.617586     -1.586862      4.138597
  H       6.177931     -3.748584      5.249943
  H       5.123082     -5.853448      4.448364
  H       3.499725     -5.796830      2.564094
  H       1.389301     -1.221813      0.573052
  H      -0.732611     -0.309561      1.470430
  H      -6.997228     -7.119754      5.414589
  H      -8.739261     -6.764637      5.364607
  H      -8.022685     -7.802289      4.119640
  H      -7.466468     -4.834101      4.591614
  H      -8.405511     -5.138987      1.936296
  H      -9.461297     -6.200255      2.889481
  H     -10.313023     -4.909767      5.242405
  H     -11.000480     -2.732316      6.165812
  H     -10.594843      0.547150      4.346649
  H     -11.574564     -0.237177      5.601881
  H     -10.689772     -0.396192      7.871035
  H      -8.845533     -0.003382      9.483143
  H      -6.596759      0.695472      8.672303
  H      -6.213869      1.029608      6.230505
  H      -8.065855      0.635636      4.617422
  H      -9.570700     -0.750298      2.623616
  H      -8.811334     -2.930914      1.723065
  H      -5.041100     -7.076847      6.492859
  H      -3.366691     -7.564479      6.844445
  H      -4.285131     -6.645886      8.047419
  H      -4.447872     -4.694958      6.565729
  H      -2.294448     -3.786493      6.741935
  H      -2.662082     -4.772840      8.161797
  H      -1.562183     -7.268052      8.122823
  H       0.579240     -8.416322      7.704533
  H       3.155101     -7.155935      5.290941
  H       2.550059     -8.624541      6.076454
  H       3.666035     -9.410282      7.984952
  H       5.254185     -9.072567      9.866019
  H       6.200186     -6.810488     10.311383
  H       5.541264     -4.889919      8.862676
  H       3.945221     -5.229542      6.996218
  H       1.917435     -5.084513      5.332551
  H      -0.223719     -3.927402      5.765233
  N      -5.553150     -3.311349      4.821770
  N      -6.635750     -2.342436      4.518081
  H      -6.487779     -1.817887      3.636552
  H      -6.707658     -1.654624      5.283877
  H      -7.566420     -2.797275      4.413816
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.205328280337
  N      -3.976570     -3.367455      2.372877
  C      -3.356661     -3.939665      1.168793
  C      -2.834615     -5.340948      1.459425
  N      -3.832122     -6.095853      2.244212
  C      -4.924641     -6.599865      1.382159
  C      -6.163861     -6.841151      2.226454
  N      -6.325232     -5.731437      3.160336
  Mo     -4.805081     -4.581378      3.720837
  N      -3.569723     -5.517660      4.914388
  C      -2.617396     -6.480472      4.332223
  C      -3.231173     -7.140561      3.105632
  H      -2.336281     -7.249967      5.064073
  H      -1.676606     -5.971866      4.059774
  H      -4.037524     -7.816403      3.420898
  H      -2.483832     -7.731590      2.546959
  H      -7.044924     -6.938717      1.566656
  H      -6.080751     -7.799068      2.771997
  H      -5.134418     -5.818894      0.638933
  H      -4.617030     -7.512783      0.841747
  H      -2.497840     -3.328172      0.854888
  H      -4.069763     -3.944633      0.324347
  H      -1.918885     -5.252317      2.055705
  H      -2.581929     -5.876834      0.526644
  C      -3.945850     -1.138311      1.228365
  C      -3.811494     -1.911874      2.542912
  C      -2.530204     -1.517220      3.338182
  C      -1.225120     -2.002382      2.769404
  C      -0.732049     -3.260952      3.145366
  C       0.458211     -3.760797      2.625693
  C       1.214747     -3.006102      1.718746
  C       2.543939     -3.527632      1.211383
  C       3.580415     -3.585540      2.314040
  C       4.196384     -2.412162      2.773737
  C       5.113427     -2.451200      3.824448
  C       5.432392     -3.668404      4.435944
  C       4.832131     -4.843978      3.981729
  C       3.912008     -4.799848      2.930127
  C       0.735100     -1.742167      1.350688
  C      -0.467122     -1.247285      1.864767
  C      -7.855221     -6.979572      4.736034
  C      -7.598073     -5.722043      3.896581
  C      -8.814170     -5.384296      2.964041
  C      -9.471494     -4.117691      3.442853
  C     -10.100920     -4.009650      4.695321
  C     -10.460396     -2.764567      5.206398
  C     -10.248016     -1.585344      4.473775
  C     -10.466624     -0.229498      5.107480
  C      -9.292623      0.071060      6.020368
  C      -9.379152     -0.084547      7.408233
  C      -8.259351      0.122467      8.220441
  C      -7.036334      0.488163      7.655663
  C      -6.940090      0.659142      6.270294
  C      -8.060634      0.451866      5.463203
  C      -9.722897     -1.699388      3.183161
  C      -9.321101     -2.943242      2.686980
  C      -4.124780     -6.835824      6.951983
  C      -3.682754     -5.480859      6.389296
  C      -2.452849     -4.882220      7.126069
  C      -1.124167     -5.568699      6.948623
  C      -0.845530     -6.831416      7.495274
  C       0.373514     -7.464935      7.252991
  C       1.364962     -6.855912      6.470346
  C       2.696800     -7.532115      6.224699
  C       3.676379     -7.336624      7.366450
  C       4.062743     -8.413037      8.172836
  C       4.955592     -8.228453      9.232741
  C       5.475027     -6.960687      9.498065
  C       5.095456     -5.877738      8.698769
  C       4.201932     -6.064865      7.643762
  C       1.107828     -5.574766      5.965048
  C      -0.111747     -4.943269      6.209710
  H      -4.853513     -1.441947      0.686930
  H      -3.083659     -1.282243      0.563544
  H      -4.016762     -0.062913      1.444403
  H      -4.632996     -1.578555      3.196424
  H      -2.522098     -0.418545      3.420658
  H      -2.653343     -1.917961      4.355933
  H      -1.304063     -3.846461      3.866476
  H       0.822708     -4.739412      2.948884
  H       2.892924     -2.877156      0.395644
  H       2.409289     -4.537511      0.795029
  H       3.951438     -1.457690      2.302772
  H       5.584863     -1.528854      4.167328
  H       6.149876     -3.700771      5.257272
  H       5.086686     -5.797824      4.445885
  H       3.450530     -5.723717      2.572273
  H       1.316886     -1.132905      0.654572
  H      -0.810816     -0.252305      1.571190
  H      -7.005095     -7.179775      5.404227
  H      -8.752477     -6.848847      5.355390
  H      -8.018821     -7.859301      4.098162
  H      -7.497625     -4.892466      4.609467
  H      -8.447344     -5.197331      1.944696
  H      -9.496773     -6.246013      2.917244
  H     -10.269411     -4.904804      5.298318
  H     -10.894550     -2.702618      6.207094
  H     -10.523572      0.540259      4.324259
  H     -11.412140     -0.207077      5.667535
  H     -10.332357     -0.366711      7.861107
  H      -8.346424      0.001634      9.301731
  H      -6.165727      0.655310      8.291652
  H      -5.994288      0.974017      5.823463
  H      -7.988966      0.605280      4.382249
  H      -9.582424     -0.802658      2.574507
  H      -8.876688     -3.006676      1.690232
  H      -5.050361     -7.161632      6.457383
  H      -3.372239     -7.625774      6.824507
  H      -4.323025     -6.744119      8.029608
  H      -4.497447     -4.768487      6.587699
  H      -2.356846     -3.834777      6.799827
  H      -2.720523     -4.856942      8.195388
  H      -1.588837     -7.329968      8.121221
  H       0.565745     -8.448690      7.688837
  H       3.130812     -7.122116      5.299156
  H       2.543266     -8.609305      6.062594
  H       3.662383     -9.408547      7.964794
  H       5.247536     -9.080102      9.850421
  H       6.173975     -6.815595     10.323686
  H       5.498716     -4.882865      8.898387
  H       3.906023     -5.213625      7.027164
  H       1.873235     -5.064340      5.373784
  H      -0.281620     -3.937064      5.820989
  N      -5.598267     -3.353677      4.865280
  N      -6.695256     -2.395675      4.580100
  H      -6.589607     -1.886795      3.682873
  H      -6.745795     -1.694104      5.336228
  H      -7.623489     -2.860637      4.520023
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.206250400822
  N      -4.001504     -3.347467      2.416828
  C      -3.377406     -3.895615      1.203824
  C      -2.843332     -5.297839      1.473029
  N      -3.834911     -6.074577      2.243742
  C      -4.921488     -6.572901      1.371482
  C      -6.159694     -6.840069      2.210755
  N      -6.331655     -5.749459      3.165681
  Mo     -4.825206     -4.588031      3.742644
  N      -3.581066     -5.527250      4.923837
  C      -2.622517     -6.478534      4.331124
  C      -3.228972     -7.126011      3.093602
  H      -2.337801     -7.254710      5.054390
  H      -1.683902     -5.961273      4.066314
  H      -4.031119     -7.811745      3.397674
  H      -2.475769     -7.704838      2.530163
  H      -7.040592     -6.933616      1.549855
  H      -6.067637     -7.807140      2.738025
  H      -5.137453     -5.781808      0.640999
  H      -4.606045     -7.474002      0.815765
  H      -2.524143     -3.271157      0.900236
  H      -4.090699     -3.892907      0.359641
  H      -1.928993     -5.209906      2.071051
  H      -2.584411     -5.815642      0.531721
  C      -3.988833     -1.098450      1.311980
  C      -3.847026     -1.893846      2.612457
  C      -2.566649     -1.504738      3.413487
  C      -1.258023     -1.969757      2.834618
  C      -0.752273     -3.229874      3.189357
  C       0.440728     -3.711520      2.658152
  C       1.188697     -2.934953      1.762519
  C       2.520632     -3.437594      1.242481
  C       3.550842     -3.538985      2.347919
  C       4.143137     -2.381961      2.876961
  C       5.054449     -2.463884      3.930476
  C       5.390762     -3.708371      4.476331
  C       4.813731     -4.867270      3.953238
  C       3.899695     -4.780289      2.898475
  C       0.697581     -1.668840      1.417427
  C      -0.508382     -1.193286      1.941223
  C      -7.809089     -7.068946      4.737711
  C      -7.592913     -5.787382      3.921845
  C      -8.830215     -5.457349      3.014461
  C      -9.472604     -4.181956      3.491559
  C     -10.042067     -4.044125      4.769885
  C     -10.393449     -2.788875      5.261044
  C     -10.234790     -1.629452      4.484433
  C     -10.450533     -0.258881      5.087064
  C      -9.224047      0.104377      5.903515
  C      -9.199828     -0.027505      7.296422
  C      -8.031346      0.239429      8.017743
  C      -6.870466      0.643310      7.355841
  C      -6.886059      0.792750      5.964527
  C      -8.054765      0.524876      5.248236
  C      -9.767352     -1.774889      3.174684
  C      -9.370651     -3.027685      2.697054
  C      -4.127393     -6.848746      6.962672
  C      -3.685003     -5.493469      6.400397
  C      -2.450972     -4.899201      7.133916
  C      -1.124394     -5.587647      6.951146
  C      -0.850146     -6.857611      7.482764
  C       0.367153     -7.491834      7.233405
  C       1.361439     -6.876035      6.459522
  C       2.691380     -7.553312      6.205407
  C       3.674489     -7.371297      7.346526
  C       4.060310     -8.456667      8.140977
  C       4.956740     -8.284897      9.200108
  C       5.480440     -7.021254      9.476441
  C       5.101388     -5.929286      8.689190
  C       4.204139     -6.103496      7.635013
  C       1.108674     -5.587577      5.970085
  C      -0.109450     -4.955757      6.221396
  H      -4.895231     -1.399901      0.767106
  H      -3.126977     -1.223930      0.642755
  H      -4.067771     -0.027555      1.546807
  H      -4.669466     -1.579460      3.274459
  H      -2.565982     -0.407827      3.517605
  H      -2.687238     -1.925164      4.423402
  H      -1.317590     -3.831129      3.902741
  H       0.814736     -4.691969      2.964724
  H       2.873333     -2.756669      0.453382
  H       2.388324     -4.431314      0.787983
  H       3.884198     -1.406704      2.457986
  H       5.507309     -1.553803      4.327808
  H       6.102680     -3.774091      5.300772
  H       5.080872     -5.841048      4.367081
  H       3.455651     -5.690753      2.487101
  H       1.272764     -1.043114      0.730472
  H      -0.861183     -0.196453      1.665066
  H      -6.944865     -7.263400      5.389431
  H      -8.700184     -6.973590      5.371932
  H      -7.961240     -7.937626      4.082474
  H      -7.501619     -4.973109      4.653446
  H      -8.488683     -5.283971      1.984045
  H      -9.514599     -6.318699      2.994480
  H     -10.172109     -4.923085      5.405514
  H     -10.783147     -2.703222      6.278225
  H     -10.585237      0.482504      4.286196
  H     -11.354845     -0.244348      5.711644
  H     -10.103988     -0.338932      7.824253
  H      -8.031684      0.136114      9.104405
  H      -5.962257      0.857609      7.921252
  H      -5.991038      1.139437      5.442586
  H      -8.072665      0.664317      4.163174
  H      -9.668856     -0.895401      2.533500
  H      -8.968717     -3.114147      1.684365
  H      -5.059608     -7.168065      6.476108
  H      -3.380431     -7.642553      6.825404
  H      -4.314518     -6.759719      8.042671
  H      -4.497058     -4.779669      6.604280
  H      -2.353525     -3.851621      6.808248
  H      -2.714898     -4.873743      8.204135
  H      -1.595444     -7.361397      8.102239
  H       0.556254     -8.481417      7.657202
  H       3.124316     -7.135391      5.282861
  H       2.534629     -8.628452      6.033184
  H       3.656630     -9.449002      7.924268
  H       5.248187     -9.143430      9.808484
  H       6.182285     -6.886355     10.301379
  H       5.508117     -4.937556      8.897351
  H       3.909499     -5.245666      7.027250
  H       1.875822     -5.072553      5.384772
  H      -0.276265     -3.944105      5.845227
  N      -5.627027     -3.375657      4.897180
  N      -6.765743     -2.455221      4.644371
  H      -6.691610     -1.931618      3.752150
  H      -6.820954     -1.760181      5.406235
  H      -7.679719     -2.947170      4.591833
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.207310706134
  N      -4.032013     -3.322080      2.474376
  C      -3.405204     -3.848090      1.252225
  C      -2.858243     -5.249261      1.498724
  N      -3.842818     -6.046880      2.255786
  C      -4.926105     -6.539261      1.376277
  C      -6.159011     -6.833338      2.213368
  N      -6.342256     -5.761401      3.187864
  Mo     -4.845625     -4.592000      3.779190
  N      -3.594104     -5.539930      4.943647
  C      -2.629388     -6.475805      4.337068
  C      -3.228705     -7.106821      3.088498
  H      -2.341669     -7.261459      5.048804
  H      -1.693685     -5.948205      4.082244
  H      -4.024478     -7.805816      3.378506
  H      -2.468004     -7.667709      2.517027
  H      -7.040024     -6.925918      1.552467
  H      -6.054625     -7.807737      2.724383
  H      -5.151179     -5.737077      0.660758
  H      -4.603838     -7.427578      0.804116
  H      -2.557707     -3.212371      0.956143
  H      -4.121128     -3.839002      0.410528
  H      -1.945682     -5.162954      2.099574
  H      -2.593787     -5.748408      0.548797
  C      -4.030085     -1.051226      1.414547
  C      -3.874081     -1.873528      2.696653
  C      -2.586456     -1.500396      3.493253
  C      -1.281642     -1.948080      2.892059
  C      -0.766527     -3.212973      3.215556
  C       0.428254     -3.674214      2.670314
  C       1.168498     -2.871884      1.791122
  C       2.504402     -3.351830      1.259569
  C       3.521088     -3.520924      2.369225
  C       4.060865     -2.397998      3.015784
  C       4.961972     -2.545799      4.070804
  C       5.340326     -3.823567      4.500812
  C       4.814763     -4.948017      3.861172
  C       3.910679     -4.795245      2.805134
  C       0.666201     -1.602823      1.474154
  C      -0.541279     -1.147451      2.012287
  C      -7.774077     -7.148814      4.743334
  C      -7.594702     -5.843663      3.955539
  C      -8.847926     -5.523860      3.065433
  C      -9.469921     -4.228790      3.515194
  C     -10.003140     -4.047341      4.803794
  C     -10.345966     -2.776968      5.260280
  C     -10.211730     -1.644598      4.440495
  C     -10.420074     -0.256001      5.003314
  C      -9.175815      0.139919      5.776996
  C      -9.110967      0.034438      7.170987
  C      -7.925719      0.327931      7.853665
  C      -6.789065      0.732825      7.151133
  C      -6.845607      0.855282      5.758164
  C      -8.030778      0.560781      5.080536
  C      -9.774959     -1.833481      3.125393
  C      -9.388721     -3.101795      2.679945
  C      -4.112550     -6.876431      6.980025
  C      -3.685269     -5.514624      6.421312
  C      -2.449671     -4.917381      7.149839
  C      -1.122599     -5.603695      6.962382
  C      -0.845548     -6.874693      7.489592
  C       0.369688     -7.508958      7.230834
  C       1.360235     -6.891081      6.453945
  C       2.687746     -7.569351      6.189088
  C       3.685063     -7.379806      7.316848
  C       4.077156     -8.459347      8.116117
  C       4.986832     -8.281145      9.162920
  C       5.517469     -7.016783      9.422030
  C       5.131841     -5.930432      8.630064
  C       4.221504     -6.111034      7.588248
  C       1.106268     -5.599934      5.971292
  C      -0.111121     -4.969295      6.229900
  H      -4.938892     -1.346405      0.870129
  H      -3.172670     -1.157526      0.736275
  H      -4.113213      0.013927      1.673136
  H      -4.689475     -1.573269      3.374285
  H      -2.587981     -0.405921      3.621050
  H      -2.696772     -1.943050      4.494895
  H      -1.325440     -3.832881      3.918210
  H       0.810337     -4.658615      2.953408
  H       2.869126     -2.628834      0.514337
  H       2.374104     -4.317752      0.748084
  H       3.768643     -1.397622      2.687901
  H       5.373901     -1.661492      4.560163
  H       6.043436     -3.941183      5.327017
  H       5.113764     -5.946061      4.185781
  H       3.506035     -5.678422      2.303557
  H       1.235277     -0.957829      0.799940
  H      -0.901716     -0.147034      1.759705
  H      -6.896762     -7.341670      5.377706
  H      -8.657894     -7.085032      5.391959
  H      -7.919162     -8.004813      4.069819
  H      -7.516000     -5.044750      4.705746
  H      -8.528505     -5.387293      2.022616
  H      -9.542139     -6.377215      3.087811
  H     -10.112851     -4.904092      5.473010
  H     -10.709180     -2.657510      6.283882
  H     -10.580568      0.459143      4.183569
  H     -11.307761     -0.228090      5.650694
  H      -9.995883     -0.279417      7.728869
  H      -7.893668      0.244531      8.941612
  H      -5.867429      0.967013      7.686181
  H      -5.969338      1.200436      5.204535
  H      -8.081300      0.679032      3.994116
  H      -9.692292     -0.976066      2.452835
  H      -9.008102     -3.221100      1.662475
  H      -5.044694     -7.201620      6.497567
  H      -3.359173     -7.662640      6.834719
  H      -4.294051     -6.793210      8.061477
  H      -4.500648     -4.807803      6.636211
  H      -2.355112     -3.869123      6.825273
  H      -2.711110     -4.894346      8.220834
  H      -1.587852     -7.379823      8.111608
  H       0.560609     -8.500109      7.650265
  H       3.108653     -7.157212      5.258429
  H       2.529056     -8.645784      6.026950
  H       3.668219     -9.452456      7.912892
  H       5.283140     -9.135326      9.775166
  H       6.229604     -6.876959     10.237351
  H       5.543774     -4.938034      8.824780
  H       3.922241     -5.257744      6.976772
  H       1.871016     -5.083414      5.383863
  H      -0.280298     -3.956350      5.858125
  N      -5.652390     -3.403535      4.953591
  N      -6.800391     -2.487179      4.711395
  H      -6.727144     -1.946765      3.829468
  H      -6.853758     -1.808990      5.487280
  H      -7.711887     -2.983017      4.648700
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.208276786797
  N      -4.069891     -3.303778      2.533371
  C      -3.445069     -3.807195      1.300045
  C      -2.883806     -5.206841      1.522259
  N      -3.857264     -6.025333      2.270255
  C      -4.940226     -6.514003      1.388516
  C      -6.165512     -6.833599      2.226928
  N      -6.356184     -5.779001      3.219231
  Mo     -4.867579     -4.602761      3.820405
  N      -3.603183     -5.556708      4.963956
  C      -2.633855     -6.476891      4.340694
  C      -3.231362     -7.092468      3.084251
  H      -2.339617     -7.271204      5.040066
  H      -1.702458     -5.938868      4.091856
  H      -4.019733     -7.803583      3.364569
  H      -2.466349     -7.636581      2.502433
  H      -7.048128     -6.925350      1.568129
  H      -6.048690     -7.814401      2.722552
  H      -5.177007     -5.702574      0.687294
  H      -4.613134     -7.390156      0.800522
  H      -2.604686     -3.160003      1.008830
  H      -4.166190     -3.792026      0.463061
  H      -1.970455     -5.120996      2.121901
  H      -2.617687     -5.687769      0.563386
  C      -4.085112     -1.014246      1.514471
  C      -3.912530     -1.859643      2.779422
  C      -2.618737     -1.496069      3.570233
  C      -1.316485     -1.923557      2.948702
  C      -0.787948     -3.189851      3.244484
  C       0.410468     -3.627472      2.687800
  C       1.140866     -2.799443      1.824210
  C       2.483107     -3.252558      1.284643
  C       3.486067     -3.480563      2.396091
  C       3.973364     -2.398377      3.145864
  C       4.862284     -2.603474      4.201411
  C       5.280599     -3.899112      4.528977
  C       4.806718     -4.982724      3.786984
  C       3.914767     -4.772644      2.730354
  C       0.623432     -1.530553      1.532098
  C      -0.587489     -1.098643      2.081898
  C      -7.753023     -7.216743      4.761768
  C      -7.600915     -5.895089      3.995375
  C      -8.865259     -5.583305      3.117433
  C      -9.466016     -4.268661      3.537402
  C      -9.967898     -4.043073      4.831740
  C     -10.300626     -2.758019      5.252855
  C     -10.184827     -1.653760      4.392960
  C     -10.382668     -0.248133      4.916043
  C      -9.117896      0.175795      5.640323
  C      -9.003733      0.089942      7.032652
  C      -7.798546      0.404693      7.669407
  C      -6.691683      0.812145      6.921758
  C      -6.798011      0.914647      5.530071
  C      -8.002698      0.598781      4.898378
  C      -9.775100     -1.886489      3.075956
  C      -9.400211     -3.169866      2.664041
  C      -4.090595     -6.906472      6.999157
  C      -3.675733     -5.539738      6.442898
  C      -2.434370     -4.942276      7.161393
  C      -1.108290     -5.628681      6.966127
  C      -0.829828     -6.901817      7.487153
  C       0.383726     -7.535900      7.220411
  C       1.372110     -6.915094      6.443191
  C       2.698072     -7.593625      6.170495
  C       3.703246     -7.403592      7.291355
  C       4.098745     -8.482408      8.089905
  C       5.015771     -8.303984      9.130334
  C       5.550322     -7.040128      9.383739
  C       5.161115     -5.954399      8.592546
  C       4.243515     -6.135212      7.557134
  C       1.117693     -5.621091      5.967835
  C      -0.098957     -4.991417      6.232938
  H      -4.996610     -1.305788      0.972500
  H      -3.233021     -1.101488      0.826731
  H      -4.173480      0.045156      1.794283
  H      -4.721386     -1.573855      3.471273
  H      -2.625244     -0.404206      3.718721
  H      -2.717626     -1.957953      4.564397
  H      -1.337973     -3.828378      3.937639
  H       0.804505     -4.612568      2.951627
  H       2.856424     -2.491370      0.582794
  H       2.360365     -4.190272      0.721467
  H       3.649001     -1.384927      2.898949
  H       5.233152     -1.750253      4.771811
  H       5.973193     -4.062062      5.356266
  H       5.135728     -5.993576      4.032848
  H       3.549658     -5.623584      2.149287
  H       1.184753     -0.866094      0.870289
  H      -0.958448     -0.096818      1.850857
  H      -6.864819     -7.409697      5.380694
  H      -8.628938     -7.174711      5.423121
  H      -7.896769     -8.062720      4.075214
  H      -7.531471     -5.107473      4.758649
  H      -8.563288     -5.483015      2.065460
  H      -9.569909     -6.426184      3.177762
  H     -10.061905     -4.876906      5.531880
  H     -10.640848     -2.604403      6.279813
  H     -10.570289      0.440559      4.079667
  H     -11.250707     -0.204068      5.588521
  H      -9.864983     -0.227385      7.624377
  H      -7.727293      0.336049      8.756558
  H      -5.754115      1.062048      7.420863
  H      -5.944700      1.259020      4.941455
  H      -8.092453      0.701025      3.812979
  H      -9.703831     -1.051765      2.374221
  H      -9.038607     -3.322542      1.644223
  H      -5.027877     -7.231904      6.527312
  H      -3.336464     -7.689018      6.839293
  H      -4.258113     -6.829682      8.083336
  H      -4.491338     -4.837484      6.671460
  H      -2.341923     -3.893893      6.836488
  H      -2.689141     -4.919468      8.234055
  H      -1.569800     -7.408820      8.110390
  H       0.575709     -8.529097      7.634624
  H       3.112595     -7.182117      5.236719
  H       2.537885     -8.670225      6.010959
  H       3.686870     -9.475267      7.891135
  H       5.314717     -9.157674      9.742071
  H       6.268179     -6.900228     10.194080
  H       5.576016     -4.962292      8.782781
  H       3.941886     -5.282600      6.946114
  H       1.880970     -5.102213      5.380368
  H      -0.269259     -3.976611      5.866611
  N      -5.678671     -3.438803      5.015796
  N      -6.825095     -2.515152      4.778192
  H      -6.734275     -1.948441      3.914803
  H      -6.882698     -1.861550      5.573131
  H      -7.737969     -3.004751      4.685647
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.208986213082
  N      -4.101925     -3.290496      2.585773
  C      -3.481464     -3.775169      1.342344
  C      -2.907530     -5.172666      1.544029
  N      -3.869958     -6.008191      2.286496
  C      -4.953560     -6.495480      1.405079
  C      -6.171254     -6.835619      2.245996
  N      -6.367051     -5.794322      3.251574
  Mo     -4.884486     -4.612724      3.859183
  N      -3.607185     -5.570319      4.983969
  C      -2.634653     -6.476922      4.345799
  C      -3.232563     -7.080319      3.084347
  H      -2.333407     -7.278011      5.034391
  H      -1.707537     -5.930072      4.100414
  H      -4.014225     -7.801196      3.358296
  H      -2.465218     -7.610734      2.493048
  H      -7.055580     -6.927691      1.589705
  H      -6.043689     -7.820898      2.729802
  H      -5.201326     -5.677617      0.715119
  H      -4.622920     -7.361840      0.804678
  H      -2.647906     -3.118415      1.053167
  H      -4.208483     -3.755831      0.510702
  H      -1.992339     -5.086608      2.140920
  H      -2.641916     -5.638868      0.577757
  C      -4.134801     -0.987538      1.598598
  C      -3.945995     -1.849827      2.849816
  C      -2.646373     -1.491438      3.633063
  C      -1.347199     -1.904091      2.995143
  C      -0.806766     -3.169432      3.273328
  C       0.393806     -3.589532      2.707910
  C       1.113995     -2.744795      1.851804
  C       2.460299     -3.177831      1.305616
  C       3.456456     -3.443584      2.414656
  C       3.905286     -2.394132      3.231885
  C       4.789339     -2.635767      4.283516
  C       5.240718     -3.936163      4.540103
  C       4.804066     -4.987247      3.731797
  C       3.917308     -4.740469      2.678694
  C       0.583163     -1.478106      1.574784
  C      -0.629403     -1.063275      2.134230
  C      -7.742072     -7.264564      4.783623
  C      -7.607352     -5.932714      4.031458
  C      -8.877139     -5.627423      3.158719
  C      -9.461292     -4.296620      3.549277
  C      -9.947246     -4.033950      4.842762
  C     -10.272687     -2.737037      5.231973
  C     -10.162950     -1.656878      4.341235
  C     -10.353256     -0.237717      4.829612
  C      -9.077460      0.205174      5.522674
  C      -8.934867      0.136729      6.913483
  C      -7.718724      0.465463      7.521739
  C      -6.629689      0.870101      6.746512
  C      -6.764770      0.954824      5.356142
  C      -7.979990      0.624660      4.752959
  C      -9.765613     -1.926285      3.027336
  C      -9.399430     -3.221891      2.646248
  C      -4.067773     -6.930372      7.018289
  C      -3.661913     -5.560260      6.463704
  C      -2.413751     -4.963749      7.171096
  C      -1.089242     -5.651180      6.967049
  C      -0.810109     -6.926739      7.481679
  C       0.401761     -7.560949      7.207738
  C       1.388630     -6.937468      6.430805
  C       2.713223     -7.616297      6.151673
  C       3.722104     -7.431604      7.270184
  C       4.118830     -8.513961      8.063343
  C       5.039275     -8.340600      9.101680
  C       5.575937     -7.078313      9.358433
  C       5.185363     -5.989032      8.572711
  C       4.264429     -6.164826      7.539373
  C       1.134244     -5.640786      5.962442
  C      -0.081443     -5.011541      6.233524
  H      -5.049299     -1.277226      1.060630
  H      -3.288371     -1.059520      0.902077
  H      -4.227290      0.067182      1.894524
  H      -4.748564     -1.575650      3.553610
  H      -2.656688     -0.401517      3.795012
  H      -2.734446     -1.965787      4.622412
  H      -1.347798     -3.820205      3.962373
  H       0.798615     -4.573193      2.960675
  H       2.836754     -2.391892      0.633237
  H       2.343678     -4.095236      0.708797
  H       3.554345     -1.377701      3.041121
  H       5.130442     -1.807581      4.906628
  H       5.929131     -4.128053      5.364525
  H       5.157761     -6.001314      3.923227
  H       3.580596     -5.565725      2.046074
  H       1.136413     -0.800913      0.919005
  H      -1.009743     -0.061900      1.916719
  H      -6.846927     -7.457598      5.392435
  H      -8.612570     -7.236118      5.453078
  H      -7.885484     -8.104095      4.088902
  H      -7.545444     -5.151975      4.802574
  H      -8.585390     -5.558393      2.101446
  H      -9.590925     -6.459992      3.247916
  H     -10.035589     -4.848234      5.566473
  H     -10.601764     -2.554711      6.257879
  H     -10.554714      0.429179      3.978998
  H     -11.210210     -0.177378      5.514819
  H      -9.782035     -0.179236      7.525792
  H      -7.624770      0.410130      8.607946
  H      -5.683283      1.130247      7.223245
  H      -5.924878      1.294318      4.745995
  H      -8.092016      0.711824      3.668409
  H      -9.696642     -1.110864      2.303078
  H      -9.047106     -3.402889      1.627898
  H      -5.011598     -7.253544      6.558389
  H      -3.315698     -7.711490      6.843165
  H      -4.219751     -6.859410      8.105135
  H      -4.476249     -4.860708      6.704861
  H      -2.322960     -3.915416      6.845529
  H      -2.660572     -4.940498      8.245648
  H      -1.548115     -7.435517      8.105720
  H       0.594171     -8.556270      7.616753
  H       3.125322     -7.201855      5.218097
  H       2.551253     -8.692206      5.989250
  H       3.705342     -9.505672      7.861936
  H       5.339195     -9.197039      9.709157
  H       6.296450     -6.942398     10.167148
  H       5.601842     -4.998037      8.765602
  H       3.961903     -5.309574      6.932572
  H       1.896470     -5.119641      5.375535
  H      -0.252096     -3.994960      5.872202
  N      -5.699422     -3.471093      5.073238
  N      -6.837139     -2.532907      4.838037
  H      -6.716256     -1.934585      4.000160
  H      -6.905182     -1.908805      5.654435
  H      -7.752442     -3.008800      4.702370
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.199101266860
  N      -4.142797     -3.305434      2.679894
  C      -3.524433     -3.754014      1.421911
  C      -2.959843     -5.156897      1.579960
  N      -3.926337     -6.008432      2.296650
  C      -5.010549     -6.468701      1.402930
  C      -6.228216     -6.828229      2.231292
  N      -6.425193     -5.816510      3.266018
  Mo     -4.937410     -4.658172      3.909376
  N      -3.657906     -5.650532      5.002896
  C      -2.685018     -6.532474      4.337471
  C      -3.285380     -7.101311      3.062281
  H      -2.383141     -7.355176      5.000351
  H      -1.758787     -5.978328      4.108714
  H      -4.065528     -7.831042      3.317358
  H      -2.517896     -7.613304      2.454350
  H      -7.109063     -6.898952      1.568885
  H      -6.104718     -7.828090      2.687421
  H      -5.256494     -5.630314      0.736776
  H      -4.680736     -7.317769      0.778492
  H      -2.686958     -3.095192      1.148519
  H      -4.252821     -3.707206      0.592208
  H      -2.046524     -5.097692      2.182605
  H      -2.696038     -5.595175      0.600360
  C      -4.125288     -0.966193      1.776686
  C      -3.964781     -1.878045      2.995972
  C      -2.667873     -1.580385      3.804046
  C      -1.369406     -2.002635      3.173785
  C      -0.874751     -3.294446      3.408657
  C       0.328935     -3.724236      2.858632
  C       1.102030     -2.862473      2.069132
  C       2.459324     -3.309591      1.564206
  C       3.381443     -3.685263      2.706089
  C       3.805883     -2.713156      3.624910
  C       4.618751     -3.057797      4.704630
  C       5.018773     -4.386076      4.888635
  C       4.602607     -5.361758      3.981201
  C       3.789922     -5.011334      2.898687
  C       0.614650     -1.571101      1.830580
  C      -0.604736     -1.147508      2.368624
  C      -7.828134     -7.338127      4.709860
  C      -7.675712     -5.974214      4.024924
  C      -8.928602     -5.618414      3.144844
  C      -9.468421     -4.259979      3.503622
  C      -9.931398     -3.958697      4.797029
  C     -10.229928     -2.647392      5.162326
  C     -10.104300     -1.588710      4.248850
  C     -10.256849     -0.156093      4.713984
  C      -8.963497      0.283361      5.376792
  C      -8.794976      0.216032      6.765026
  C      -7.563483      0.527658      7.350472
  C      -6.483961      0.916940      6.554201
  C      -6.645640      1.005231      5.166796
  C      -7.875883      0.688966      4.586049
  C      -9.719083     -1.894040      2.938319
  C      -9.390583     -3.205837      2.578646
  C      -4.041858     -7.079912      7.001628
  C      -3.694476     -5.680774      6.480740
  C      -2.457137     -5.044670      7.176771
  C      -1.096333     -5.637641      6.910952
  C      -0.711313     -6.908157      7.367535
  C       0.532281     -7.444060      7.031027
  C       1.444112     -6.726895      6.243264
  C       2.799072     -7.304220      5.892856
  C       3.834979     -7.083722      6.978811
  C       4.330020     -8.158657      7.725995
  C       5.275961     -7.953740      8.734955
  C       5.739903     -6.666405      9.008330
  C       5.251443     -5.585095      8.267770
  C       4.305705     -5.792931      7.263684
  C       1.085211     -5.435609      5.834817
  C      -0.158910     -4.902724      6.173452
  H      -5.038616     -1.218030      1.218450
  H      -3.272573     -1.028230      1.087121
  H      -4.201782      0.078276      2.111256
  H      -4.768667     -1.616751      3.702442
  H      -2.655190     -0.497356      4.007935
  H      -2.779804     -2.091828      4.773000
  H      -1.452877     -3.959129      4.053014
  H       0.698319     -4.730046      3.074862
  H       2.901516     -2.499581      0.964116
  H       2.344177     -4.182285      0.902801
  H       3.490979     -1.675505      3.492303
  H       4.943654     -2.287995      5.406726
  H       5.652059     -4.658283      5.734366
  H       4.915480     -6.398686      4.117144
  H       3.467317     -5.778485      2.190272
  H       1.208448     -0.880559      1.226477
  H      -0.949828     -0.126926      2.184854
  H      -6.942790     -7.566508      5.319609
  H      -8.708224     -7.330171      5.368476
  H      -7.969419     -8.146480      3.977291
  H      -7.617086     -5.229476      4.828270
  H      -8.630956     -5.582625      2.088290
  H      -9.681178     -6.414623      3.243800
  H     -10.028309     -4.756039      5.538083
  H     -10.547496     -2.437063      6.186394
  H     -10.469765      0.498464      3.856421
  H     -11.096284     -0.071976      5.418163
  H      -9.634347     -0.089982      7.392864
  H      -7.449511      0.470523      8.434443
  H      -5.524878      1.163310      7.012181
  H      -5.813083      1.331255      4.539963
  H      -8.004143      0.769446      3.503498
  H      -9.636653     -1.095133      2.197627
  H      -9.050305     -3.415385      1.561962
  H      -4.981127     -7.424833      6.548512
  H      -3.265141     -7.825058      6.787339
  H      -4.176623     -7.047824      8.092543
  H      -4.529943     -5.018879      6.754170
  H      -2.433684     -3.983020      6.885468
  H      -2.676172     -5.070321      8.257732
  H      -1.387774     -7.488537      7.997072
  H       0.807269     -8.437356      7.395162
  H       3.147138     -6.837834      4.957394
  H       2.703334     -8.384070      5.705182
  H       3.973523     -9.169376      7.511485
  H       5.652587     -8.804416      9.306314
  H       6.480159     -6.504949      9.793899
  H       5.610918     -4.574729      8.473332
  H       3.927400     -4.943266      6.691756
  H       1.787558     -4.841803      5.243604
  H      -0.412032     -3.887792      5.861087
  N      -5.741246     -3.556484      5.164104
  N      -6.877395     -2.615303      4.964505
  H      -6.747304     -1.994933      4.147253
  H      -6.948738     -2.013036      5.798112
  H      -7.789783     -3.094329      4.813470
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.211738084853
  N      -4.151371     -3.313954      2.683384
  C      -3.530845     -3.761608      1.425141
  C      -2.957218     -5.159505      1.584700
  N      -3.920563     -6.013887      2.303117
  C      -5.004110     -6.476116      1.410247
  C      -6.220415     -6.837551      2.235692
  N      -6.420126     -5.829854      3.272664
  Mo     -4.933580     -4.669254      3.915727
  N      -3.654526     -5.662344      5.009825
  C      -2.681051     -6.543204      4.347307
  C      -3.278191     -7.107068      3.068751
  H      -2.384597     -7.370012      5.008066
  H      -1.752880     -5.990938      4.125256
  H      -4.059292     -7.837067      3.321178
  H      -2.509154     -7.618322      2.461392
  H      -7.098744     -6.907262      1.570804
  H      -6.096758     -7.838829      2.690725
  H      -5.251391     -5.636586      0.745630
  H      -4.672694     -7.323607      0.785147
  H      -2.698833     -3.098712      1.144635
  H      -4.262125     -3.724938      0.597007
  H      -2.043384     -5.097205      2.187014
  H      -2.693549     -5.598304      0.605462
  C      -4.190064     -0.982468      1.764473
  C      -3.997792     -1.880289      2.989389
  C      -2.700224     -1.537657      3.773629
  C      -1.407598     -1.926029      3.115608
  C      -0.854866     -3.191047      3.360649
  C       0.342718     -3.585992      2.772799
  C       1.044207     -2.718131      1.924275
  C       2.384229     -3.128559      1.347591
  C       3.398470     -3.448364      2.426362
  C       3.847399     -2.445708      3.298158
  C       4.759361     -2.737184      4.311607
  C       5.236634     -4.041185      4.473328
  C       4.794364     -5.047447      3.614027
  C       3.881068     -4.750810      2.598834
  C       0.499944     -1.452027      1.680340
  C      -0.707524     -1.060443      2.264596
  C      -7.829354     -7.372512      4.678367
  C      -7.672696     -5.996255      4.023693
  C      -8.920014     -5.618023      3.142437
  C      -9.445227     -4.252931      3.497167
  C      -9.884306     -3.955972      4.799843
  C     -10.179296     -2.646895      5.177252
  C     -10.065825     -1.583998      4.268313
  C     -10.208810     -0.155490      4.751980
  C      -8.906903      0.280453      5.401003
  C      -8.715068      0.177106      6.784274
  C      -7.475237      0.473434      7.358262
  C      -6.409333      0.886091      6.555496
  C      -6.594884      1.013953      5.174146
  C      -7.834142      0.712004      4.604296
  C      -9.697668     -1.883633      2.949865
  C      -9.380154     -3.195168      2.575787
  C      -4.073053     -7.078795      7.011418
  C      -3.695837     -5.689158      6.486003
  C      -2.448894     -5.072954      7.185074
  C      -1.098732     -5.710555      6.959159
  C      -0.765936     -6.978293      7.463191
  C       0.469591     -7.560760      7.183300
  C       1.426871     -6.895233      6.406422
  C       2.775177     -7.523330      6.131387
  C       3.765195     -7.300941      7.258241
  C       4.193361     -8.368115      8.056721
  C       5.095702     -8.162035      9.104319
  C       5.582141     -6.880749      9.366480
  C       5.159571     -5.807659      8.575467
  C       4.257487     -6.017045      7.532764
  C       1.119708     -5.609170      5.944006
  C      -0.117890     -5.029011      6.225525
  H      -5.102510     -1.258738      1.216794
  H      -3.342598     -1.031737      1.067660
  H      -4.286532      0.062551      2.091759
  H      -4.801997     -1.632032      3.699914
  H      -2.717813     -0.451530      3.960461
  H      -2.775317     -2.038818      4.752179
  H      -1.379783     -3.862240      4.042420
  H       0.759896     -4.570719      2.996433
  H       2.758666     -2.316713      0.705601
  H       2.257620     -4.016728      0.708681
  H       3.475651     -1.425193      3.179218
  H       5.103852     -1.943482      4.976830
  H       5.950128     -4.272042      5.265237
  H       5.166942     -6.066676      3.733075
  H       3.542161     -5.540984      1.924617
  H       1.037670     -0.756499      1.031404
  H      -1.100359     -0.059415      2.070390
  H      -6.947736     -7.615430      5.286286
  H      -8.713301     -7.371434      5.333699
  H      -7.970637     -8.168948      3.931564
  H      -7.616177     -5.267043      4.838787
  H      -8.623146     -5.592953      2.086053
  H      -9.688089     -6.398377      3.245380
  H      -9.967564     -4.757336      5.538105
  H     -10.482225     -2.442371      6.206721
  H     -10.442858      0.509379      3.907901
  H     -11.032057     -0.084453      5.476274
  H      -9.543042     -0.150206      7.416294
  H      -7.343409      0.385465      8.437878
  H      -5.442667      1.119787      7.003631
  H      -5.773239      1.357117      4.543072
  H      -7.978288      0.819377      3.526750
  H      -9.624072     -1.080736      2.213015
  H      -9.053523     -3.399467      1.553896
  H      -5.016728     -7.407728      6.556679
  H      -3.310307     -7.837814      6.800142
  H      -4.210816     -7.040810      8.101605
  H      -4.520284     -5.010788      6.751018
  H      -2.393079     -4.017448      6.877494
  H      -2.685427     -5.076106      8.262996
  H      -1.475434     -7.516270      8.092384
  H       0.703811     -8.548547      7.588471
  H       3.178660     -7.098266      5.199084
  H       2.654215     -8.605639      5.974278
  H       3.819005     -9.374172      7.851872
  H       5.420326     -9.006597      9.714846
  H       6.288258     -6.717734     10.182265
  H       5.536394     -4.802045      8.772190
  H       3.929561     -5.172966      6.922683
  H       1.857545     -5.055876      5.357815
  H      -0.330492     -4.019598      5.871121
  N      -5.736024     -3.572195      5.173607
  N      -6.866669     -2.634787      4.969111
  H      -6.731738     -2.022812      4.149779
  H      -6.947009     -2.027778      5.797794
  H      -7.774881     -3.125774      4.818077
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.213273298692
  N      -4.197413     -3.266494      2.722601
  C      -3.587588     -3.693102      1.452446
  C      -2.986791     -5.081165      1.593257
  N      -3.925569     -5.956687      2.318567
  C      -5.014801     -6.430757      1.440285
  C      -6.209211     -6.821844      2.284038
  N      -6.415576     -5.827686      3.334559
  Mo     -4.937753     -4.641956      3.958321
  N      -3.630565     -5.628622      5.024383
  C      -2.651702     -6.487941      4.341186
  C      -3.254988     -7.046459      3.063688
  H      -2.338162     -7.319503      4.987912
  H      -1.732287     -5.921205      4.116822
  H      -4.020593     -7.791844      3.318277
  H      -2.485788     -7.538455      2.441242
  H      -7.096013     -6.905156      1.631530
  H      -6.057816     -7.823599      2.728015
  H      -5.289174     -5.590763      0.786884
  H      -4.678908     -7.267308      0.802506
  H      -2.773485     -3.012670      1.162270
  H      -4.332828     -3.665271      0.636614
  H      -2.066591     -5.009110      2.184919
  H      -2.729071     -5.508034      0.607114
  C      -4.294239     -0.930263      1.815452
  C      -4.069452     -1.830951      3.032968
  C      -2.769138     -1.474323      3.804586
  C      -1.476864     -1.841202      3.132224
  C      -0.918227     -3.108165      3.351337
  C       0.284760     -3.483628      2.762716
  C       0.986024     -2.593995      1.937296
  C       2.334617     -2.985065      1.368075
  C       3.321961     -3.363986      2.452782
  C       3.730042     -2.416819      3.403335
  C       4.616131     -2.764399      4.422418
  C       5.108247     -4.070169      4.510594
  C       4.706517     -5.021590      3.572497
  C       3.818676     -4.668865      2.552103
  C       0.432770     -1.327540      1.712562
  C      -0.781374     -0.955749      2.297552
  C      -7.759522     -7.439992      4.727388
  C      -7.651902     -6.044763      4.103718
  C      -8.918316     -5.690198      3.241542
  C      -9.435827     -4.313096      3.551741
  C      -9.828714     -3.968219      4.858084
  C     -10.130258     -2.649157      5.193108
  C     -10.056858     -1.623293      4.239001
  C     -10.174413     -0.179145      4.677049
  C      -8.833900      0.270164      5.229656
  C      -8.546117      0.171334      6.597029
  C      -7.267618      0.463231      7.081694
  C      -6.258626      0.866851      6.203522
  C      -6.540481      0.989897      4.838351
  C      -7.818084      0.692877      4.357880
  C      -9.735064     -1.972696      2.920724
  C      -9.421970     -3.295242      2.585646
  C      -4.019967     -7.065787      7.018475
  C      -3.648897     -5.671066      6.502123
  C      -2.392076     -5.070577      7.195245
  C      -1.053001     -5.727781      6.964703
  C      -0.747632     -7.009830      7.449396
  C       0.479973     -7.609462      7.169978
  C       1.456050     -6.947982      6.412200
  C       2.795572     -7.596386      6.138657
  C       3.780653     -7.407735      7.276370
  C       4.180438     -8.493273      8.064900
  C       5.077141     -8.318621      9.123057
  C       5.587086     -7.050683      9.405812
  C       5.193699     -5.959528      8.624471
  C       4.296760     -6.137500      7.571293
  C       1.175472     -5.649119      5.969211
  C      -0.054161     -5.052095      6.250646
  H      -5.208091     -1.220944      1.277350
  H      -3.454675     -0.959565      1.107870
  H      -4.406815      0.110851      2.150110
  H      -4.869710     -1.601948      3.754336
  H      -2.799588     -0.390700      4.003573
  H      -2.828196     -1.986817      4.777985
  H      -1.442098     -3.796821      4.015643
  H       0.708978     -4.468936      2.971899
  H       2.727623     -2.146675      0.772725
  H       2.217897     -3.840949      0.684833
  H       3.344605     -1.396546      3.343520
  H       4.927872     -2.013531      5.150245
  H       5.800180     -4.345513      5.307613
  H       5.089040     -6.041781      3.634767
  H       3.510690     -5.416362      1.817183
  H       0.970169     -0.614987      1.081833
  H      -1.179064      0.047032      2.122702
  H      -6.860405     -7.672168      5.314907
  H      -8.631586     -7.476550      5.397042
  H      -7.892927     -8.223782      3.966963
  H      -7.607530     -5.331789      4.936237
  H      -8.648542     -5.714772      2.177416
  H      -9.690519     -6.458492      3.396569
  H      -9.872551     -4.740385      5.630578
  H     -10.396889     -2.406120      6.224314
  H     -10.462304      0.457390      3.828016
  H     -10.948948     -0.085076      5.450938
  H      -9.329406     -0.151196      7.286059
  H      -7.060604      0.378928      8.149941
  H      -5.260886      1.095458      6.580860
  H      -5.762834      1.323041      4.148789
  H      -8.035123      0.792809      3.291777
  H      -9.690611     -1.198179      2.151700
  H      -9.127997     -3.536542      1.561862
  H      -4.972509     -7.387725      6.576449
  H      -3.261999     -7.824387      6.785103
  H      -4.138651     -7.039766      8.111143
  H      -4.467774     -4.994286      6.787504
  H      -2.323758     -4.014075      6.893271
  H      -2.625064     -5.077646      8.273879
  H      -1.473933     -7.546574      8.062013
  H       0.692500     -8.608737      7.558773
  H       3.215386     -7.167313      5.215391
  H       2.655467     -8.674142      5.967009
  H       3.787688     -9.489104      7.844208
  H       5.379134     -9.177319      9.725744
  H       6.289189     -6.912193     10.229756
  H       5.589514     -4.964240      8.836783
  H       3.992717     -5.279588      6.968184
  H       1.927827     -5.098658      5.398286
  H      -0.245384     -4.032496      5.913026
  N      -5.727631     -3.554973      5.233441
  N      -6.861770     -2.615069      5.064171
  H      -6.741761     -1.997287      4.244655
  H      -6.915721     -2.011463      5.897011
  H      -7.776832     -3.101620      4.936922
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.214218753712
  N      -4.205934     -3.280786      2.640513
  C      -3.603597     -3.722759      1.374672
  C      -3.008420     -5.110176      1.534336
  N      -3.949796     -5.967064      2.280136
  C      -5.045845     -6.448860      1.416385
  C      -6.235575     -6.823639      2.274226
  N      -6.441055     -5.818320      3.317872
  Mo     -4.950367     -4.626206      3.904704
  N      -3.651051     -5.612974      4.983133
  C      -2.673123     -6.481332      4.308689
  C      -3.279647     -7.050702      3.035686
  H      -2.366178     -7.312563      4.959297
  H      -1.747796     -5.923031      4.083701
  H      -4.047338     -7.789441      3.302650
  H      -2.516531     -7.553593      2.415275
  H      -7.124516     -6.918129      1.625331
  H      -6.081093     -7.819141      2.728359
  H      -5.321120     -5.618105      0.751450
  H      -4.716607     -7.296299      0.788809
  H      -2.792343     -3.047381      1.066187
  H      -4.353820     -3.707156      0.562791
  H      -2.085347     -5.038593      2.121173
  H      -2.759214     -5.556291      0.554562
  C      -4.307800     -0.962752      1.683926
  C      -4.090546     -1.835503      2.922995
  C      -2.800480     -1.458011      3.703686
  C      -1.493007     -1.826129      3.057777
  C      -0.926681     -3.083368      3.312862
  C       0.284083     -3.464600      2.743850
  C       0.989401     -2.589061      1.907302
  C       2.340830     -2.992371      1.355635
  C       3.309435     -3.380113      2.454660
  C       3.715577     -2.437484      3.410179
  C       4.589243     -2.793238      4.438121
  C       5.072145     -4.102213      4.528723
  C       4.671728     -5.049623      3.585884
  C       3.795007     -4.689200      2.557924
  C       0.432972     -1.328878      1.652453
  C      -0.791502     -0.953027      2.214761
  C      -7.791883     -7.473163      4.655107
  C      -7.676330     -6.053028      4.094050
  C      -8.936105     -5.656560      3.249790
  C      -9.423383     -4.273566      3.570891
  C      -9.831102     -3.958755      4.881617
  C     -10.133303     -2.647237      5.246944
  C     -10.018469     -1.598926      4.322388
  C     -10.081478     -0.167523      4.804983
  C      -8.717303      0.195562      5.359383
  C      -8.416036     -0.010022      6.713159
  C      -7.116677      0.178249      7.195042
  C      -6.098714      0.584123      6.327198
  C      -6.394083      0.816171      4.980017
  C      -7.692390      0.622558      4.501926
  C      -9.684579     -1.919349      3.000514
  C      -9.395497     -3.236195      2.630011
  C      -4.037021     -7.032066      6.992709
  C      -3.666969     -5.642323      6.462377
  C      -2.411679     -5.034188      7.147082
  C      -1.073758     -5.691585      6.925401
  C      -0.768115     -6.968528      7.423933
  C       0.468264     -7.561288      7.167808
  C       1.450671     -6.898938      6.416635
  C       2.802404     -7.537082      6.179321
  C       3.754336     -7.331096      7.342419
  C       4.145464     -8.407933      8.147461
  C       5.008463     -8.217205      9.230451
  C       5.493578     -6.941128      9.522545
  C       5.109177     -5.858706      8.725032
  C       4.245459     -6.052914      7.646808
  C       1.164297     -5.609218      5.952797
  C      -0.072527     -5.018335      6.213958
  H      -5.216218     -1.266787      1.143824
  H      -3.461294     -1.006238      0.985397
  H      -4.425955      0.085133      1.994307
  H      -4.901533     -1.595807      3.626835
  H      -2.839467     -0.372235      3.887790
  H      -2.868387     -1.957049      4.682773
  H      -1.450471     -3.762073      3.986872
  H       0.712471     -4.443442      2.976959
  H       2.751307     -2.161045      0.762112
  H       2.226590     -3.847578      0.671202
  H       3.337283     -1.415137      3.348539
  H       4.898861     -2.045762      5.169931
  H       5.755943     -4.383486      5.331002
  H       5.046118     -6.072231      3.648580
  H       3.491371     -5.433057      1.817551
  H       0.973251     -0.625469      1.013788
  H      -1.193319      0.043253      2.013681
  H      -6.888992     -7.738299      5.225428
  H      -8.658052     -7.528040      5.329626
  H      -7.940557     -8.224778      3.868009
  H      -7.624788     -5.374666      4.959077
  H      -8.674285     -5.698849      2.183227
  H      -9.737499     -6.394462      3.412729
  H      -9.898286     -4.753000      5.630180
  H     -10.417111     -2.428343      6.279096
  H     -10.355792      0.509622      3.983785
  H     -10.839705     -0.073765      5.595547
  H      -9.207082     -0.333632      7.393501
  H      -6.900642      0.013281      8.252346
  H      -5.083915      0.731349      6.699962
  H      -5.609434      1.151754      4.299373
  H      -7.914079      0.801212      3.446779
  H      -9.611681     -1.123547      2.255372
  H      -9.096530     -3.454720      1.602173
  H      -4.994405     -7.355780      6.559999
  H      -3.281858     -7.794894      6.757723
  H      -4.147099     -6.998986      8.085846
  H      -4.484106     -4.962419      6.745135
  H      -2.344161     -3.980871      6.833989
  H      -2.643911     -5.030782      8.225716
  H      -1.499774     -7.504572      8.033207
  H       0.682850     -8.554916      7.569736
  H       3.245306     -7.113271      5.264461
  H       2.675547     -8.617283      6.013292
  H       3.771990     -9.409906      7.920302
  H       5.303851     -9.069584      9.845604
  H       6.169594     -6.789693     10.365999
  H       5.485630     -4.857257      8.944375
  H       3.947205     -5.201264      7.031562
  H       1.918810     -5.057954      5.384395
  H      -0.267104     -4.002254      5.864574
  N      -5.709524     -3.493784      5.159678
  N      -6.810054     -2.521986      5.008492
  H      -6.685173     -1.922875      4.171359
  H      -6.833706     -1.892371      5.826222
  H      -7.743827     -2.982581      4.920026
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.215377313368
  N      -4.252331     -3.306970      2.698942
  C      -3.639118     -3.713971      1.426906
  C      -3.034257     -5.099781      1.558257
  N      -3.973384     -5.980155      2.279400
  C      -5.063505     -6.450112      1.400215
  C      -6.255632     -6.853348      2.241497
  N      -6.475607     -5.875547      3.308747
  Mo     -4.994965     -4.687753      3.925740
  N      -3.692513     -5.685479      4.990594
  C      -2.701758     -6.527325      4.303508
  C      -3.295477     -7.073781      3.014020
  H      -2.391807     -7.371476      4.936438
  H      -1.780350     -5.955293      4.098833
  H      -4.056113     -7.826909      3.259815
  H      -2.523528     -7.553303      2.386001
  H      -7.138573     -6.939649      1.583494
  H      -6.095686     -7.858321      2.672294
  H      -5.340987     -5.605848      0.753322
  H      -4.725829     -7.280278      0.754490
  H      -2.831660     -3.025493      1.137577
  H      -4.385185     -3.686277      0.611286
  H      -2.115801     -5.035777      2.153422
  H      -2.775582     -5.522139      0.570469
  C      -4.361944     -0.965140      1.800967
  C      -4.143646     -1.868486      3.017455
  C      -2.857089     -1.505012      3.809748
  C      -1.547370     -1.846219      3.154018
  C      -0.967131     -3.103870      3.376636
  C       0.244974     -3.458316      2.792314
  C       0.937011     -2.555388      1.973369
  C       2.285904     -2.932506      1.396959
  C       3.262305     -3.381530      2.465562
  C       3.649157     -2.504791      3.489335
  C       4.537590     -2.914945      4.483511
  C       5.056115     -4.213082      4.470515
  C       4.674118     -5.095795      3.459906
  C       3.781340     -4.681580      2.466863
  C       0.367252     -1.295081      1.753636
  C      -0.857433     -0.945572      2.331244
  C      -7.853009     -7.572051      4.569965
  C      -7.714283     -6.130040      4.073872
  C      -8.964125     -5.668825      3.252431
  C      -9.373750     -4.258042      3.567307
  C      -9.750798     -3.917188      4.881040
  C     -10.012507     -2.593709      5.237760
  C      -9.882712     -1.557650      4.300536
  C      -9.927189     -0.116855      4.764009
  C      -8.551813      0.259489      5.283806
  C      -8.213841      0.050723      6.629269
  C      -6.905890      0.256089      7.080929
  C      -5.915723      0.684636      6.190818
  C      -6.248347      0.920558      4.853292
  C      -7.554482      0.708287      4.405020
  C      -9.565510     -1.900795      2.980350
  C      -9.319768     -3.229341      2.618638
  C      -4.053860     -7.139689      6.977818
  C      -3.706729     -5.736567      6.467472
  C      -2.460279     -5.109744      7.151602
  C      -1.107426     -5.734240      6.922943
  C      -0.763449     -7.001802      7.421010
  C       0.488519     -7.558506      7.161233
  C       1.448944     -6.868307      6.407101
  C       2.819307     -7.465084      6.172424
  C       3.761154     -7.226047      7.337390
  C       4.187628     -8.288209      8.144032
  C       5.040607     -8.067166      9.229082
  C       5.479331     -6.774773      9.522462
  C       5.058503     -5.706721      8.724061
  C       4.205330     -5.931474      7.643508
  C       1.123560     -5.588791      5.941089
  C      -0.129283     -5.033978      6.205347
  H      -5.267478     -1.259034      1.250811
  H      -3.513320     -0.986406      1.104205
  H      -4.485871      0.073750      2.138359
  H      -4.956705     -1.648993      3.724183
  H      -2.903249     -0.424323      4.021218
  H      -2.921303     -2.029748      4.775865
  H      -1.480213     -3.804700      4.037267
  H       0.684052     -4.438573      2.996365
  H       2.696007     -2.071377      0.847248
  H       2.167481     -3.747894      0.665987
  H       3.244703     -1.490758      3.507342
  H       4.832515     -2.217529      5.268885
  H       5.753434     -4.536169      5.244574
  H       5.076376     -6.109616      3.441084
  H       3.493060     -5.374479      1.673080
  H       0.896729     -0.570717      1.129647
  H      -1.270578      0.050798      2.155327
  H      -6.951304     -7.880462      5.119137
  H      -8.714507     -7.638504      5.249921
  H      -8.024464     -8.285951      3.752577
  H      -7.651528     -5.491801      4.968083
  H      -8.727379     -5.741182      2.182013
  H      -9.804586     -6.355714      3.440408
  H      -9.836875     -4.703037      5.636294
  H     -10.287083     -2.358641      6.268728
  H     -10.221598      0.548949      3.940669
  H     -10.666236     -0.011171      5.570845
  H      -8.983074     -0.287447      7.327024
  H      -6.661699      0.088443      8.131492
  H      -4.894175      0.844199      6.538922
  H      -5.486181      1.271044      4.155381
  H      -7.803084      0.889286      3.356770
  H      -9.481527     -1.115119      2.225783
  H      -9.043535     -3.465991      1.588520
  H      -5.008591     -7.470257      6.545250
  H      -3.289726     -7.886932      6.725507
  H      -4.158283     -7.126132      8.071955
  H      -4.534133     -5.073851      6.761240
  H      -2.415373     -4.054394      6.841548
  H      -2.689184     -5.113627      8.231133
  H      -1.475307     -7.556864      8.035028
  H       0.733862     -8.544343      7.564685
  H       3.250113     -7.029913      5.257331
  H       2.726589     -8.549280      6.009664
  H       3.850465     -9.302722      7.916176
  H       5.364265     -8.908487      9.845044
  H       6.146955     -6.599397     10.367841
  H       5.397715     -4.692479      8.944901
  H       3.876653     -5.090779      7.028909
  H       1.859634     -5.016941      5.369074
  H      -0.356071     -4.025106      5.853869
  N      -5.764374     -3.595392      5.206773
  N      -6.867736     -2.631812      5.065160
  H      -6.743655     -2.020159      4.239249
  H      -6.901486     -2.014178      5.892222
  H      -7.795747     -3.101457      4.967986
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.216325679655
  N      -4.246680     -3.299953      2.744926
  C      -3.639851     -3.684295      1.463581
  C      -3.027503     -5.070371      1.571952
  N      -3.957527     -5.965111      2.289734
  C      -5.057382     -6.427091      1.416134
  C      -6.239080     -6.849129      2.264985
  N      -6.456472     -5.883398      3.343444
  Mo     -4.970605     -4.704303      3.958795
  N      -3.651491     -5.708395      4.998844
  C      -2.660975     -6.532150      4.291787
  C      -3.263767     -7.065725      3.000246
  H      -2.337248     -7.382585      4.910037
  H      -1.746962     -5.949074      4.086717
  H      -4.015178     -7.828740      3.243298
  H      -2.495606     -7.528466      2.355332
  H      -7.127945     -6.936470      1.614284
  H      -6.066049     -7.857616      2.682971
  H      -5.344756     -5.575842      0.783195
  H      -4.723425     -7.246920      0.755610
  H      -2.838195     -2.986071      1.180321
  H      -4.390502     -3.648563      0.652047
  H      -2.104765     -5.009248      2.161100
  H      -2.774244     -5.479990      0.577443
  C      -4.358925     -0.943849      1.880896
  C      -4.140327     -1.865713      3.083380
  C      -2.854991     -1.514569      3.881068
  C      -1.549805     -1.846651      3.214179
  C      -0.985887     -3.118632      3.391537
  C       0.222261     -3.467094      2.795753
  C       0.924945     -2.544110      2.007510
  C       2.264721     -2.915247      1.405330
  C       3.244621     -3.447504      2.431828
  C       3.656387     -2.645158      3.506510
  C       4.551786     -3.131498      4.459347
  C       5.053849     -4.432548      4.352981
  C       4.648396     -5.241054      3.290242
  C       3.747788     -4.751241      2.339691
  C       0.369842     -1.270226      1.833625
  C      -0.850497     -0.926964      2.422411
  C      -7.826977     -7.575297      4.617632
  C      -7.693564     -6.135271      4.113593
  C      -8.947528     -5.687580      3.295377
  C      -9.352012     -4.263846      3.565274
  C      -9.839329     -3.893182      4.834227
  C     -10.129806     -2.561122      5.137086
  C      -9.923619     -1.545703      4.188416
  C     -10.016183     -0.087605      4.595713
  C      -8.682555      0.340933      5.184172
  C      -8.426711      0.206180      6.557685
  C      -7.158037      0.478412      7.082054
  C      -6.124014      0.896990      6.237604
  C      -6.374603      1.057033      4.871900
  C      -7.641721      0.780291      4.351415
  C      -9.497728     -1.920303      2.909086
  C      -9.220650     -3.256248      2.601553
  C      -3.994852     -7.196116      6.961580
  C      -3.658723     -5.782777      6.473005
  C      -2.413621     -5.154489      7.159044
  C      -1.055361     -5.763587      6.915995
  C      -0.695854     -7.031773      7.401849
  C       0.561931     -7.571497      7.136643
  C       1.514134     -6.862320      6.390694
  C       2.894016     -7.434561      6.156352
  C       3.820742     -7.201041      7.334693
  C       4.264795     -8.271083      8.120708
  C       5.103279     -8.055384      9.217889
  C       5.509323     -6.760598      9.544579
  C       5.070033     -5.684359      8.767663
  C       4.231456     -5.903865      7.674808
  C       1.172384     -5.584398      5.932926
  C      -0.087470     -5.047253      6.199504
  H      -5.266461     -1.227036      1.328953
  H      -3.511892     -0.956295      1.182423
  H      -4.479612      0.090299      2.233533
  H      -4.951757     -1.653273      3.793151
  H      -2.898707     -0.437639      4.113184
  H      -2.916781     -2.057845      4.836941
  H      -1.510373     -3.837245      4.023461
  H       0.647972     -4.458421      2.967641
  H       2.688890     -2.030738      0.905338
  H       2.125039     -3.680896      0.625360
  H       3.266561     -1.628184      3.596508
  H       4.865575     -2.490961      5.285767
  H       5.756846     -4.814659      5.094245
  H       5.037996     -6.256586      3.197418
  H       3.439600     -5.387352      1.506276
  H       0.907505     -0.530368      1.235829
  H      -1.251142      0.080014      2.282388
  H      -6.919695     -7.881354      5.157581
  H      -8.679545     -7.639646      5.308424
  H      -8.008383     -8.292526      3.805032
  H      -7.627885     -5.492552      5.003509
  H      -8.719263     -5.800899      2.226710
  H      -9.792699     -6.360302      3.511282
  H      -9.993919     -4.661702      5.595232
  H     -10.494792     -2.303332      6.133726
  H     -10.263851      0.538545      3.727240
  H     -10.810666      0.041197      5.344342
  H      -9.229972     -0.117855      7.222762
  H      -6.979593      0.371157      8.153216
  H      -5.133728      1.108409      6.642968
  H      -5.580331      1.403810      4.208642
  H      -7.826352      0.908748      3.282368
  H      -9.356469     -1.153464      2.143804
  H      -8.871520     -3.517447      1.599927
  H      -4.950077     -7.524552      6.528590
  H      -3.228444     -7.934743      6.693457
  H      -4.093182     -7.201658      8.056564
  H      -4.490295     -5.131099      6.779828
  H      -2.381017     -4.095221      6.860855
  H      -2.634720     -5.171600      8.240161
  H      -1.400328     -7.600795      8.009855
  H       0.819346     -8.557279      7.532099
  H       3.324117     -6.974622      5.253214
  H       2.820734     -8.516806      5.972230
  H       3.953147     -9.287290      7.866845
  H       5.441126     -8.902789      9.817257
  H       6.165082     -6.589442     10.399784
  H       5.382761     -4.668105      9.015354
  H       3.886055     -5.057202      7.078596
  H       1.901357     -4.999749      5.365390
  H      -0.325884     -4.040438      5.851623
  N      -5.720162     -3.640548      5.272591
  N      -6.820814     -2.682835      5.155368
  H      -6.730307     -2.068802      4.329787
  H      -6.854941     -2.069887      5.988986
  H      -7.740270     -3.166645      5.082073
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.217733414485
  N      -4.278163     -3.280469      2.762033
  C      -3.678086     -3.658998      1.475769
  C      -3.052625     -5.040568      1.577960
  N      -3.970182     -5.942664      2.302050
  C      -5.071737     -6.410971      1.435054
  C      -6.241030     -6.849237      2.293180
  N      -6.463511     -5.889917      3.376567
  Mo     -4.986141     -4.692617      3.979083
  N      -3.655704     -5.689608      5.010986
  C      -2.663636     -6.508324      4.297721
  C      -3.266700     -7.041086      3.006260
  H      -2.333171     -7.357899      4.913109
  H      -1.753188     -5.920332      4.090485
  H      -4.011775     -7.810127      3.249609
  H      -2.498052     -7.496138      2.356911
  H      -7.134326     -6.947492      1.649711
  H      -6.050990     -7.856278      2.706595
  H      -5.371908     -5.560987      0.806454
  H      -4.736475     -7.226282      0.769326
  H      -2.885657     -2.952545      1.188221
  H      -4.434649     -3.628914      0.669761
  H      -2.125127     -4.971755      2.158563
  H      -2.804258     -5.447420      0.581100
  C      -4.406932     -0.928571      1.893826
  C      -4.179612     -1.844729      3.098859
  C      -2.896764     -1.477741      3.895441
  C      -1.587441     -1.797796      3.229599
  C      -1.008930     -3.062157      3.413786
  C       0.202204     -3.401678      2.819481
  C       0.895604     -2.474716      2.027849
  C       2.236074     -2.836350      1.422967
  C       3.202769     -3.422691      2.431254
  C       3.578546     -2.690327      3.567847
  C       4.461288     -3.228217      4.504670
  C       4.985282     -4.512540      4.321673
  C       4.614418     -5.252090      3.197662
  C       3.727326     -4.710083      2.262378
  C       0.328316     -1.206408      1.850126
  C      -0.896587     -0.873413      2.436036
  C      -7.795961     -7.621742      4.638965
  C      -7.689564     -6.172214      4.154560
  C      -8.950525     -5.741516      3.343457
  C      -9.327973     -4.306275      3.574747
  C      -9.840770     -3.900188      4.822578
  C     -10.112641     -2.557308      5.090052
  C      -9.857100     -1.566593      4.127765
  C      -9.931237     -0.099776      4.499695
  C      -8.599755      0.308800      5.104603
  C      -8.367828      0.177905      6.482723
  C      -7.104231      0.435295      7.025402
  C      -6.051213      0.833232      6.194759
  C      -6.277527      0.986893      4.824350
  C      -7.539795      0.724954      4.285400
  C      -9.400769     -1.974835      2.869402
  C      -9.145939     -3.322017      2.595235
  C      -3.974741     -7.169245      6.985164
  C      -3.650764     -5.756577      6.486926
  C      -2.405302     -5.124202      7.166678
  C      -1.049718     -5.736894      6.920500
  C      -0.699360     -7.010234      7.398925
  C       0.554717     -7.557475      7.131099
  C       1.513148     -6.849812      6.391374
  C       2.889758     -7.429310      6.152573
  C       3.817653     -7.215008      7.334060
  C       4.258605     -8.297553      8.104345
  C       5.098703     -8.100222      9.203960
  C       5.510022     -6.811698      9.548411
  C       5.074081     -5.722740      8.787232
  C       4.233496     -5.923749      7.692068
  C       1.180508     -5.566111      5.941836
  C      -0.076387     -5.022033      6.209693
  H      -5.313243     -1.221220      1.344406
  H      -3.560759     -0.935399      1.193860
  H      -4.536112      0.105401      2.243563
  H      -4.991733     -1.633747      3.808862
  H      -2.950876     -0.400659      4.123589
  H      -2.953690     -2.017013      4.853685
  H      -1.524969     -3.781591      4.050907
  H       0.637835     -4.387881      2.997822
  H       2.672605     -1.936185      0.962406
  H       2.093654     -3.566998      0.610343
  H       3.169473     -1.688775      3.719507
  H       4.745698     -2.642457      5.380585
  H       5.675273     -4.935915      5.052732
  H       5.018988     -6.254230      3.045816
  H       3.444459     -5.292462      1.382008
  H       0.859649     -0.463001      1.250709
  H      -1.307420      0.129105      2.292359
  H      -6.876545     -7.923327      5.161385
  H      -8.636937     -7.709075      5.341045
  H      -7.979425     -8.327910      3.817338
  H      -7.632122     -5.540370      5.054199
  H      -8.744782     -5.900634      2.275388
  H      -9.801400     -6.391949      3.601522
  H     -10.031382     -4.650137      5.594614
  H     -10.500314     -2.271828      6.070538
  H     -10.146779      0.511770      3.612483
  H     -10.738115      0.062249      5.228438
  H      -9.186542     -0.128883      7.137244
  H      -6.944704      0.333693      8.100327
  H      -5.064567      1.033574      6.614801
  H      -5.467603      1.316716      4.171209
  H      -7.705606      0.849204      3.212458
  H      -9.217609     -1.226051      2.094993
  H      -8.773128     -3.610278      1.609762
  H      -4.933454     -7.503131      6.564050
  H      -3.208101     -7.907220      6.713833
  H      -4.061212     -7.169672      8.081213
  H      -4.484110     -5.108323      6.796177
  H      -2.374767     -4.065153      6.866952
  H      -2.621535     -5.139590      8.248681
  H      -1.410480     -7.579688      8.000117
  H       0.804179     -8.548446      7.518830
  H       3.323428     -6.961898      5.254872
  H       2.809489     -8.508885      5.956236
  H       3.942870     -9.309032      7.836346
  H       5.433870     -8.957343      9.791242
  H       6.167233     -6.655141     10.405516
  H       5.390985     -4.711157      9.049014
  H       3.891017     -5.067572      7.107820
  H       1.914170     -4.983178      5.378278
  H      -0.306613     -4.011491      5.867019
  N      -5.730987     -3.625238      5.293895
  N      -6.828857     -2.657241      5.198117
  H      -6.750931     -2.039852      4.370940
  H      -6.835735     -2.042279      6.028877
  H      -7.758779     -3.125306      5.142053
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.217229327226
  N      -4.320835     -3.314149      2.660035
  C      -3.708001     -3.724897      1.389920
  C      -3.065263     -5.093214      1.539510
  N      -3.974792     -5.980278      2.289438
  C      -5.066078     -6.484691      1.431197
  C      -6.231955     -6.915373      2.296127
  N      -6.468794     -5.933050      3.353423
  Mo     -5.015427     -4.695961      3.922605
  N      -3.674253     -5.643545      4.990268
  C      -2.670859     -6.472864      4.304372
  C      -3.263334     -7.050573      3.027820
  H      -2.332433     -7.298572      4.946498
  H      -1.766266     -5.882205      4.081341
  H      -4.001922     -7.819070      3.292821
  H      -2.489375     -7.517826      2.393833
  H      -7.121854     -7.042326      1.653900
  H      -6.029653     -7.909777      2.734844
  H      -5.372369     -5.655817      0.777767
  H      -4.720094     -7.314215      0.788799
  H      -2.924237     -3.016493      1.086061
  H      -4.457252     -3.731186      0.576630
  H      -2.139285     -4.993079      2.118113
  H      -2.810023     -5.531392      0.558145
  C      -4.479398     -1.006949      1.692929
  C      -4.257295     -1.864177      2.941303
  C      -2.993968     -1.436350      3.737797
  C      -1.671579     -1.759207      3.100442
  C      -1.085381     -3.011524      3.329005
  C       0.136117     -3.358510      2.762406
  C       0.833723     -2.449564      1.954753
  C       2.184065     -2.817846      1.379849
  C       3.128245     -3.406965      2.405313
  C       3.490922     -2.675935      3.546398
  C       4.346034     -3.223176      4.502668
  C       4.853771     -4.515399      4.336504
  C       4.495967     -5.253481      3.207771
  C       3.637613     -4.700981      2.252263
  C       0.258871     -1.191830      1.731049
  C      -0.978244     -0.852551      2.288173
  C      -7.825433     -7.652172      4.606880
  C      -7.697278     -6.204107      4.125420
  C      -8.935463     -5.751202      3.301867
  C      -9.240289     -4.304731      3.541591
  C      -9.809400     -3.894398      4.761458
  C     -10.010320     -2.543430      5.046457
  C      -9.618173     -1.551389      4.134929
  C      -9.643526     -0.091415      4.529543
  C      -8.358041      0.228468      5.266746
  C      -8.273707      0.058260      6.656477
  C      -7.063083      0.240992      7.329503
  C      -5.914237      0.603581      6.620315
  C      -5.992292      0.795145      5.238444
  C      -7.203186      0.605172      4.567996
  C      -9.084374     -1.958665      2.905756
  C      -8.907250     -3.313095      2.609365
  C      -4.001723     -7.083018      6.992524
  C      -3.680484     -5.679448      6.468591
  C      -2.442091     -5.031238      7.147215
  C      -1.082702     -5.644535      6.916360
  C      -0.738452     -6.915038      7.407263
  C       0.517563     -7.467025      7.155882
  C       1.483615     -6.768032      6.417677
  C       2.859889     -7.352796      6.186718
  C       3.777999     -7.157820      7.378600
  C       4.216558     -8.253847      8.131091
  C       5.050031     -8.075721      9.239128
  C       5.457963     -6.793251      9.609046
  C       5.025622     -5.690907      8.864961
  C       4.191217     -5.872582      7.761635
  C       1.157286     -5.486635      5.957535
  C      -0.099579     -4.935800      6.212715
  H      -5.374620     -1.336751      1.145886
  H      -3.623773     -1.031676      1.004630
  H      -4.627831      0.039454      1.992977
  H      -5.085742     -1.636125      3.627180
  H      -3.070693     -0.352581      3.920771
  H      -3.053438     -1.936680      4.716998
  H      -1.602935     -3.715335      3.980403
  H       0.577364     -4.334557      2.980816
  H       2.631959     -1.920946      0.922814
  H       2.052302     -3.548995      0.565228
  H       3.090255     -1.670470      3.688113
  H       4.617790     -2.640130      5.383844
  H       5.517285     -4.946865      5.087213
  H       4.885404     -6.262843      3.068853
  H       3.362032     -5.282156      1.369119
  H       0.794579     -0.460476      1.120389
  H      -1.394661      0.142304      2.110704
  H      -6.911721     -7.969555      5.130479
  H      -8.668337     -7.730431      5.307918
  H      -8.017549     -8.351216      3.780562
  H      -7.639800     -5.571259      5.024042
  H      -8.734311     -5.927610      2.235085
  H      -9.810222     -6.365680      3.566349
  H     -10.105705     -4.648592      5.496172
  H     -10.454873     -2.255068      6.001715
  H      -9.738706      0.544539      3.638170
  H     -10.505687      0.108330      5.181900
  H      -9.168409     -0.218940      7.218832
  H      -7.019731      0.110699      8.412493
  H      -4.967878      0.748966      7.143447
  H      -5.105803      1.097736      4.678514
  H      -7.252145      0.756296      3.486595
  H      -8.791262     -1.204757      2.171084
  H      -8.482170     -3.603616      1.646226
  H      -4.959590     -7.426387      6.576960
  H      -3.234334     -7.826430      6.738180
  H      -4.089527     -7.063552      8.088235
  H      -4.520326     -5.030815      6.757568
  H      -2.415383     -3.976323      6.833105
  H      -2.661727     -5.030867      8.228404
  H      -1.457592     -7.480349      8.003779
  H       0.760006     -8.457078      7.550687
  H       3.305437     -6.877751      5.298514
  H       2.776634     -8.429523      5.976244
  H       3.903124     -9.260465      7.842518
  H       5.382695     -8.943089      9.812839
  H       6.110358     -6.651559     10.472498
  H       5.340725     -4.684083      9.146684
  H       3.852033     -5.005657      7.189791
  H       1.896982     -4.909866      5.396175
  H      -0.320373     -3.927046      5.861061
  N      -5.786662     -3.594231      5.196904
  N      -6.886877     -2.626824      5.105502
  H      -6.829974     -2.023948      4.261909
  H      -6.880715     -1.986868      5.913032
  H      -7.824641     -3.088103      5.071598
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.219641824609
  N      -4.321140     -3.290368      2.806554
  C      -3.714580     -3.667308      1.521988
  C      -3.076074     -5.041447      1.628116
  N      -3.984669     -5.947621      2.355872
  C      -5.080833     -6.426540      1.488936
  C      -6.243201     -6.879287      2.345823
  N      -6.478917     -5.922428      3.426528
  Mo     -5.017677     -4.708862      4.027527
  N      -3.673169     -5.689483      5.059842
  C      -2.673028     -6.498530      4.348528
  C      -3.270392     -7.039321      3.059109
  H      -2.333797     -7.342403      4.966735
  H      -1.769034     -5.901597      4.140029
  H      -4.007315     -7.816121      3.303363
  H      -2.497715     -7.485884      2.408610
  H      -7.133451     -6.990420      1.701458
  H      -6.040054     -7.884405      2.759874
  H      -5.388698     -5.579392      0.860197
  H      -4.738427     -7.238422      0.822648
  H      -2.928551     -2.953997      1.235414
  H      -4.467596     -3.647285      0.712247
  H      -2.147931     -4.961171      2.205979
  H      -2.826115     -5.451335      0.633151
  C      -4.478786     -0.951188      1.914008
  C      -4.247507     -1.851008      3.130942
  C      -2.975613     -1.452118      3.928761
  C      -1.660885     -1.754401      3.266368
  C      -1.062812     -3.007904      3.457334
  C       0.150869     -3.333906      2.861005
  C       0.827710     -2.402718      2.060949
  C       2.164884     -2.750608      1.443110
  C       3.125391     -3.406621      2.411496
  C       3.486036     -2.764473      3.605829
  C       4.362361     -3.370687      4.505559
  C       4.895327     -4.633305      4.227370
  C       4.539799     -5.283206      3.045004
  C       3.658583     -4.673044      2.147399
  C       0.242446     -1.143557      1.878313
  C      -0.985276     -0.824380      2.465904
  C      -7.817000     -7.659805      4.666254
  C      -7.709904     -6.208309      4.189639
  C      -8.956323     -5.783267      3.357278
  C      -9.257949     -4.322591      3.504780
  C      -9.867793     -3.841555      4.677778
  C     -10.081242     -2.476177      4.873919
  C      -9.661352     -1.538339      3.918145
  C      -9.695531     -0.057110      4.227722
  C      -8.434991      0.303879      4.990264
  C      -8.393762      0.191531      6.387973
  C      -7.203167      0.397823      7.089712
  C      -6.031613      0.727922      6.401880
  C      -6.066592      0.863235      5.011767
  C      -7.257668      0.650165      4.312588
  C      -9.083214     -2.017018      2.735035
  C      -8.892623     -3.386673      2.527443
  C      -3.977842     -7.174863      7.030086
  C      -3.665510     -5.758366      6.535310
  C      -2.421260     -5.115061      7.209194
  C      -1.058624     -5.709376      6.947029
  C      -0.687071     -6.980721      7.415524
  C       0.570321     -7.512544      7.131350
  C       1.510597     -6.792308      6.381117
  C       2.888411     -7.356203      6.113704
  C       3.829335     -7.164395      7.288046
  C       4.303947     -8.264586      8.012064
  C       5.159782     -8.090074      9.103414
  C       5.553787     -6.806967      9.485392
  C       5.084796     -5.700508      8.770253
  C       4.228582     -5.878762      7.683487
  C       1.158035     -5.510035      5.943050
  C      -0.100250     -4.979225      6.231507
  H      -5.379753     -1.260043      1.364439
  H      -3.629630     -0.954657      1.217838
  H      -4.621605      0.085024      2.250671
  H      -5.068760     -1.641244      3.831216
  H      -3.050076     -0.374013      4.144326
  H      -3.024623     -1.981588      4.893343
  H      -1.564354     -3.728906      4.103498
  H       0.600954     -4.312356      3.046263
  H       2.613188     -1.832584      1.030201
  H       2.011091     -3.431147      0.589223
  H       3.067866     -1.781523      3.833403
  H       4.632478     -2.856483      5.429581
  H       5.575774     -5.111090      4.933564
  H       4.948145     -6.269622      2.819161
  H       3.384541     -5.185883      1.222303
  H       0.762665     -0.395347      1.274995
  H      -1.410472      0.171511      2.318048
  H      -6.898981     -7.965781      5.188117
  H      -8.658693     -7.751542      5.367463
  H      -7.999165     -8.359279      3.837629
  H      -7.667395     -5.576581      5.089025
  H      -8.770702     -6.025282      2.301475
  H      -9.831677     -6.374531      3.667667
  H     -10.188029     -4.551305      5.445452
  H     -10.557359     -2.132938      5.795207
  H      -9.758788      0.527026      3.298689
  H     -10.578570      0.179789      4.838104
  H      -9.305259     -0.064330      6.932869
  H      -7.193026      0.310486      8.177674
  H      -5.101269      0.891911      6.947446
  H      -5.162245      1.140469      4.467836
  H      -7.272648      0.756094      3.225051
  H      -8.764180     -1.307748      1.967480
  H      -8.432737     -3.732740      1.599445
  H      -4.939823     -7.510632      6.618030
  H      -3.212286     -7.909334      6.748282
  H      -4.052503     -7.181371      8.127020
  H      -4.504309     -5.119294      6.847498
  H      -2.407052     -4.054941      6.912368
  H      -2.625962     -5.134333      8.293325
  H      -1.384341     -7.561377      8.021604
  H       0.834572     -8.503208      7.510172
  H       3.307303     -6.863740      5.222363
  H       2.814718     -8.431369      5.891736
  H       4.001570     -9.271654      7.713934
  H       5.520524     -8.960608      9.654639
  H       6.223244     -6.667912     10.335954
  H       5.388222     -4.693081      9.061952
  H       3.860058     -5.008752      7.135477
  H       1.878163     -4.917416      5.372646
  H      -0.342998     -3.969979      5.895536
  N      -5.768953     -3.651546      5.348204
  N      -6.861700     -2.678791      5.289497
  H      -6.813148     -2.056768      4.461880
  H      -6.847324     -2.062185      6.116429
  H      -7.798147     -3.139924      5.251647
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.220510088964
  N      -4.336999     -3.313730      2.818912
  C      -3.726681     -3.700035      1.539143
  C      -3.082376     -5.070100      1.659490
  N      -3.988927     -5.972436      2.395215
  C      -5.084060     -6.461327      1.531804
  C      -6.245163     -6.911245      2.391987
  N      -6.485287     -5.945538      3.464207
  Mo     -5.027591     -4.723936      4.054359
  N      -3.677813     -5.689897      5.095403
  C      -2.674930     -6.501433      4.390955
  C      -3.270668     -7.056114      3.106711
  H      -2.332154     -7.338224      5.016869
  H      -1.773317     -5.902589      4.176933
  H      -4.004372     -7.833790      3.357375
  H      -2.496533     -7.504543      2.459272
  H      -7.134217     -7.032932      1.747937
  H      -6.037635     -7.911638      2.815027
  H      -5.394311     -5.619817      0.896748
  H      -4.739200     -7.277112      0.871333
  H      -2.943684     -2.985415      1.247137
  H      -4.478309     -3.691604      0.727795
  H      -2.154522     -4.980019      2.236666
  H      -2.830625     -5.489165      0.668754
  C      -4.525301     -0.990893      1.891506
  C      -4.284698     -1.870115      3.122151
  C      -3.021804     -1.439755      3.918005
  C      -1.699657     -1.735088      3.267295
  C      -1.078494     -2.971515      3.492820
  C       0.147544     -3.286497      2.915524
  C       0.810197     -2.363067      2.094888
  C       2.159133     -2.697830      1.495076
  C       3.121363     -3.328513      2.478417
  C       3.450112     -2.673100      3.675102
  C       4.332966     -3.251563      4.586642
  C       4.902782     -4.500516      4.319850
  C       4.578975     -5.163947      3.135713
  C       3.692762     -4.580587      2.224938
  C       0.197823     -1.123361      1.871438
  C      -1.038528     -0.813212      2.445312
  C      -7.823517     -7.677283      4.709021
  C      -7.716063     -6.226307      4.230293
  C      -8.967779     -5.802101      3.404190
  C      -9.231154     -4.329513      3.502909
  C      -9.892062     -3.804463      4.627849
  C     -10.078437     -2.429329      4.780617
  C      -9.585631     -1.526280      3.826317
  C      -9.609914     -0.035846      4.093308
  C      -8.384537      0.331223      4.908828
  C      -8.406103      0.231292      6.308224
  C      -7.247459      0.441429      7.060370
  C      -6.045699      0.764706      6.422593
  C      -6.018765      0.889922      5.031503
  C      -7.177751      0.671880      4.281468
  C      -8.953338     -2.048509      2.689676
  C      -8.784630     -3.427237      2.526949
  C      -3.984640     -7.163410      7.074199
  C      -3.669452     -5.750292      6.571737
  C      -2.421168     -5.109904      7.240088
  C      -1.063737     -5.710023      6.966807
  C      -0.697765     -6.987779      7.422036
  C       0.549158     -7.530929      7.114069
  C       1.482798     -6.817375      6.349134
  C       2.845337     -7.398263      6.042878
  C       3.819820     -7.231165      7.193114
  C       4.304455     -8.345094      7.888923
  C       5.194080     -8.192955      8.956347
  C       5.612758     -6.918773      9.341956
  C       5.134541     -5.798791      8.654566
  C       4.244666     -5.954761      7.591763
  C       1.137545     -5.527496      5.927834
  C      -0.108736     -4.984129      6.243230
  H      -5.419746     -1.320944      1.343724
  H      -3.674183     -0.991176      1.197919
  H      -4.684703      0.048093      2.212540
  H      -5.112010     -1.662123      3.815255
  H      -3.112526     -0.358932      4.112918
  H      -3.067379     -1.951417      4.892116
  H      -1.570117     -3.686058      4.153818
  H       0.616327     -4.250113      3.129458
  H       2.598126     -1.777573      1.076894
  H       2.023019     -3.387695      0.645594
  H       3.003197     -1.700695      3.893818
  H       4.579028     -2.726628      5.511535
  H       5.587268     -4.956768      5.036596
  H       5.015762     -6.140188      2.918532
  H       3.443189     -5.103928      1.298730
  H       0.706822     -0.380320      1.252440
  H      -1.482047      0.170111      2.270029
  H      -6.901253     -7.986290      5.221562
  H      -8.657969     -7.766322      5.418844
  H      -8.015965     -8.375796      3.882336
  H      -7.671303     -5.592493      5.128450
  H      -8.811064     -6.091669      2.355773
  H      -9.849535     -6.358496      3.757628
  H     -10.274691     -4.487373      5.391034
  H     -10.597644     -2.051665      5.664340
  H      -9.616513      0.522149      3.146472
  H     -10.519306      0.231469      4.650163
  H      -9.341104     -0.019058      6.814357
  H      -7.285803      0.362766      8.148347
  H      -5.140393      0.932332      7.007618
  H      -5.090521      1.161871      4.526414
  H      -7.144058      0.768886      3.193559
  H      -8.576102     -1.366495      1.923763
  H      -8.284150     -3.807969      1.634297
  H      -4.949837     -7.497471      6.668087
  H      -3.222836     -7.902234      6.792562
  H      -4.054304     -7.164909      8.171540
  H      -4.505983     -5.107547      6.882275
  H      -2.405282     -4.049785      6.943058
  H      -2.618903     -5.129050      8.325474
  H      -1.393128     -7.566756      8.032268
  H       0.808080     -8.527572      7.480552
  H       3.248097     -6.902932      5.145834
  H       2.750660     -8.469972      5.812261
  H       3.982997     -9.345162      7.587340
  H       5.561768     -9.073899      9.485961
  H       6.308594     -6.797095     10.173769
  H       5.457396     -4.798302      8.949212
  H       3.869688     -5.074459      7.065134
  H       1.853805     -4.939563      5.347758
  H      -0.345420     -3.969560      5.918879
  N      -5.777474     -3.661999      5.371718
  N      -6.867405     -2.690084      5.317254
  H      -6.834373     -2.075447      4.482841
  H      -6.845662     -2.065626      6.138889
  H      -7.802748     -3.151804      5.292434
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.221502793764
  N      -4.362124     -3.330285      2.832631
  C      -3.743871     -3.712113      1.556398
  C      -3.089509     -5.076340      1.682997
  N      -3.992012     -5.984785      2.417155
  C      -5.081585     -6.481772      1.550048
  C      -6.244406     -6.937614      2.405346
  N      -6.491896     -5.971339      3.475761
  Mo     -5.044291     -4.742828      4.070497
  N      -3.683467     -5.691514      5.115962
  C      -2.673644     -6.496249      4.412998
  C      -3.265916     -7.061342      3.131297
  H      -2.321793     -7.327317      5.041489
  H      -1.778203     -5.889197      4.195643
  H      -3.993551     -7.843889      3.384148
  H      -2.488456     -7.505585      2.484858
  H      -7.129924     -7.064713      1.757594
  H      -6.034041     -7.936496      2.830173
  H      -5.394919     -5.641827      0.914400
  H      -4.728978     -7.294796      0.890036
  H      -2.963968     -2.991763      1.268699
  H      -4.490940     -3.709383      0.740548
  H      -2.164924     -4.976248      2.264190
  H      -2.830373     -5.495901      0.694317
  C      -4.572282     -1.008044      1.905252
  C      -4.325358     -1.888310      3.134522
  C      -3.064635     -1.452667      3.931371
  C      -1.741192     -1.747249      3.282957
  C      -1.114197     -2.979813      3.515088
  C       0.115825     -3.290020      2.942086
  C       0.773174     -2.368385      2.114578
  C       2.123876     -2.697107      1.512429
  C       3.089262     -3.337109      2.486683
  C       3.422503     -2.691009      3.687388
  C       4.317196     -3.271291      4.586171
  C       4.892021     -4.514556      4.304344
  C       4.561966     -5.170388      3.117742
  C       3.666526     -4.583658      2.217914
  C       0.151797     -1.134771      1.880954
  C      -1.085070     -0.827247      2.454396
  C      -7.844258     -7.697366      4.711761
  C      -7.726266     -6.245275      4.238420
  C      -8.980708     -5.809387      3.419745
  C      -9.199743     -4.326340      3.481322
  C      -9.917309     -3.762863      4.550871
  C     -10.063793     -2.379373      4.674377
  C      -9.480640     -1.507522      3.742796
  C      -9.489541     -0.011280      3.983825
  C      -8.311322      0.353661      4.867689
  C      -8.406260      0.243373      6.263764
  C      -7.289020      0.451711      7.076783
  C      -6.056547      0.785634      6.504910
  C      -5.957719      0.923845      5.118351
  C      -7.074854      0.705775      4.306999
  C      -8.788310     -2.067642      2.659502
  C      -8.653709     -3.453497      2.528433
  C      -3.981786     -7.168052      7.094422
  C      -3.673282     -5.753139      6.592850
  C      -2.427935     -5.106299      7.260801
  C      -1.066521     -5.691758      6.978320
  C      -0.688225     -6.972497      7.415039
  C       0.560834     -7.502317      7.092614
  C       1.484673     -6.771576      6.331718
  C       2.848582     -7.338166      6.006117
  C       3.828222     -7.200239      7.155494
  C       4.335937     -8.331834      7.804908
  C       5.233267     -8.206095      8.869314
  C       5.636158     -6.940827      9.298828
  C       5.133965     -5.803555      8.658716
  C       4.236867     -5.933479      7.598644
  C       1.127649     -5.478295      5.931569
  C      -0.120850     -4.948857      6.260382
  H      -5.464397     -1.343505      1.357231
  H      -3.721824     -1.000761      1.211068
  H      -4.739057      0.029701      2.228236
  H      -5.156175     -1.688925      3.824993
  H      -3.158096     -0.371807      4.124024
  H      -3.109587     -1.962131      4.906355
  H      -1.603585     -3.695083      4.177990
  H       0.590054     -4.249145      3.163237
  H       2.563431     -1.772810      1.104087
  H       1.987538     -3.375219      0.653688
  H       2.972779     -1.722339      3.917122
  H       4.569412     -2.751995      5.512708
  H       5.585889     -4.971374      5.011603
  H       5.002623     -6.142261      2.888618
  H       3.413439     -5.099792      1.288595
  H       0.656103     -0.392875      1.256878
  H      -1.533373      0.152789      2.273477
  H      -6.921734     -8.016551      5.217463
  H      -8.675086     -7.783317      5.425782
  H      -8.046191     -8.389801      3.882823
  H      -7.679668     -5.612583      5.137620
  H      -8.853184     -6.135294      2.377849
  H      -9.867346     -6.331647      3.810216
  H     -10.377360     -4.421771      5.291715
  H     -10.630681     -1.971284      5.514061
  H      -9.426694      0.529520      3.029486
  H     -10.427437      0.281416      4.477199
  H      -9.365190     -0.014354      6.718557
  H      -7.383562      0.364347      8.160634
  H      -5.183868      0.952916      7.137546
  H      -5.005336      1.203851      4.664940
  H      -6.985270      0.811923      3.223430
  H      -8.338654     -1.410005      1.911593
  H      -8.106113     -3.864705      1.678142
  H      -4.948943     -7.503474      6.694102
  H      -3.220074     -7.904675      6.805785
  H      -4.044221     -7.172719      8.192270
  H      -4.512594     -5.114874      6.904859
  H      -2.421842     -4.044688      6.968552
  H      -2.621508     -5.132175      8.346738
  H      -1.375878     -7.564936      8.021280
  H       0.829407     -8.501216      7.445553
  H       3.245922     -6.815562      5.122120
  H       2.757629     -8.403099      5.744638
  H       4.027103     -9.324682      7.468379
  H       5.619184     -9.100423      9.362131
  H       6.337828     -6.839453     10.128406
  H       5.443889     -4.809929      8.988407
  H       3.842844     -5.040451      7.109358
  H       1.836790     -4.876553      5.356890
  H      -0.366350     -3.931140      5.951018
  N      -5.803523     -3.694240      5.393033
  N      -6.897284     -2.731719      5.350860
  H      -6.879960     -2.115922      4.516036
  H      -6.875533     -2.107116      6.173501
  H      -7.827854     -3.199109      5.326247
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.221971496215
  N      -4.376676     -3.326062      2.848599
  C      -3.756423     -3.708355      1.573738
  C      -3.096548     -5.069042      1.704727
  N      -3.996425     -5.978984      2.440044
  C      -5.084320     -6.478630      1.572741
  C      -6.244356     -6.938811      2.428850
  N      -6.490188     -5.974082      3.499933
  Mo     -5.050218     -4.737161      4.092733
  N      -3.677169     -5.672199      5.136580
  C      -2.671088     -6.481193      4.432416
  C      -3.267677     -7.052367      3.155601
  H      -2.316076     -7.308791      5.063455
  H      -1.776908     -5.875285      4.208058
  H      -3.994390     -7.834336      3.413438
  H      -2.491749     -7.498843      2.508689
  H      -7.131644     -7.067021      1.783778
  H      -6.030811     -7.937642      2.852855
  H      -5.401138     -5.638520      0.939088
  H      -4.729301     -7.289095      0.911200
  H      -2.978807     -2.985477      1.286001
  H      -4.502560     -3.709841      0.756934
  H      -2.173823     -4.961995      2.287036
  H      -2.834493     -5.490319      0.717584
  C      -4.599541     -1.011778      1.907655
  C      -4.351330     -1.882798      3.143101
  C      -3.092457     -1.436542      3.937560
  C      -1.768039     -1.729379      3.291075
  C      -1.132082     -2.954426      3.535992
  C       0.098401     -3.263092      2.963012
  C       0.748140     -2.346372      2.124733
  C       2.099924     -2.671217      1.523000
  C       3.063491     -3.320715      2.492162
  C       3.393568     -2.686765      3.700291
  C       4.287698     -3.275171      4.594339
  C       4.865906     -4.513991      4.299669
  C       4.539405     -5.157439      3.105387
  C       3.643890     -4.563017      2.210777
  C       0.118273     -1.119197      1.879217
  C      -1.119749     -0.814074      2.450829
  C      -7.822184     -7.708229      4.739233
  C      -7.716998     -6.254577      4.267926
  C      -8.980706     -5.832017      3.458145
  C      -9.175993     -4.345404      3.471641
  C      -9.949093     -3.744474      4.479480
  C     -10.073564     -2.355956      4.564048
  C      -9.414163     -1.517021      3.654334
  C      -9.416953     -0.016013      3.858798
  C      -8.290522      0.358302      4.803242
  C      -8.459105      0.253513      6.192638
  C      -7.388894      0.476624      7.062566
  C      -6.130602      0.818637      6.555420
  C      -5.958368      0.948272      5.175390
  C      -7.029231      0.716935      4.307301
  C      -8.659481     -2.114403      2.633548
  C      -8.545184     -3.504896      2.541444
  C      -3.981472     -7.142008      7.118167
  C      -3.660377     -5.730873      6.613472
  C      -2.407591     -5.091390      7.277212
  C      -1.048400     -5.681661      6.990404
  C      -0.671543     -6.964032      7.424424
  C       0.573066     -7.498898      7.093171
  C       1.494640     -6.771773      6.326223
  C       2.851174     -7.345868      5.983976
  C       3.842970     -7.233628      7.125360
  C       4.360435     -8.379281      7.741620
  C       5.272308     -8.277096      8.796114
  C       5.680316     -7.021599      9.248747
  C       5.168639     -5.870483      8.641732
  C       4.257086     -5.976930      7.591505
  C       1.141367     -5.475537      5.932714
  C      -0.102684     -4.940891      6.270138
  H      -5.489688     -1.354530      1.361006
  H      -3.748464     -1.007041      1.214064
  H      -4.769691      0.027329      2.223034
  H      -5.185465     -1.684157      3.830658
  H      -3.189690     -0.355083      4.124124
  H      -3.135355     -1.940694      4.915470
  H      -1.615656     -3.665879      4.206818
  H       0.578978     -4.216407      3.194543
  H       2.541746     -1.743891      1.123747
  H       1.964114     -3.340572      0.657132
  H       2.940429     -1.721986      3.940214
  H       4.537038     -2.765945      5.527317
  H       5.558685     -4.977094      5.003947
  H       4.981760     -6.126444      2.866742
  H       3.392106     -5.070120      1.276062
  H       0.616514     -0.380800      1.246181
  H      -1.574864      0.160936      2.260134
  H      -6.893520     -8.021901      5.236922
  H      -8.646895     -7.802770      5.459272
  H      -8.024303     -8.399592      3.908941
  H      -7.673415     -5.620909      5.166097
  H      -8.880439     -6.198965      2.426390
  H      -9.861847     -6.328827      3.890371
  H     -10.471377     -4.377754      5.201091
  H     -10.685466     -1.917814      5.355515
  H      -9.288080      0.499876      2.897073
  H     -10.380517      0.299055      4.284720
  H      -9.439233     -0.008442      6.597187
  H      -7.540658      0.396188      8.140465
  H      -5.295070      0.999060      7.233081
  H      -4.985977      1.235885      4.772223
  H      -6.884576      0.819465      3.229464
  H      -8.147084     -1.482244      1.904224
  H      -7.949175     -3.946059      1.740296
  H      -4.956398     -7.465631      6.726857
  H      -3.232064     -7.887752      6.822146
  H      -4.033765     -7.146315      8.216559
  H      -4.493443     -5.084923      6.926265
  H      -2.397021     -4.029895      6.984790
  H      -2.598242     -5.115525      8.363748
  H      -1.356356     -7.553427      8.036065
  H       0.839687     -8.499032      7.444112
  H       3.245994     -6.813978      5.104374
  H       2.748576     -8.406055      5.707600
  H       4.047683     -9.364455      7.386671
  H       5.665298     -9.182069      9.263158
  H       6.393279     -6.938529     10.070653
  H       5.482585     -4.884459      8.989751
  H       3.856366     -5.073258      7.127451
  H       1.850159     -4.876058      5.355546
  H      -0.345176     -3.921960      5.963187
  N      -5.814348     -3.699255      5.421458
  N      -6.916156     -2.745704      5.397614
  H      -6.917329     -2.127225      4.563681
  H      -6.889872     -2.124926      6.222267
  H      -7.842913     -3.220244      5.377995
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.222026262149
  N      -4.377081     -3.298395      2.788337
  C      -3.747508     -3.684819      1.520230
  C      -3.084246     -5.041636      1.665734
  N      -3.985878     -5.950394      2.400638
  C      -5.069617     -6.454530      1.531097
  C      -6.230092     -6.915190      2.386731
  N      -6.469827     -5.952407      3.460396
  Mo     -5.041663     -4.698505      4.045528
  N      -3.653637     -5.607606      5.094499
  C      -2.654422     -6.430109      4.395161
  C      -3.258171     -7.016301      3.127620
  H      -2.298512     -7.250973      5.034476
  H      -1.759260     -5.830463      4.158669
  H      -3.987407     -7.792060      3.397372
  H      -2.485284     -7.474986      2.485277
  H      -7.120440     -7.040736      1.745150
  H      -6.016568     -7.914599      2.809326
  H      -5.388395     -5.615395      0.897162
  H      -4.709961     -7.263475      0.870688
  H      -2.968924     -2.961599      1.235020
  H      -4.487637     -3.691595      0.697829
  H      -2.168470     -4.925014      2.256425
  H      -2.812022     -5.468345      0.683701
  C      -4.592348     -0.987516      1.834821
  C      -4.359317     -1.853481      3.076452
  C      -3.102529     -1.414226      3.878834
  C      -1.775526     -1.723215      3.245864
  C      -1.152632     -2.952222      3.503297
  C       0.077366     -3.277092      2.937449
  C       0.740964     -2.372468      2.097156
  C       2.093416     -2.712692      1.503568
  C       3.046235     -3.363771      2.482656
  C       3.405403     -2.707131      3.670092
  C       4.292446     -3.295892      4.571237
  C       4.835395     -4.556684      4.303028
  C       4.479379     -5.222666      3.129814
  C       3.590431     -4.628553      2.228642
  C       0.125008     -1.139907      1.841621
  C      -1.113725     -0.819922      2.402630
  C      -7.740744     -7.716437      4.714581
  C      -7.670738     -6.256463      4.256529
  C      -8.973774     -5.849805      3.501079
  C      -9.199570     -4.367148      3.525299
  C      -9.980161     -3.790442      4.541334
  C     -10.118475     -2.404677      4.648471
  C      -9.476361     -1.545278      3.746472
  C      -9.494960     -0.048913      3.979023
  C      -8.334324      0.325816      4.880704
  C      -8.419182      0.153703      6.271254
  C      -7.308628      0.379838      7.088783
  C      -6.093704      0.789050      6.527565
  C      -6.005353      0.983317      5.147328
  C      -7.117017      0.751794      4.332336
  C      -8.721910     -2.118808      2.711230
  C      -8.583940     -3.505324      2.603651
  C      -3.982863     -7.055918      7.086926
  C      -3.633340     -5.655415      6.571127
  C      -2.370491     -5.029048      7.230378
  C      -1.015901     -5.637490      6.958847
  C      -0.654792     -6.920050      7.406399
  C       0.590658     -7.465932      7.097539
  C       1.530480     -6.749383      6.342865
  C       2.889533     -7.333911      6.031307
  C       3.851206     -7.252713      7.200506
  C       4.359177     -8.414319      7.794580
  C       5.245008     -8.340293      8.873222
  C       5.635548     -7.097301      9.373425
  C       5.132419     -5.930699      8.789494
  C       4.247036     -6.009162      7.714793
  C       1.192192     -5.453954      5.934949
  C      -0.054321     -4.909437      6.246203
  H      -5.481635     -1.326213      1.284485
  H      -3.737269     -0.995895      1.146103
  H      -4.754192      0.054597      2.143023
  H      -5.199984     -1.652846      3.756474
  H      -3.189696     -0.331670      4.063569
  H      -3.158413     -1.916979      4.856804
  H      -1.648131     -3.656618      4.173088
  H       0.546814     -4.233337      3.178506
  H       2.546804     -1.792615      1.101017
  H       1.957576     -3.386381      0.641134
  H       2.980082     -1.724378      3.888516
  H       4.565627     -2.769051      5.487771
  H       5.525014     -5.018320      5.011220
  H       4.894797     -6.208769      2.912252
  H       3.316113     -5.153099      1.309870
  H       0.632913     -0.411217      1.205161
  H      -1.558536      0.157814      2.202276
  H      -6.793073     -8.019649      5.181982
  H      -8.543235     -7.833292      5.455968
  H      -7.953708     -8.402387      3.882396
  H      -7.613081     -5.631630      5.159481
  H      -8.917086     -6.215345      2.464789
  H      -9.818564     -6.365981      3.979362
  H     -10.490899     -4.440350      5.255808
  H     -10.728851     -1.984801      5.450714
  H      -9.412598      0.487221      3.023112
  H     -10.446742      0.239856      4.448266
  H      -9.365464     -0.159274      6.718058
  H      -7.395041      0.249818      8.169039
  H      -5.227396      0.971421      7.164893
  H      -5.068550      1.324430      4.703849
  H      -7.040828      0.906219      3.254095
  H      -8.223854     -1.470030      1.986586
  H      -7.985527     -3.927607      1.794599
  H      -4.968758     -7.358734      6.706330
  H      -3.254213     -7.819747      6.785829
  H      -4.024747     -7.054280      8.185753
  H      -4.453703     -4.990464      6.877866
  H      -2.342884     -3.970999      6.927113
  H      -2.567950     -5.038802      8.315986
  H      -1.350014     -7.498157      8.016309
  H       0.845882     -8.463840      7.462900
  H       3.315969     -6.793094      5.171911
  H       2.782161     -8.388199      5.734629
  H       4.059745     -9.389702      7.403063
  H       5.630855     -9.257278      9.322248
  H       6.327834     -7.036059     10.214604
  H       5.432137     -4.954421      9.175252
  H       3.852301     -5.093650      7.269162
  H       1.915885     -4.861935      5.369008
  H      -0.285304     -3.891244      5.927753
  N      -5.817878     -3.667027      5.372845
  N      -6.940384     -2.738272      5.353819
  H      -6.960435     -2.129603      4.512659
  H      -6.920395     -2.112883      6.175180
  H      -7.854126     -3.235366      5.342569
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.222465971387
  N      -4.388617     -3.269993      2.819271
  C      -3.753887     -3.649108      1.550769
  C      -3.080414     -5.001847      1.692603
  N      -3.976805     -5.917715      2.425104
  C      -5.061375     -6.422244      1.557258
  C      -6.213336     -6.897955      2.416749
  N      -6.454485     -5.949018      3.503363
  Mo     -5.034998     -4.678111      4.076952
  N      -3.637227     -5.579996      5.118328
  C      -2.639551     -6.401018      4.415373
  C      -3.244291     -6.983919      3.146960
  H      -2.282769     -7.223653      5.052189
  H      -1.744330     -5.800775      4.179258
  H      -3.970430     -7.762554      3.416296
  H      -2.471687     -7.438165      2.501402
  H      -7.107395     -7.024039      1.780135
  H      -5.988492     -7.899548      2.826899
  H      -5.388220     -5.581192      0.930112
  H      -4.700372     -7.224897      0.889765
  H      -2.981778     -2.919011      1.267187
  H      -4.493502     -3.660280      0.728213
  H      -2.165358     -4.880690      2.284011
  H      -2.804866     -5.424243      0.709634
  C      -4.623520     -0.959066      1.868761
  C      -4.382808     -1.823368      3.109964
  C      -3.133092     -1.371096      3.915855
  C      -1.801215     -1.669548      3.287475
  C      -1.167689     -2.891428      3.552874
  C       0.065658     -3.209341      2.990752
  C       0.722191     -2.303997      2.146089
  C       2.074717     -2.638920      1.551720
  C       3.024731     -3.308654      2.520768
  C       3.364569     -2.685206      3.731625
  C       4.250084     -3.291258      4.622801
  C       4.812642     -4.535657      4.319937
  C       4.476022     -5.168488      3.122834
  C       3.586872     -4.557985      2.232883
  C       0.096447     -1.077766      1.883299
  C      -1.145843     -0.764993      2.440872
  C      -7.680594     -7.747873      4.761500
  C      -7.640702     -6.283180      4.312452
  C      -8.957271     -5.897362      3.574248
  C      -9.183116     -4.415513      3.558513
  C      -9.970012     -3.813005      4.555079
  C     -10.124441     -2.426113      4.615706
  C      -9.487321     -1.590977      3.687180
  C      -9.508862     -0.087901      3.868047
  C      -8.345134      0.313925      4.753914
  C      -8.431324      0.191818      6.149848
  C      -7.320317      0.441047      6.959829
  C      -6.102220      0.819916      6.385073
  C      -6.012205      0.964163      4.999166
  C      -7.125303      0.713063      4.191942
  C      -8.728981     -2.191431      2.670701
  C      -8.578768     -3.579142      2.606589
  C      -3.956964     -7.010148      7.125002
  C      -3.603808     -5.616155      6.594564
  C      -2.327510     -5.000739      7.233720
  C      -0.988440     -5.636846      6.952173
  C      -0.651128     -6.923381      7.405927
  C       0.578925     -7.498560      7.089290
  C       1.525741     -6.809107      6.318182
  C       2.868865     -7.425876      5.999280
  C       3.841776     -7.355111      7.160225
  C       4.337137     -8.522430      7.753555
  C       5.232900     -8.458636      8.824688
  C       5.646371     -7.220346      9.318001
  C       5.156130     -6.047792      8.734846
  C       4.260542     -6.115888      7.667710
  C       1.210361     -5.510880      5.899953
  C      -0.020832     -4.936656      6.219941
  H      -5.509955     -1.305105      1.318038
  H      -3.768209     -0.959233      1.180415
  H      -4.794754      0.081172      2.177490
  H      -5.225388     -1.629800      3.789832
  H      -3.230393     -0.288869      4.098675
  H      -3.188149     -1.873108      4.894296
  H      -1.658006     -3.595498      4.226737
  H       0.542142     -4.161168      3.236423
  H       2.530498     -1.713131      1.164818
  H       1.939248     -3.298579      0.678295
  H       2.924803     -1.715520      3.976773
  H       4.506637     -2.790849      5.558566
  H       5.501472     -5.011224      5.019706
  H       4.906230     -6.141464      2.878102
  H       3.328100     -5.056774      1.295539
  H       0.599283     -0.348280      1.243572
  H      -1.598941      0.207712      2.234254
  H      -6.720252     -8.040159      5.210384
  H      -8.467743     -7.881463      5.516295
  H      -7.898850     -8.431577      3.929201
  H      -7.585003     -5.665797      5.221745
  H      -8.927410     -6.301718      2.551345
  H      -9.792934     -6.391596      4.091146
  H     -10.474060     -4.444427      5.290801
  H     -10.740173     -1.986139      5.403051
  H      -9.427766      0.414715      2.894004
  H     -10.459303      0.218076      4.328724
  H      -9.379918     -0.098281      6.607327
  H      -7.408443      0.351277      8.044146
  H      -5.234648      1.017552      7.016138
  H      -5.072585      1.281071      4.544123
  H      -7.047134      0.828357      3.108604
  H      -8.238624     -1.562139      1.923718
  H      -7.982477     -4.021118      1.806738
  H      -4.949901     -7.307809      6.759005
  H      -3.237398     -7.781744      6.820269
  H      -3.984402     -7.000178      8.224201
  H      -4.414648     -4.941233      6.905085
  H      -2.287047     -3.945796      6.920992
  H      -2.512899     -4.999229      8.321453
  H      -1.354258     -7.482412      8.025468
  H       0.815882     -8.499337      7.459294
  H       3.299223     -6.902214      5.131350
  H       2.735989     -8.480205      5.713261
  H       4.019444     -9.494396      7.367827
  H       5.608507     -9.380154      9.273365
  H       6.346335     -7.167311     10.153471
  H       5.473501     -5.075023      9.115484
  H       3.874990     -5.195581      7.223606
  H       1.940050     -4.940113      5.319494
  H      -0.234079     -3.917061      5.893917
  N      -5.807218     -3.649829      5.408385
  N      -6.934671     -2.724552      5.397690
  H      -6.965333     -2.117208      4.555579
  H      -6.908145     -2.097679      6.217330
  H      -7.847275     -3.225474      5.400757
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.222534240374
  N      -4.387121     -3.275176      2.815476
  C      -3.748725     -3.660792      1.550366
  C      -3.072698     -5.012504      1.701265
  N      -3.967140     -5.925801      2.440442
  C      -5.054451     -6.435692      1.578506
  C      -6.204191     -6.908392      2.444497
  N      -6.433086     -5.958643      3.532726
  Mo     -5.018021     -4.675341      4.087572
  N      -3.608993     -5.559307      5.129089
  C      -2.620823     -6.393985      4.427946
  C      -3.234676     -6.987196      3.168833
  H      -2.263847     -7.211439      5.071170
  H      -1.723920     -5.801332      4.179539
  H      -3.962079     -7.760331      3.450185
  H      -2.467151     -7.451045      2.524063
  H      -7.104129     -7.028513      1.814443
  H      -5.981506     -7.911256      2.851972
  H      -5.383499     -5.597656      0.948633
  H      -4.695190     -7.241057      0.913208
  H      -2.977001     -2.930987      1.265165
  H      -4.486587     -3.676987      0.726491
  H      -2.157604     -4.884063      2.291301
  H      -2.795952     -5.440621      0.721014
  C      -4.640464     -0.970211      1.851826
  C      -4.394846     -1.825981      3.097577
  C      -3.154140     -1.355341      3.908464
  C      -1.814666     -1.653979      3.295680
  C      -1.171208     -2.864024      3.590722
  C       0.067111     -3.183556      3.039549
  C       0.718011     -2.291752      2.176343
  C       2.073299     -2.628835      1.589376
  C       3.039837     -3.241027      2.580224
  C       3.409747     -2.542090      3.740022
  C       4.308857     -3.095999      4.651505
  C       4.854154     -4.363611      4.421106
  C       4.487336     -5.071315      3.275644
  C       3.585566     -4.512403      2.364663
  C       0.083557     -1.076027      1.886537
  C      -1.162593     -0.761310      2.434089
  C      -7.648750     -7.727951      4.849058
  C      -7.614116     -6.277122      4.354079
  C      -8.936417     -5.919481      3.612191
  C      -9.178480     -4.440229      3.564150
  C      -9.977594     -3.821750      4.540904
  C     -10.136495     -2.434699      4.574680
  C      -9.490554     -1.613854      3.639507
  C      -9.529128     -0.106553      3.782715
  C      -8.398069      0.333326      4.693313
  C      -8.535828      0.272361      6.088988
  C      -7.460551      0.576894      6.928026
  C      -6.227405      0.950804      6.382997
  C      -6.086186      1.034354      4.996249
  C      -7.163130      0.726694      4.159967
  C      -8.718462     -2.229848      2.642913
  C      -8.566064     -3.618365      2.603555
  C      -3.933598     -6.966667      7.150651
  C      -3.568511     -5.581554      6.605950
  C      -2.279732     -4.980328      7.232352
  C      -0.955707     -5.643692      6.945989
  C      -0.642757     -6.934562      7.403768
  C       0.569282     -7.540043      7.074664
  C       1.520486     -6.877998      6.284903
  C       2.842046     -7.530364      5.946711
  C       3.835508     -7.480887      7.091483
  C       4.324314     -8.658538      7.669390
  C       5.240955     -8.613577      8.723778
  C       5.682488     -7.384196      9.215046
  C       5.199106     -6.201300      8.647082
  C       4.282398     -6.250482      7.596895
  C       1.230906     -5.574264      5.864533
  C       0.018631     -4.969018      6.199299
  H      -5.523569     -1.325589      1.301530
  H      -3.784216     -0.967016      1.164691
  H      -4.820477      0.070394      2.155910
  H      -5.242426     -1.637942      3.772800
  H      -3.259668     -0.271589      4.076066
  H      -3.214802     -1.844786      4.892889
  H      -1.658339     -3.556927      4.278975
  H       0.550355     -4.126379      3.306203
  H       2.511432     -1.712231      1.162720
  H       1.943572     -3.327268      0.746000
  H       2.984136     -1.553760      3.928413
  H       4.588696     -2.537084      5.546391
  H       5.554200     -4.798347      5.136087
  H       4.905264     -6.061890      3.087511
  H       3.303407     -5.070013      1.468153
  H       0.582150     -0.356591      1.232160
  H      -1.623073      0.202979      2.205230
  H      -6.687125     -8.003365      5.305906
  H      -8.434359     -7.842104      5.608515
  H      -7.865719     -8.437172      4.038191
  H      -7.556524     -5.633502      5.245577
  H      -8.903597     -6.343044      2.596936
  H      -9.764153     -6.414438      4.141289
  H     -10.488457     -4.440789      5.282578
  H     -10.764192     -1.982541      5.345688
  H      -9.422635      0.371313      2.798590
  H     -10.496174      0.202902      4.204446
  H      -9.497044     -0.011632      6.523218
  H      -7.589004      0.535044      8.011316
  H      -5.388145      1.191913      7.036903
  H      -5.134790      1.347497      4.562862
  H      -7.046873      0.798681      3.076037
  H      -8.222916     -1.612970      1.888925
  H      -7.959222     -4.072028      1.818255
  H      -4.932035     -7.255329      6.793161
  H      -3.224050     -7.748420      6.846612
  H      -3.952967     -6.947750      8.249974
  H      -4.368580     -4.893084      6.914985
  H      -2.223433     -3.928537      6.911003
  H      -2.457274     -4.968337      8.321293
  H      -1.353651     -7.475777      8.031077
  H       0.786617     -8.545213      7.444910
  H       3.271485     -7.020092      5.070338
  H       2.677958     -8.581434      5.664859
  H       3.984932     -9.623711      7.284873
  H       5.611132     -9.542983      9.160754
  H       6.398962     -7.346064     10.037339
  H       5.538453     -5.235292      9.026209
  H       3.902223     -5.322294      7.164944
  H       1.965484     -5.024054      5.270251
  H      -0.175571     -3.946109      5.871511
  N      -5.795986     -3.646158      5.414707
  N      -6.941585     -2.739005      5.397748
  H      -6.992485     -2.149027      4.544787
  H      -6.917419     -2.098270      6.206685
  H      -7.844660     -3.255798      5.421487
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.222820933001
  N      -4.397607     -3.251106      2.791837
  C      -3.754624     -3.631823      1.527610
  C      -3.080136     -4.983953      1.675897
  N      -3.977109     -5.898291      2.409964
  C      -5.067559     -6.399187      1.547742
  C      -6.214531     -6.877362      2.413997
  N      -6.433405     -5.941825      3.516257
  Mo     -5.020033     -4.652612      4.064642
  N      -3.600883     -5.533087      5.095957
  C      -2.623942     -6.376855      4.390785
  C      -3.247525     -6.964544      3.133753
  H      -2.272575     -7.198347      5.032174
  H      -1.721889     -5.793522      4.139459
  H      -3.978235     -7.733728      3.417489
  H      -2.485326     -7.432441      2.485419
  H      -7.118370     -6.985857      1.787824
  H      -5.993472     -7.886569      2.807243
  H      -5.397078     -5.555397      0.925838
  H      -4.712029     -7.199626      0.874615
  H      -2.981966     -2.901119      1.246917
  H      -4.490128     -3.645192      0.701503
  H      -2.167598     -4.858132      2.270084
  H      -2.800499     -5.409091      0.695224
  C      -4.654064     -0.946964      1.829339
  C      -4.411442     -1.802116      3.075814
  C      -3.175192     -1.330654      3.891641
  C      -1.833719     -1.632239      3.285748
  C      -1.192202     -2.839863      3.592860
  C       0.046007     -3.166181      3.046031
  C       0.698713     -2.284312      2.174427
  C       2.051343     -2.633015      1.588416
  C       3.007502     -3.265124      2.576923
  C       3.373368     -2.585478      3.749283
  C       4.264641     -3.157057      4.657545
  C       4.806263     -4.423095      4.410774
  C       4.442309     -5.112389      3.253145
  C       3.547830     -4.536024      2.345861
  C       0.067081     -1.069650      1.873665
  C      -1.179275     -0.748012      2.417013
  C      -7.609068     -7.745595      4.816160
  C      -7.598227     -6.284874      4.350214
  C      -8.935303     -5.929869      3.634161
  C      -9.183023     -4.452113      3.586515
  C      -9.975683     -3.838733      4.571390
  C     -10.140832     -2.452377      4.609423
  C      -9.504305     -1.627418      3.672020
  C      -9.536222     -0.121277      3.826390
  C      -8.387834      0.306768      4.720403
  C      -8.499072      0.223263      6.117306
  C      -7.407163      0.510101      6.940636
  C      -6.183856      0.890457      6.378472
  C      -6.069220      0.997688      4.990956
  C      -7.162496      0.706143      4.170103
  C      -8.739145     -2.238636      2.666668
  C      -8.583789     -3.626428      2.620925
  C      -3.921326     -6.918196      7.131499
  C      -3.542496     -5.542638      6.572158
  C      -2.240114     -4.947847      7.180264
  C      -0.922487     -5.632847      6.910039
  C      -0.618037     -6.910810      7.408403
  C       0.592525     -7.532000      7.103563
  C       1.551568     -6.898457      6.300046
  C       2.873547     -7.565598      5.994601
  C       3.851020     -7.496290      7.151900
  C       4.341181     -8.664127      7.748346
  C       5.243900     -8.601360      8.813721
  C       5.669548     -7.363639      9.297904
  C       5.184003     -6.190519      8.711839
  C       4.281314     -6.257517      7.650667
  C       1.270599     -5.607197      5.838497
  C       0.059439     -4.986590      6.148128
  H      -5.534503     -1.303698      1.275791
  H      -3.795406     -0.942378      1.145157
  H      -4.836933      0.093217      2.132694
  H      -5.262095     -1.617786      3.747961
  H      -3.280726     -0.246718      4.058302
  H      -3.240893     -1.820227      4.875734
  H      -1.680805     -3.525347      4.287500
  H       0.527739     -4.106632      3.322826
  H       2.501612     -1.718618      1.169523
  H       1.916236     -3.323366      0.738985
  H       2.951137     -1.597795      3.950009
  H       4.542011     -2.612579      5.562254
  H       5.502225     -4.870854      5.121806
  H       4.857502     -6.101927      3.052096
  H       3.268253     -5.079078      1.439508
  H       0.567470     -0.357039      1.213336
  H      -1.638206      0.214639      2.178613
  H      -6.636433     -8.020887      5.248925
  H      -8.378851     -7.882015      5.588018
  H      -7.834891     -8.441405      3.995882
  H      -7.534818     -5.657988      5.252587
  H      -8.926262     -6.361213      2.621888
  H      -9.750428     -6.420947      4.185864
  H     -10.476021     -4.461589      5.317005
  H     -10.762498     -2.004025      5.387515
  H      -9.446433      0.364096      2.844244
  H     -10.494323      0.187646      4.268612
  H      -9.452145     -0.067714      6.564816
  H      -7.514766      0.449547      8.025256
  H      -5.331618      1.118273      7.020179
  H      -5.125415      1.315537      4.544623
  H      -7.066340      0.793875      3.085438
  H      -8.250413     -1.617955      1.911455
  H      -7.981085     -4.075575      1.830124
  H      -4.928612     -7.193745      6.788330
  H      -3.227852     -7.711669      6.821869
  H      -3.925933     -6.892725      8.230852
  H      -4.330848     -4.841582      6.882669
  H      -2.169618     -3.904380      6.835661
  H      -2.415335     -4.908079      8.268978
  H      -1.331827     -7.427025      8.052541
  H       0.803958     -8.525543      7.506979
  H       3.318523     -7.078426      5.112593
  H       2.707228     -8.621955      5.734619
  H       4.014109     -9.635760      7.369686
  H       5.615415     -9.523283      9.264968
  H       6.374932     -7.311437     10.128865
  H       5.510426     -5.218095      9.085663
  H       3.898335     -5.336706      7.205407
  H       2.011464     -5.078121      5.233073
  H      -0.127505     -3.973181      5.789427
  N      -5.792161     -3.626965      5.397576
  N      -6.945080     -2.728783      5.394633
  H      -7.013888     -2.144777      4.539176
  H      -6.915084     -2.084227      6.200419
  H      -7.841107     -3.256119      5.436941
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.222913368261
  N      -4.392145     -3.223476      2.787001
  C      -3.737499     -3.597024      1.527096
  C      -3.056006     -4.945287      1.678217
  N      -3.950993     -5.865113      2.408053
  C      -5.035985     -6.370508      1.542470
  C      -6.183414     -6.857090      2.404158
  N      -6.408111     -5.929139      3.511802
  Mo     -5.005679     -4.627399      4.060069
  N      -3.581323     -5.497288      5.093750
  C      -2.599976     -6.338598      4.392775
  C      -3.218681     -6.928253      3.133820
  H      -2.250071     -7.160069      5.035574
  H      -1.697176     -5.754277      4.145163
  H      -3.947291     -7.699771      3.416663
  H      -2.453707     -7.394131      2.487287
  H      -7.084702     -6.964761      1.774344
  H      -5.960511     -7.868252      2.791252
  H      -5.368002     -5.527763      0.920508
  H      -4.674117     -7.167950      0.869063
  H      -2.967120     -2.860905      1.254079
  H      -4.466491     -3.612520      0.695168
  H      -2.147008     -4.814203      2.276948
  H      -2.768805     -5.368589      0.698944
  C      -4.655554     -0.920978      1.825207
  C      -4.416278     -1.775022      3.072847
  C      -3.184731     -1.300745      3.893862
  C      -1.842380     -1.606952      3.292396
  C      -1.208861     -2.818469      3.600934
  C       0.023545     -3.156555      3.048755
  C       0.679621     -2.282646      2.172144
  C       2.024631     -2.648331      1.579917
  C       2.975357     -3.294397      2.564658
  C       3.364644     -2.615161      3.729619
  C       4.248819     -3.200453      4.636118
  C       4.760112     -4.480002      4.394812
  C       4.373502     -5.168533      3.243954
  C       3.485297     -4.578788      2.338993
  C       0.057720     -1.062830      1.871954
  C      -1.183990     -0.729779      2.419408
  C      -7.561228     -7.751231      4.805599
  C      -7.567160     -6.287895      4.347867
  C      -8.911452     -5.943136      3.640708
  C      -9.172689     -4.468096      3.593220
  C      -9.967570     -3.864846      4.582433
  C     -10.148575     -2.480567      4.623202
  C      -9.528557     -1.648040      3.681663
  C      -9.574432     -0.142823      3.839710
  C      -8.418851      0.291369      4.720818
  C      -8.508075      0.188301      6.118096
  C      -7.406172      0.473016      6.928677
  C      -6.195514      0.873790      6.353231
  C      -6.103381      1.000994      4.965764
  C      -7.205842      0.709546      4.157413
  C      -8.762443     -2.249654      2.671133
  C      -8.588343     -3.635242      2.625119
  C      -3.909195     -6.878519      7.129123
  C      -3.523533     -5.504985      6.570104
  C      -2.216298     -4.918965      7.174932
  C      -0.905995     -5.620093      6.910843
  C      -0.614800     -6.895565      7.423144
  C       0.590587     -7.530939      7.126995
  C       1.554777     -6.916910      6.314319
  C       2.869948     -7.601285      6.017578
  C       3.847970     -7.526076      7.174035
  C       4.343681     -8.690648      7.772237
  C       5.248631     -8.621888      8.835347
  C       5.671260     -7.381371      9.315123
  C       5.180493     -6.211553      8.726861
  C       4.275461     -6.284546      7.668106
  C       1.285358     -5.629804      5.835131
  C       0.081165     -4.993338      6.139561
  H      -5.532539     -1.279891      1.267708
  H      -3.793906     -0.913858      1.144719
  H      -4.842841      0.118669      2.127682
  H      -5.271586     -1.596359      3.740318
  H      -3.290260     -0.216445      4.057913
  H      -3.254714     -1.788831      4.878320
  H      -1.701132     -3.499291      4.297718
  H       0.498144     -4.101145      3.323773
  H       2.485307     -1.739796      1.159624
  H       1.875976     -3.336136      0.730581
  H       2.965893     -1.616948      3.926475
  H       4.543695     -2.656328      5.535458
  H       5.450584     -4.938841      5.104239
  H       4.765163     -6.168402      3.046815
  H       3.187967     -5.121483      1.438068
  H       0.561592     -0.355679      1.208444
  H      -1.636461      0.235605      2.179854
  H      -6.583182     -8.020666      5.229792
  H      -8.324002     -7.898270      5.582424
  H      -7.787338     -8.444941      3.983856
  H      -7.505404     -5.665495      5.253719
  H      -8.906685     -6.377400      2.629874
  H      -9.719961     -6.438670      4.198557
  H     -10.457717     -4.494587      5.329151
  H     -10.772379     -2.040332      5.404186
  H      -9.503060      0.347178      2.858456
  H     -10.529082      0.154961      4.296995
  H      -9.451166     -0.118896      6.575862
  H      -7.496422      0.395819      8.013776
  H      -5.335710      1.101329      6.984850
  H      -5.169582      1.333525      4.509391
  H      -7.125721      0.809960      3.072562
  H      -8.286201     -1.622575      1.913227
  H      -7.985846     -4.076685      1.829729
  H      -4.918216     -7.147599      6.785813
  H      -3.220029     -7.674821      6.816874
  H      -3.912473     -6.855059      8.228486
  H      -4.307480     -4.799130      6.880720
  H      -2.134813     -3.878764      6.823206
  H      -2.391598     -4.869987      8.263216
  H      -1.333857     -7.397783      8.072613
  H       0.793030     -8.521430      7.542286
  H       3.320626     -7.131106      5.129277
  H       2.693433     -8.659214      5.771061
  H       4.018904     -9.664385      7.397076
  H       5.624037     -9.541295      9.288467
  H       6.378297     -7.324445     10.144345
  H       5.504579     -5.236992      9.097105
  H       3.888117     -5.366318      7.221053
  H       2.030012     -5.115718      5.221589
  H      -0.096423     -3.982478      5.768925
  N      -5.785198     -3.602661      5.389102
  N      -6.951602     -2.722829      5.387237
  H      -7.056597     -2.171505      4.513650
  H      -6.912331     -2.049100      6.168552
  H      -7.834699     -3.264954      5.476837
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.222970476098
  N      -4.379664     -3.215655      2.789801
  C      -3.715291     -3.584744      1.533512
  C      -3.046482     -4.939352      1.681777
  N      -3.953295     -5.855469      2.400804
  C      -5.037923     -6.345571      1.527081
  C      -6.194234     -6.830109      2.378060
  N      -6.413507     -5.915895      3.497983
  Mo     -5.006569     -4.621009      4.053530
  N      -3.591502     -5.502851      5.089205
  C      -2.615781     -6.352075      4.391493
  C      -3.234034     -6.928378      3.125456
  H      -2.282756     -7.182432      5.032483
  H      -1.702598     -5.779713      4.154420
  H      -3.971215     -7.694324      3.401242
  H      -2.470287     -7.398537      2.480456
  H      -7.092688     -6.918168      1.741485
  H      -5.985427     -7.849703      2.751016
  H      -5.359376     -5.495722      0.909240
  H      -4.679549     -7.141181      0.849521
  H      -2.935802     -2.853360      1.274268
  H      -4.435859     -3.587273      0.694097
  H      -2.141059     -4.818720      2.287875
  H      -2.755027     -5.359752      0.702498
  C      -4.623779     -0.903153      1.847714
  C      -4.391368     -1.769244      3.088176
  C      -3.158089     -1.307660      3.914909
  C      -1.817224     -1.611243      3.308201
  C      -1.181274     -2.823262      3.610674
  C       0.047002     -3.160345      3.048502
  C       0.697105     -2.285058      2.169179
  C       2.036387     -2.653373      1.566084
  C       2.985484     -3.321579      2.537644
  C       3.382959     -2.663351      3.711746
  C       4.263498     -3.269716      4.607721
  C       4.762194     -4.550201      4.347054
  C       4.367723     -5.217920      3.186532
  C       3.483352     -4.606848      2.292013
  C       0.074450     -1.064012      1.877085
  C      -1.163053     -0.731570      2.434470
  C      -7.551978     -7.754777      4.778698
  C      -7.567326     -6.286763      4.336407
  C      -8.917303     -5.940929      3.641127
  C      -9.180815     -4.466522      3.594681
  C      -9.969469     -3.867872      4.591402
  C     -10.155585     -2.484525      4.636926
  C      -9.545846     -1.648103      3.692305
  C      -9.592571     -0.143241      3.855087
  C      -8.432393      0.287770      4.731478
  C      -8.516319      0.178164      6.128587
  C      -7.409762      0.452655      6.936197
  C      -6.200186      0.852290      6.357683
  C      -6.114039      0.987868      4.970614
  C      -7.220317      0.704506      4.164928
  C      -8.785145     -2.245044      2.674604
  C      -8.607114     -3.630320      2.623638
  C      -3.925718     -6.891587      7.115102
  C      -3.539429     -5.514421      6.566330
  C      -2.234829     -4.929585      7.178198
  C      -0.921737     -5.628686      6.921885
  C      -0.625892     -6.898605      7.444730
  C       0.583962     -7.529332      7.155938
  C       1.544768     -6.918148      6.336918
  C       2.862722     -7.600146      6.046875
  C       3.845368     -7.496732      7.197310
  C       4.373198     -8.646390      7.796747
  C       5.285249     -8.551072      8.851730
  C       5.683058     -7.298597      9.321519
  C       5.160395     -6.143613      8.731430
  C       4.248260     -6.243139      7.681067
  C       1.269408     -5.637138      5.845641
  C       0.063193     -5.003606      6.146995
  H      -5.501838     -1.251822      1.285524
  H      -3.761136     -0.893799      1.168497
  H      -4.806503      0.134741      2.159345
  H      -5.246760     -1.592127      3.755364
  H      -3.260838     -0.224685      4.088847
  H      -3.229189     -1.804521      4.894912
  H      -1.669351     -3.505525      4.309158
  H       0.523132     -4.106726      3.314963
  H       2.502486     -1.743034      1.155717
  H       1.877315     -3.328520      0.708435
  H       2.993637     -1.664620      3.924345
  H       4.564020     -2.741704      5.514744
  H       5.449188     -5.026520      5.048380
  H       4.749317     -6.218629      2.974136
  H       3.179546     -5.133451      1.383788
  H       0.574953     -0.354588      1.213503
  H      -1.615991      0.235111      2.201368
  H      -6.568375     -8.027868      5.186985
  H      -8.304022     -7.909868      5.564576
  H      -7.789010     -8.441054      3.953725
  H      -7.501320     -5.673642      5.248076
  H      -8.921806     -6.378425      2.632073
  H      -9.723497     -6.433687      4.205129
  H     -10.451360     -4.501277      5.340557
  H     -10.775742     -2.048371      5.423063
  H      -9.528628      0.350513      2.875338
  H     -10.543708      0.152929      4.320843
  H      -9.458386     -0.129122      6.588398
  H      -7.495531      0.368572      8.021091
  H      -5.336698      1.072742      6.986716
  H      -5.180820      1.318399      4.511821
  H      -7.142722      0.807258      3.080137
  H      -8.316593     -1.614486      1.914857
  H      -8.010001     -4.067632      1.821941
  H      -4.931467     -7.159763      6.761937
  H      -3.231897     -7.682896      6.800835
  H      -3.936446     -6.876347      8.214532
  H      -4.325158     -4.810754      6.877260
  H      -2.151386     -3.889357      6.827362
  H      -2.415981     -4.880397      8.265505
  H      -1.343495     -7.399574      8.096699
  H       0.791577     -8.515372      7.579134
  H       3.307755     -7.145366      5.147582
  H       2.692043     -8.663533      5.820638
  H       4.067769     -9.629287      7.429446
  H       5.685403     -9.459095      9.306509
  H       6.395437     -7.220904     10.144404
  H       5.465001     -5.159846      9.093710
  H       3.835797     -5.336559      7.232444
  H       2.010655     -5.124745      5.227232
  H      -0.119220     -3.995805      5.770683
  N      -5.785064     -3.591962      5.378904
  N      -6.957198     -2.718034      5.374302
  H      -7.092504     -2.200234      4.484597
  H      -6.903683     -2.016782      6.130351
  H      -7.829943     -3.265266      5.511276
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223018887021
  N      -4.383570     -3.188366      2.779437
  C      -3.715247     -3.552154      1.523352
  C      -3.044971     -4.907156      1.668357
  N      -3.950160     -5.826469      2.384221
  C      -5.036914     -6.312308      1.510873
  C      -6.191910     -6.802859      2.361513
  N      -6.403537     -5.899518      3.491291
  Mo     -5.000296     -4.599196      4.042383
  N      -3.577263     -5.476050      5.070526
  C      -2.606836     -6.328482      4.368900
  C      -3.231240     -6.901951      3.104794
  H      -2.273258     -7.159542      5.008442
  H      -1.693335     -5.758712      4.127623
  H      -3.969145     -7.666709      3.382049
  H      -2.470655     -7.372837      2.456628
  H      -7.092663     -6.880939      1.726510
  H      -5.985634     -7.827244      2.722221
  H      -5.360058     -5.459549      0.897975
  H      -4.680708     -7.104434      0.828011
  H      -2.935088     -2.818850      1.271972
  H      -4.432539     -3.550084      0.681293
  H      -2.140223     -4.785450      2.275319
  H      -2.751643     -5.324091      0.688092
  C      -4.627911     -0.872933      1.845628
  C      -4.395899     -1.743118      3.083564
  C      -3.164155     -1.281542      3.913899
  C      -1.822381     -1.592126      3.312864
  C      -1.191110     -2.804594      3.623871
  C       0.039177     -3.147509      3.069397
  C       0.694110     -2.279601      2.185504
  C       2.032443     -2.655161      1.582254
  C       2.978293     -3.334577      2.548716
  C       3.386082     -2.682986      3.723059
  C       4.264666     -3.299315      4.613951
  C       4.751634     -4.583257      4.347924
  C       4.346784     -5.244449      3.187371
  C       3.464301     -4.623319      2.297934
  C       0.075652     -1.058425      1.885243
  C      -1.162244     -0.718929      2.437275
  C      -7.498346     -7.746728      4.799919
  C      -7.541310     -6.282559      4.345043
  C      -8.905590     -5.964380      3.665584
  C      -9.188296     -4.493153      3.613419
  C      -9.980745     -3.894202      4.606642
  C     -10.173016     -2.511724      4.645852
  C      -9.569320     -1.675958      3.696197
  C      -9.623067     -0.170054      3.849441
  C      -8.465917      0.271358      4.725290
  C      -8.557017      0.185521      6.123440
  C      -7.452790      0.469053      6.931438
  C      -6.238002      0.850948      6.351622
  C      -6.144359      0.961160      4.962696
  C      -7.248880      0.671490      4.157191
  C      -8.806907     -2.273518      2.680178
  C      -8.620387     -3.658345      2.637523
  C      -3.909141     -6.842464      7.113462
  C      -3.512655     -5.474768      6.548073
  C      -2.198075     -4.898356      7.146212
  C      -0.896340     -5.622905      6.900865
  C      -0.619377     -6.884634      7.452727
  C       0.580029     -7.540604      7.176749
  C       1.550252     -6.962052      6.345572
  C       2.858957     -7.668596      6.073712
  C       3.846734     -7.544679      7.218262
  C       4.387793     -8.683410      7.826421
  C       5.307184     -8.569006      8.873236
  C       5.698580     -7.308353      9.326049
  C       5.161731     -6.164037      8.727885
  C       4.242375     -6.282466      7.685763
  C       1.294176     -5.688579      5.824773
  C       0.096803     -5.031218      6.109783
  H      -5.504929     -1.221301      1.281442
  H      -3.765021     -0.858733      1.166768
  H      -4.813353      0.163570      2.160747
  H      -5.252266     -1.569944      3.750486
  H      -3.264921     -0.197586      4.083030
  H      -3.240885     -1.773876      4.895686
  H      -1.686339     -3.482846      4.321413
  H       0.512033     -4.092739      3.345194
  H       2.503861     -1.745553      1.176455
  H       1.868657     -3.324751      0.721351
  H       3.007529     -1.681100      3.939319
  H       4.573522     -2.776144      5.520879
  H       5.437041     -5.067457      5.045119
  H       4.719003     -6.247680      2.971041
  H       3.152009     -5.144595      1.389629
  H       0.579912     -0.354328      1.218733
  H      -1.610672      0.248566      2.198838
  H      -6.504160     -8.004044      5.192299
  H      -8.233516     -7.905850      5.600896
  H      -7.741758     -8.441881      3.984050
  H      -7.472959     -5.660809      5.250567
  H      -8.915096     -6.407218      2.658640
  H      -9.696381     -6.468170      4.241167
  H     -10.458224     -4.526130      5.359788
  H     -10.793275     -2.075026      5.431541
  H      -9.556216      0.316561      2.866360
  H     -10.577033      0.127367      4.308493
  H      -9.502742     -0.108718      6.583984
  H      -7.543890      0.403865      8.017201
  H      -5.376137      1.077147      6.980858
  H      -5.206912      1.277724      4.502627
  H      -7.165733      0.754525      3.071107
  H      -8.342422     -1.644304      1.916793
  H      -8.021634     -4.096140      1.837354
  H      -4.919528     -7.102963      6.768555
  H      -3.225037     -7.643464      6.803176
  H      -3.912972     -6.816709      8.212754
  H      -4.289448     -4.760332      6.857029
  H      -2.100297     -3.865329      6.778024
  H      -2.375328     -4.827646      8.232923
  H      -1.343413     -7.359473      8.116877
  H       0.774064     -8.519225      7.623076
  H       3.307698     -7.245332      5.160672
  H       2.675247     -8.735653      5.876977
  H       4.086874     -9.672690      7.472663
  H       5.717775     -9.468746      9.335205
  H       6.416348     -7.216032     10.142769
  H       5.460624     -5.173922      9.077523
  H       3.818395     -5.384558      7.230934
  H       2.042964     -5.201181      5.195449
  H      -0.070390     -4.030113      5.709217
  N      -5.780272     -3.573880      5.369672
  N      -6.967916     -2.716703      5.367434
  H      -7.131538     -2.220952      4.469401
  H      -6.905780     -1.997119      6.105917
  H      -7.829779     -3.269854      5.532121
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223069105694
  N      -4.374301     -3.203693      2.786337
  C      -3.703337     -3.571300      1.532831
  C      -3.036000     -4.927172      1.681716
  N      -3.945773     -5.842618      2.397067
  C      -5.030669     -6.327639      1.520582
  C      -6.190348     -6.812571      2.367928
  N      -6.405546     -5.904718      3.493327
  Mo     -4.999275     -4.610764      4.050215
  N      -3.586879     -5.496563      5.086261
  C      -2.611530     -6.345218      4.386376
  C      -3.230729     -6.919129      3.120031
  H      -2.277265     -7.175937      5.025475
  H      -1.699432     -5.772110      4.148139
  H      -3.970275     -7.683510      3.394062
  H      -2.467962     -7.389878      2.474340
  H      -7.088498     -6.890692      1.728673
  H      -5.988013     -7.835991      2.733393
  H      -5.349269     -5.475421      0.904479
  H      -4.673872     -7.122370      0.841127
  H      -2.921721     -2.839513      1.281381
  H      -4.418675     -3.570215      0.689119
  H      -2.131683     -4.807723      2.289789
  H      -2.742626     -5.347023      0.702663
  C      -4.632381     -0.895790      1.835388
  C      -4.398746     -1.756218      3.080123
  C      -3.171265     -1.282712      3.909341
  C      -1.827122     -1.588821      3.311652
  C      -1.196393     -2.802119      3.619208
  C       0.034386     -3.143354      3.064986
  C       0.691113     -2.272007      2.186003
  C       2.028629     -2.647039      1.580399
  C       2.975370     -3.327990      2.544756
  C       3.404180     -2.668788      3.707464
  C       4.283356     -3.287333      4.596473
  C       4.750533     -4.580561      4.339580
  C       4.325326     -5.248831      3.190451
  C       3.442327     -4.625704      2.302963
  C       0.073683     -1.049156      1.889880
  C      -1.165664     -0.712281      2.440216
  C      -7.524164     -7.741630      4.795707
  C      -7.552340     -6.278160      4.338425
  C      -8.907538     -5.951446      3.645086
  C      -9.180730     -4.478057      3.594351
  C      -9.972751     -3.874955      4.585467
  C     -10.153720     -2.491027      4.626852
  C      -9.537969     -1.657765      3.682745
  C      -9.583577     -0.152095      3.839822
  C      -8.431524      0.280036      4.727323
  C      -8.533914      0.187233      6.124194
  C      -7.434517      0.460232      6.942428
  C      -6.212923      0.838190      6.374302
  C      -6.108254      0.956944      4.986753
  C      -7.208438      0.678180      4.171092
  C      -8.774782     -2.259087      2.669289
  C      -8.601189     -3.645515      2.623263
  C      -3.930951     -6.884257      7.116247
  C      -3.538436     -5.509303      6.564727
  C      -2.234889     -4.929099      7.182322
  C      -0.924967     -5.635726      6.930548
  C      -0.636417     -6.904084      7.461262
  C       0.568153     -7.545265      7.173109
  C       1.532884     -6.944085      6.351647
  C       2.846526     -7.634525      6.064317
  C       3.843096     -7.511461      7.201466
  C       4.401024     -8.650639      7.793479
  C       5.328840     -8.537370      8.832910
  C       5.711755     -7.277370      9.294821
  C       5.157973     -6.132687      8.713130
  C       4.230322     -6.250027      7.678223
  C       1.266021     -5.663300      5.854470
  C       0.063216     -5.021259      6.150991
  H      -5.506418     -1.252691      1.271713
  H      -3.768057     -0.882563      1.158394
  H      -4.823494      0.142068      2.142507
  H      -5.258511     -1.584924      3.743341
  H      -3.278692     -0.198549      4.073291
  H      -3.246292     -1.771123      4.893247
  H      -1.693365     -3.483628      4.311910
  H       0.506330     -4.090216      3.336574
  H       2.500590     -1.737849      1.174454
  H       1.862236     -3.315559      0.719109
  H       3.041488     -1.659398      3.916020
  H       4.609061     -2.758301      5.494144
  H       5.436164     -5.066036      5.035736
  H       4.682602     -6.258940      2.981088
  H       3.114655     -5.152432      1.403166
  H       0.578162     -0.343268      1.225383
  H      -1.614580      0.255350      2.203078
  H      -6.536321     -8.003662      5.200982
  H      -8.270673     -7.895603      5.587163
  H      -7.760817     -8.436368      3.977498
  H      -7.487535     -5.654785      5.243338
  H      -8.907685     -6.390378      2.635920
  H      -9.706108     -6.453823      4.210661
  H     -10.459438     -4.504608      5.334521
  H     -10.774127     -2.051105      5.410647
  H      -9.506370      0.337283      2.858694
  H     -10.539625      0.148410      4.292260
  H      -9.484693     -0.104639      6.575676
  H      -7.534363      0.388966      8.027059
  H      -5.354392      1.055239      7.011307
  H      -5.165904      1.272557      4.535958
  H      -7.116667      0.768831      3.086359
  H      -8.302235     -1.632034      1.909051
  H      -8.001402     -4.086521      1.825585
  H      -4.934820     -7.151666      6.757733
  H      -3.236262     -7.678099      6.810674
  H      -3.948878     -6.864958      8.215503
  H      -4.323237     -4.802972      6.871967
  H      -2.145928     -3.888678      6.832918
  H      -2.419979     -4.879901      8.268986
  H      -1.356593     -7.396750      8.116767
  H       0.770438     -8.529966      7.602102
  H       3.283623     -7.198109      5.151857
  H       2.671756     -8.701506      5.859140
  H       4.106559     -9.639400      7.432793
  H       5.752690     -9.437488      9.282055
  H       6.436081     -7.185906     10.105863
  H       5.450082     -5.143132      9.070073
  H       3.793670     -5.351984      7.235987
  H       2.010377     -5.158874      5.233009
  H      -0.112591     -4.014769      5.768111
  N      -5.776475     -3.578684      5.373484
  N      -6.963098     -2.724503      5.369834
  H      -7.153454     -2.268441      4.455865
  H      -6.885054     -1.972865      6.075112
  H      -7.818894     -3.272681      5.578852
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223098890140
  N      -4.359884     -3.196321      2.806093
  C      -3.687319     -3.562103      1.552463
  C      -3.023985     -4.920124      1.698399
  N      -3.937944     -5.833244      2.410686
  C      -5.023961     -6.311351      1.531930
  C      -6.187114     -6.795208      2.374775
  N      -6.402816     -5.893285      3.504850
  Mo     -4.991576     -4.606565      4.065971
  N      -3.588040     -5.504610      5.102175
  C      -2.610435     -6.349424      4.400990
  C      -3.227355     -6.915531      3.129935
  H      -2.278778     -7.184777      5.035652
  H      -1.697516     -5.775155      4.169321
  H      -3.969847     -7.678900      3.398388
  H      -2.464731     -7.384896      2.483168
  H      -7.082369     -6.866114      1.730203
  H      -5.990516     -7.821662      2.734455
  H      -5.338537     -5.456404      0.917455
  H      -4.669803     -7.105767      0.850668
  H      -2.903841     -2.831005      1.304840
  H      -4.400656     -3.556423      0.707163
  H      -2.120063     -4.806194      2.308190
  H      -2.730992     -5.339135      0.718879
  C      -4.622469     -0.893045      1.847620
  C      -4.384962     -1.747378      3.096108
  C      -3.155510     -1.266627      3.917624
  C      -1.812375     -1.572439      3.317848
  C      -1.178650     -2.782972      3.628983
  C       0.052363     -3.123229      3.075193
  C       0.706578     -2.254027      2.192280
  C       2.042066     -2.630431      1.583154
  C       2.978131     -3.345038      2.533093
  C       3.411388     -2.718884      3.712352
  C       4.280473     -3.368616      4.588790
  C       4.732588     -4.660837      4.302962
  C       4.303088     -5.296417      3.137227
  C       3.431222     -4.641508      2.261641
  C       0.085791     -1.033903      1.891699
  C      -1.153543     -0.697644      2.442599
  C      -7.505869     -7.743804      4.798966
  C      -7.544390     -6.277169      4.353129
  C      -8.904323     -5.954160      3.669420
  C      -9.177338     -4.481245      3.601021
  C      -9.989242     -3.872802      4.572316
  C     -10.178849     -2.489896      4.596884
  C      -9.549737     -1.661905      3.656643
  C      -9.603926     -0.155158      3.802520
  C      -8.461967      0.285289      4.699548
  C      -8.566787      0.170625      6.094716
  C      -7.472731      0.444966      6.920231
  C      -6.255715      0.851091      6.361296
  C      -6.151376      0.997921      4.976516
  C      -7.244227      0.712541      4.153428
  C      -8.767358     -2.269010      2.661348
  C      -8.588214     -3.655691      2.630188
  C      -3.936884     -6.904810      7.123772
  C      -3.545087     -5.526329      6.580417
  C      -2.244520     -4.949302      7.204467
  C      -0.933865     -5.651963      6.946685
  C      -0.646237     -6.927131      7.461452
  C       0.559928     -7.563548      7.168779
  C       1.526548     -6.951238      6.357964
  C       2.842375     -7.634965      6.067845
  C       3.845477     -7.500337      7.198377
  C       4.439514     -8.632487      7.768374
  C       5.375700     -8.509156      8.799065
  C       5.730849     -7.246051      9.274528
  C       5.140996     -6.108450      8.715039
  C       4.205088     -6.235886      7.688697
  C       1.259236     -5.665166      5.874826
  C       0.055628     -5.027613      6.176824
  H      -5.498530     -1.252651      1.288681
  H      -3.760440     -0.883337      1.167703
  H      -4.812400      0.146483      2.149623
  H      -5.242881     -1.573334      3.760211
  H      -3.264766     -0.181576      4.073856
  H      -3.225794     -1.747692      4.905437
  H      -1.672896     -3.463103      4.324646
  H       0.527382     -4.067294      3.350451
  H       2.526021     -1.717793      1.199705
  H       1.870664     -3.275688      0.705140
  H       3.059821     -1.710690      3.943828
  H       4.610301     -2.864857      5.499422
  H       5.409913     -5.170443      4.990018
  H       4.648264     -6.305614      2.905100
  H       3.098622     -5.142802      1.349370
  H       0.587400     -0.329446      1.223507
  H      -1.604751      0.268152      2.202275
  H      -6.510731     -8.006844      5.185674
  H      -8.238550     -7.904087      5.601814
  H      -7.755373     -8.433457      3.980309
  H      -7.477950     -5.658670      5.261456
  H      -8.912371     -6.407742      2.666722
  H      -9.701117     -6.446525      4.246260
  H     -10.485546     -4.497969      5.318672
  H     -10.815216     -2.046010      5.365548
  H      -9.519485      0.329086      2.819409
  H     -10.565517      0.142791      4.244479
  H      -9.514189     -0.142073      6.539314
  H      -7.573752      0.353801      8.003191
  H      -5.401636      1.069716      7.003670
  H      -5.214096      1.338405      4.533553
  H      -7.150897      0.823499      3.070701
  H      -8.286467     -1.647025      1.902291
  H      -7.977388     -4.101466      1.843706
  H      -4.939949     -7.172022      6.762727
  H      -3.239987     -7.696409      6.816676
  H      -3.957003     -6.890648      8.222973
  H      -4.331469     -4.822500      6.889288
  H      -2.157494     -3.905046      6.866016
  H      -2.430757     -4.911557      8.291416
  H      -1.368600     -7.429422      8.107362
  H       0.761574     -8.554029      7.584558
  H       3.272817     -7.201213      5.150728
  H       2.672937     -8.703956      5.868939
  H       4.166143     -9.623612      7.397787
  H       5.827643     -9.403959      9.231105
  H       6.461464     -7.146836     10.078980
  H       5.410826     -5.116633      9.083036
  H       3.740196     -5.343658      7.263693
  H       2.004261     -5.152153      5.261095
  H      -0.119101     -4.016329      5.807456
  N      -5.766136     -3.568821      5.387060
  N      -6.942397     -2.702149      5.373130
  H      -7.131909     -2.263028      4.450098
  H      -6.853079     -1.936093      6.062817
  H      -7.803414     -3.235121      5.595692
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223210274165
  N      -4.361671     -3.194454      2.808015
  C      -3.681522     -3.555476      1.557364
  C      -3.019763     -4.914051      1.702457
  N      -3.937723     -5.829239      2.407197
  C      -5.020337     -6.303160      1.522019
  C      -6.187645     -6.788934      2.358170
  N      -6.405997     -5.891895      3.491461
  Mo     -4.996653     -4.607831      4.062596
  N      -3.598004     -5.511094      5.101100
  C      -2.617551     -6.352529      4.399965
  C      -3.230471     -6.914905      3.125188
  H      -2.286256     -7.189336      5.032961
  H      -1.705093     -5.775778      4.172245
  H      -3.974367     -7.678786      3.388365
  H      -2.465761     -7.382299      2.479391
  H      -7.080454     -6.854543      1.709643
  H      -5.994676     -7.817514      2.713766
  H      -5.331529     -5.445610      0.909530
  H      -4.663850     -7.095275      0.839310
  H      -2.896075     -2.823735      1.317718
  H      -4.389490     -3.546014      0.707517
  H      -2.119173     -4.802841      2.317607
  H      -2.721864     -5.330036      0.723150
  C      -4.619811     -0.886161      1.858583
  C      -4.387839     -1.747037      3.103626
  C      -3.159670     -1.273918      3.931724
  C      -1.815376     -1.578666      3.333531
  C      -1.183802     -2.792468      3.637549
  C       0.045637     -3.132472      3.079539
  C       0.700460     -2.259851      2.200463
  C       2.031728     -2.636601      1.582113
  C       2.969132     -3.365052      2.519830
  C       3.426054     -2.746053      3.693990
  C       4.297825     -3.408419      4.558380
  C       4.729809     -4.705844      4.264633
  C       4.276990     -5.334121      3.103728
  C       3.401371     -4.667239      2.241054
  C       0.082936     -1.035812      1.909142
  C      -1.154661     -0.699833      2.463690
  C      -7.520899     -7.743549      4.773782
  C      -7.552903     -6.275558      4.332001
  C      -8.907941     -5.946803      3.640830
  C      -9.177300     -4.472966      3.580841
  C      -9.987747     -3.867947      4.555254
  C     -10.169430     -2.484264      4.590733
  C      -9.534711     -1.652355      3.658082
  C      -9.579772     -0.146955      3.817895
  C      -8.433947      0.278518      4.716945
  C      -8.536527      0.149760      6.110989
  C      -7.438926      0.407760      6.936895
  C      -6.220171      0.810927      6.379565
  C      -6.117609      0.971213      4.996045
  C      -7.214686      0.703387      4.172610
  C      -8.754704     -2.255803      2.658484
  C      -8.582591     -3.643070      2.616956
  C      -3.944168     -6.914802      7.121465
  C      -3.558117     -5.534433      6.578998
  C      -2.260611     -4.951792      7.204468
  C      -0.948316     -5.652745      6.951987
  C      -0.655907     -6.921167      7.480267
  C       0.552356     -7.556413      7.194023
  C       1.516124     -6.949883      6.375571
  C       2.834462     -7.631719      6.093442
  C       3.843017     -7.470380      7.215767
  C       4.457545     -8.588171      7.792481
  C       5.400412     -8.441237      8.813893
  C       5.741826     -7.168458      9.273403
  C       5.131421     -6.045121      8.707286
  C       4.188905     -6.196140      7.690225
  C       1.243196     -5.670703      5.877095
  C       0.037576     -5.034033      6.173023
  H      -5.494329     -1.241685      1.294721
  H      -3.755341     -0.874416      1.181799
  H      -4.809365      0.152041      2.165270
  H      -5.248389     -1.576517      3.765348
  H      -3.267430     -0.189675      4.094152
  H      -3.233518     -1.761076      4.916380
  H      -1.678655     -3.475954      4.329877
  H       0.518449     -4.079820      3.347169
  H       2.518569     -1.722604      1.205648
  H       1.852818     -3.271784      0.698219
  H       3.091244     -1.733281      3.930812
  H       4.646048     -2.910360      5.465310
  H       5.409676     -5.224783      4.942204
  H       4.607055     -6.346967      2.865217
  H       3.051419     -5.162555      1.331905
  H       0.585198     -0.328663      1.244303
  H      -1.604031      0.268234      2.229111
  H      -6.529191     -8.009638      5.167113
  H      -8.260145     -7.905067      5.570369
  H      -7.765253     -8.430094      3.951065
  H      -7.490679     -5.659513      5.242333
  H      -8.910541     -6.394015      2.635183
  H      -9.708089     -6.441900      4.210630
  H     -10.488063     -4.496214      5.296394
  H     -10.804463     -2.042937      5.361961
  H      -9.494373      0.345999      2.839237
  H     -10.539072      0.151814      4.264458
  H      -9.484995     -0.161487      6.554353
  H      -7.538286      0.305900      8.019074
  H      -5.362983      1.016178      7.022226
  H      -5.178734      1.309189      4.554612
  H      -7.122803      0.824548      3.090872
  H      -8.269231     -1.630370      1.905156
  H      -7.970996     -4.085804      1.829375
  H      -4.944178     -7.188681      6.756920
  H      -3.241123     -7.702346      6.817694
  H      -3.968588     -6.899721      8.220581
  H      -4.347714     -4.833835      6.887022
  H      -2.174977     -3.908655      6.862275
  H      -2.449743     -4.911043      8.290811
  H      -1.375591     -7.418164      8.133304
  H       0.758067     -8.541127      7.621333
  H       3.258442     -7.214008      5.165906
  H       2.670032     -8.705338      5.916471
  H       4.194972     -9.586826      7.434509
  H       5.868273     -9.325174      9.251314
  H       6.477539     -7.050742     10.070678
  H       5.390139     -5.045885      9.062998
  H       3.708022     -5.314873      7.260355
  H       1.985313     -5.162647      5.255739
  H      -0.141985     -4.027991      5.791245
  N      -5.772967     -3.570536      5.382808
  N      -6.956458     -2.714939      5.372942
  H      -7.184590     -2.319781      4.438270
  H      -6.854171     -1.919028      6.025976
  H      -7.801939     -3.247079      5.648864
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223300493104
  N      -4.380407     -3.194059      2.802452
  C      -3.700451     -3.544576      1.548831
  C      -3.035096     -4.902177      1.683372
  N      -3.948997     -5.825503      2.383864
  C      -5.034465     -6.295531      1.499544
  C      -6.196684     -6.789904      2.337983
  N      -6.410888     -5.900490      3.477994
  Mo     -5.002189     -4.617720      4.052179
  N      -3.597303     -5.525740      5.077530
  C      -2.618654     -6.360188      4.365928
  C      -3.236143     -6.915434      3.090606
  H      -2.280658     -7.199315      4.992493
  H      -1.710013     -5.777941      4.136497
  H      -3.977099     -7.683098      3.351037
  H      -2.472978     -7.375828      2.437982
  H      -7.093048     -6.852861      1.694406
  H      -5.999410     -7.820283      2.686144
  H      -5.350331     -5.434299      0.894865
  H      -4.678669     -7.081739      0.809713
  H      -2.917407     -2.808925      1.313111
  H      -4.409820     -3.531445      0.700042
  H      -2.134134     -4.793117      2.298275
  H      -2.737656     -5.310254      0.700641
  C      -4.641316     -0.878574      1.868301
  C      -4.413594     -1.749243      3.107110
  C      -3.192771     -1.281169      3.949498
  C      -1.842446     -1.574896      3.359114
  C      -1.208452     -2.790192      3.653407
  C       0.023160     -3.121886      3.094513
  C       0.678981     -2.237838      2.227880
  C       2.009480     -2.604943      1.602434
  C       2.938759     -3.373181      2.515705
  C       3.409147     -2.794773      3.705349
  C       4.274140     -3.494616      4.546948
  C       4.686293     -4.789340      4.213792
  C       4.219624     -5.377421      3.037238
  C       3.349415     -4.673919      2.198579
  C       0.061567     -1.010120      1.951351
  C      -1.179011     -0.683620      2.504196
  C      -7.533879     -7.756043      4.748682
  C      -7.558414     -6.284740      4.316943
  C      -8.912589     -5.942459      3.629824
  C      -9.171648     -4.466391      3.579910
  C      -9.975094     -3.859804      4.558897
  C     -10.146069     -2.474877      4.601419
  C      -9.509886     -1.643562      3.669586
  C      -9.547199     -0.138108      3.830860
  C      -8.392076      0.286323      4.717956
  C      -8.486570      0.174778      6.114115
  C      -7.382593      0.437198      6.929924
  C      -6.163920      0.822709      6.359925
  C      -6.068036      0.962364      4.973647
  C      -7.173366      0.695683      4.160932
  C      -8.736772     -2.248183      2.665454
  C      -8.572468     -3.636042      2.618625
  C      -3.921776     -6.941516      7.092011
  C      -3.550290     -5.555895      6.554017
  C      -2.254829     -4.963902      7.177899
  C      -0.940168     -5.664956      6.938765
  C      -0.645817     -6.922538      7.490587
  C       0.566672     -7.557739      7.223702
  C       1.533929     -6.961340      6.402138
  C       2.857783     -7.641611      6.143807
  C       3.861963     -7.447363      7.265218
  C       4.496568     -8.547739      7.853822
  C       5.437989     -8.373323      8.872133
  C       5.757935     -7.089815      9.317030
  C       5.127294     -5.983789      8.739259
  C       4.186319     -6.162329      7.725170
  C       1.258290     -5.692570      5.878234
  C       0.047640     -5.056083      6.154161
  H      -5.510393     -1.232715      1.295479
  H      -3.772181     -0.857551      1.197776
  H      -4.837255      0.155932      2.183229
  H      -5.279228     -1.587548      3.764520
  H      -3.305396     -0.199000      4.122556
  H      -3.272275     -1.779351      4.928353
  H      -1.703920     -3.482817      4.336908
  H       0.495705     -4.072590      3.350398
  H       2.505312     -1.682535      1.259573
  H       1.827762     -3.207163      0.696207
  H       3.090719     -1.783900      3.972087
  H       4.632526     -3.028433      5.466777
  H       5.362055     -5.336352      4.873196
  H       4.535367     -6.387238      2.767615
  H       2.989446     -5.137932      1.276705
  H       0.565518     -0.293573      1.297995
  H      -1.629727      0.286025      2.278894
  H      -6.543949     -8.028779      5.141654
  H      -8.275420     -7.920854      5.542482
  H      -7.779021     -8.435354      3.920295
  H      -7.492772     -5.675481      5.231535
  H      -8.921575     -6.383858      2.621823
  H      -9.713368     -6.435315      4.200944
  H     -10.478226     -4.487623      5.298635
  H     -10.778008     -2.032439      5.374536
  H      -9.468192      0.353552      2.851155
  H     -10.502146      0.164398      4.284572
  H      -9.434445     -0.123498      6.567583
  H      -7.476319      0.351317      8.014044
  H      -5.301067      1.028815      6.994686
  H      -5.128499      1.284504      4.521916
  H      -7.087523      0.801601      3.077131
  H      -8.249445     -1.622971      1.913018
  H      -7.963736     -4.079243      1.829151
  H      -4.919061     -7.225900      6.728017
  H      -3.210524     -7.720537      6.785483
  H      -3.945231     -6.928863      8.191321
  H      -4.344458     -4.863041      6.868201
  H      -2.170045     -3.923882      6.826397
  H      -2.447997     -4.914383      8.263150
  H      -1.367009     -7.409832      8.149134
  H       0.773262     -8.533752      7.670075
  H       3.283025     -7.245430      5.207407
  H       2.700761     -8.720527      5.994478
  H       4.251230     -9.554794      7.507353
  H       5.921433     -9.244175      9.318752
  H       6.492230     -6.950490     10.112119
  H       5.368540     -4.976293      9.083795
  H       3.689241     -5.294259      7.287564
  H       2.002108     -5.193206      5.251878
  H      -0.134126     -4.057772      5.752737
  N      -5.772545     -3.589439      5.383396
  N      -6.963981     -2.744562      5.391561
  H      -7.241113     -2.386775      4.454081
  H      -6.845538     -1.929210      6.017172
  H      -7.786911     -3.276574      5.726420
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223391829711
  N      -4.369543     -3.191000      2.806795
  C      -3.681920     -3.542343      1.557609
  C      -3.018451     -4.900298      1.696506
  N      -3.937318     -5.822188      2.392302
  C      -5.018877     -6.290376      1.502572
  C      -6.185726     -6.783406      2.335538
  N      -6.404404     -5.893915      3.474534
  Mo     -4.996929     -4.613419      4.055980
  N      -3.599439     -5.525469      5.087771
  C      -2.617658     -6.360083      4.380337
  C      -3.229701     -6.914072      3.101780
  H      -2.282382     -7.199213      5.008195
  H      -1.708183     -5.777591      4.154973
  H      -3.973327     -7.680477      3.358131
  H      -2.464334     -7.375369      2.452417
  H      -7.078892     -6.844882      1.687274
  H      -5.991700     -7.814223      2.684296
  H      -5.330726     -5.428838      0.896244
  H      -4.660779     -7.077133      0.814576
  H      -2.896976     -2.807078      1.326915
  H      -4.385622     -3.528704      0.704089
  H      -2.120722     -4.792085      2.316391
  H      -2.716064     -5.309318      0.715704
  C      -4.630696     -0.879122      1.864219
  C      -4.408223     -1.745231      3.107148
  C      -3.191796     -1.272610      3.953123
  C      -1.839188     -1.562328      3.366518
  C      -1.203985     -2.777100      3.659435
  C       0.028867     -3.106176      3.101670
  C       0.684523     -2.219951      2.237289
  C       2.013681     -2.585193      1.607661
  C       2.935483     -3.380168      2.505048
  C       3.426016     -2.824238      3.697321
  C       4.284197     -3.549786      4.523991
  C       4.668915     -4.848332      4.173221
  C       4.181823     -5.414253      2.994157
  C       3.319395     -4.684566      2.169978
  C       0.066217     -0.992064      1.962853
  C      -1.175661     -0.668475      2.514279
  C      -7.529153     -7.749835      4.741574
  C      -7.554754     -6.278931      4.308810
  C      -8.906971     -5.940495      3.615861
  C      -9.170313     -4.465415      3.562774
  C      -9.985347     -3.862220      4.533800
  C     -10.158346     -2.477903      4.577915
  C      -9.512009     -1.643256      3.656279
  C      -9.552189     -0.138765      3.824128
  C      -8.402865      0.281990      4.720193
  C      -8.497741      0.143726      6.113838
  C      -7.397108      0.401352      6.935670
  C      -6.182353      0.811498      6.374535
  C      -6.087401      0.980408      4.991427
  C      -7.188442      0.715420      4.172519
  C      -8.726383     -2.244283      2.659364
  C      -8.561561     -3.632228      2.609839
  C      -3.934614     -6.938109      7.104165
  C      -3.557900     -5.554518      6.564431
  C      -2.261962     -4.964839      7.189887
  C      -0.949264     -5.671090      6.954586
  C      -0.655504     -6.923267      7.518988
  C       0.555076     -7.563673      7.255270
  C       1.520600     -6.978467      6.423750
  C       2.841713     -7.664252      6.167311
  C       3.859616     -7.446487      7.272163
  C       4.518726     -8.533795      7.858322
  C       5.475138     -8.339149      8.858769
  C       5.785844     -7.048098      9.288242
  C       5.130852     -5.955103      8.712944
  C       4.174969     -6.153861      7.716630
  C       1.245251     -5.715173      5.886561
  C       0.037347     -5.072876      6.160269
  H      -5.496925     -1.235881      1.288662
  H      -3.758537     -0.859619      1.197507
  H      -4.828835      0.156219      2.174595
  H      -5.277673     -1.583680      3.759426
  H      -3.308075     -0.190721      4.125039
  H      -3.272786     -1.770418      4.931985
  H      -1.699372     -3.471723      4.340687
  H       0.502389     -4.056686      3.356499
  H       2.517704     -1.660146      1.284401
  H       1.827711     -3.166629      0.688687
  H       3.129385     -1.810361      3.977598
  H       4.658761     -3.100927      5.446035
  H       5.339575     -5.414765      4.821410
  H       4.476174     -6.426793      2.710821
  H       2.944222     -5.130895      1.245402
  H       0.570021     -0.273569      1.311522
  H      -1.627480      0.300899      2.290019
  H      -6.540004     -8.020316      5.138089
  H      -8.273200     -7.915791      5.532731
  H      -7.769939     -8.429906      3.912481
  H      -7.494200     -5.668694      5.222922
  H      -8.910054     -6.382784      2.608128
  H      -9.708703     -6.435525      4.183608
  H     -10.495406     -4.492294      5.266857
  H     -10.798996     -2.037996      5.345300
  H      -9.468476      0.358436      2.847561
  H     -10.510280      0.159257      4.274137
  H      -9.442667     -0.173549      6.560621
  H      -7.490722      0.293268      8.017794
  H      -5.322349      1.014763      7.014060
  H      -5.151552      1.322867      4.547105
  H      -7.102918      0.843173      3.091115
  H      -8.230390     -1.616594      1.914792
  H      -7.942615     -4.072737      1.826944
  H      -4.931457     -7.221525      6.738096
  H      -3.224219     -7.719727      6.802580
  H      -3.961754     -6.922356      8.203357
  H      -4.350814     -4.858902      6.875423
  H      -2.173351     -3.926416      6.834800
  H      -2.456750     -4.910892      8.274617
  H      -1.375258     -7.401772      8.185422
  H       0.761088     -8.535329      7.711307
  H       3.257184     -7.289400      5.217683
  H       2.683131     -8.746143      6.043568
  H       4.280512     -9.546712      7.524231
  H       5.977360     -9.200122      9.303800
  H       6.531679     -6.892935     10.069518
  H       5.364525     -4.941848      9.045580
  H       3.659210     -5.295723      7.281111
  H       1.987099     -5.224761      5.251030
  H      -0.143508     -4.078712      5.748587
  N      -5.770688     -3.578473      5.380446
  N      -6.965592     -2.738655      5.387397
  H      -7.276552     -2.429054      4.442544
  H      -6.833205     -1.892206      5.968003
  H      -7.772265     -3.256940      5.776189
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223419917281
  N      -4.364433     -3.193870      2.811723
  C      -3.673401     -3.552627      1.566087
  C      -3.007056     -4.908261      1.715068
  N      -3.925679     -5.829258      2.411805
  C      -5.004387     -6.304214      1.522091
  C      -6.171981     -6.794403      2.355463
  N      -6.395592     -5.894902      3.485501
  Mo     -4.990046     -4.612834      4.067153
  N      -3.592975     -5.517886      5.103183
  C      -2.610384     -6.358743      4.404031
  C      -3.219404     -6.917438      3.127530
  H      -2.278219     -7.194021      5.038450
  H      -1.699461     -5.779093      4.178056
  H      -3.964017     -7.682143      3.385730
  H      -2.452923     -7.382533      2.482321
  H      -7.063692     -6.865121      1.706694
  H      -5.975351     -7.821450      2.714246
  H      -5.316735     -5.446717      0.910236
  H      -4.643196     -7.094177      0.839504
  H      -2.888994     -2.817776      1.332271
  H      -4.374779     -3.545997      0.710550
  H      -2.112385     -4.793182      2.338641
  H      -2.698891     -5.321389      0.737876
  C      -4.627643     -0.890765      1.852037
  C      -4.405973     -1.746058      3.102171
  C      -3.192959     -1.261154      3.944987
  C      -1.839616     -1.545577      3.358497
  C      -1.191557     -2.750032      3.663366
  C       0.048799     -3.067885      3.115348
  C       0.696568     -2.182081      2.244707
  C       2.036997     -2.530477      1.628779
  C       2.947879     -3.341452      2.522401
  C       3.422251     -2.809163      3.731401
  C       4.267342     -3.551351      4.556043
  C       4.652576     -4.844632      4.188309
  C       4.180457     -5.388007      2.993014
  C       3.334332     -4.639627      2.168806
  C       0.061744     -0.966648      1.952713
  C      -1.185833     -0.653365      2.496925
  C      -7.524766     -7.737645      4.765983
  C      -7.550794     -6.271683      4.317067
  C      -8.900972     -5.943310      3.614363
  C      -9.175938     -4.470872      3.552834
  C     -10.010485     -3.871739      4.509102
  C     -10.194484     -2.488982      4.547907
  C      -9.539404     -1.650929      3.635381
  C      -9.590307     -0.146378      3.800806
  C      -8.447301      0.285543      4.699205
  C      -8.536544      0.131771      6.091494
  C      -7.440160      0.406067      6.913642
  C      -6.236840      0.850777      6.354514
  C      -6.148724      1.035704      4.973162
  C      -7.243745      0.750610      4.153771
  C      -8.734103     -2.248036      2.651856
  C      -8.559139     -3.635263      2.606935
  C      -3.938385     -6.907143      7.132761
  C      -3.546062     -5.533501      6.579870
  C      -2.237920     -4.954278      7.191786
  C      -0.934527     -5.680575      6.959550
  C      -0.648526     -6.924129      7.546889
  C       0.552825     -7.583127      7.285061
  C       1.516414     -7.026114      6.432246
  C       2.825762     -7.733377      6.172646
  C       3.863697     -7.505408      7.256673
  C       4.534075     -8.588756      7.837841
  C       5.510832     -8.387319      8.816954
  C       5.831228     -7.093185      9.229974
  C       5.165319     -6.004335      8.659519
  C       4.189132     -6.209959      7.684336
  C       1.249583     -5.770900      5.872855
  C       0.052199     -5.109434      6.145291
  H      -5.492016     -1.254070      1.277781
  H      -3.754222     -0.873600      1.186709
  H      -4.829043      0.146273      2.154161
  H      -5.276655     -1.579207      3.751366
  H      -3.314878     -0.178844      4.109623
  H      -3.271109     -1.752818      4.927010
  H      -1.679007     -3.442731      4.351857
  H       0.535155     -4.007431      3.385950
  H       2.542008     -1.596571      1.333663
  H       1.867146     -3.092401      0.694663
  H       3.123992     -1.800223      4.026386
  H       4.629804     -3.120483      5.491197
  H       5.313104     -5.423347      4.835787
  H       4.474277     -6.396812      2.696974
  H       2.971804     -5.067850      1.230968
  H       0.559827     -0.247406      1.297777
  H      -1.648406      0.308623      2.263116
  H      -6.537041     -8.002070      5.169826
  H      -8.271879     -7.896215      5.555833
  H      -7.760698     -8.427086      3.942787
  H      -7.496473     -5.651670      5.224128
  H      -8.894093     -6.387574      2.607703
  H      -9.704073     -6.442307      4.176596
  H     -10.525026     -4.503665      5.237383
  H     -10.847896     -2.051791      5.306049
  H      -9.505625      0.349740      2.823726
  H     -10.552532      0.145874      4.245612
  H      -9.472872     -0.211822      6.537157
  H      -7.528811      0.285027      7.994748
  H      -5.381066      1.068699      6.994854
  H      -5.221925      1.403657      4.530353
  H      -7.163923      0.890279      3.073466
  H      -8.227787     -1.618156      1.916450
  H      -7.924501     -4.072639      1.835110
  H      -4.942247     -7.178840      6.777352
  H      -3.242732     -7.701619      6.832198
  H      -3.956764     -6.882230      8.232003
  H      -4.328453     -4.825178      6.888538
  H      -2.137893     -3.922817      6.820375
  H      -2.425129     -4.880651      8.276564
  H      -1.366631     -7.381309      8.229356
  H       0.751830     -8.548312      7.757695
  H       3.232073     -7.384696      5.208883
  H       2.652743     -8.815636      6.075078
  H       4.288495     -9.604073      7.516692
  H       6.021089     -9.245317      9.258519
  H       6.592817     -6.932588      9.994733
  H       5.406348     -4.988617      8.979105
  H       3.665243     -5.354488      7.253174
  H       1.989841     -5.301754      5.220383
  H      -0.120707     -4.122042      5.715441
  N      -5.774641     -3.574339      5.385936
  N      -6.959203     -2.714128      5.376598
  H      -7.242927     -2.380755      4.430668
  H      -6.819062     -1.886305      5.981194
  H      -7.779965     -3.222957      5.746239
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223527396889
  N      -4.368708     -3.200004      2.811999
  C      -3.679607     -3.555599      1.564909
  C      -3.010206     -4.910100      1.711164
  N      -3.926541     -5.833277      2.408145
  C      -5.007376     -6.307110      1.520106
  C      -6.172855     -6.799184      2.356132
  N      -6.395570     -5.901123      3.488008
  Mo     -4.987668     -4.621284      4.068322
  N      -3.590441     -5.531391      5.100888
  C      -2.606646     -6.366998      4.396517
  C      -3.217006     -6.922743      3.118899
  H      -2.271583     -7.203956      5.027099
  H      -1.697475     -5.784414      4.171054
  H      -3.959694     -7.689723      3.375953
  H      -2.451095     -7.383997      2.470332
  H      -7.066268     -6.870650      1.709536
  H      -5.973872     -7.826089      2.713555
  H      -5.321501     -5.448786      0.910355
  H      -4.647529     -7.095862      0.835352
  H      -2.897558     -2.818616      1.329937
  H      -4.382761     -3.549929      0.710822
  H      -2.114402     -4.794916      2.332988
  H      -2.703436     -5.321530      0.732734
  C      -4.643070     -0.899243      1.849414
  C      -4.419586     -1.751988      3.101084
  C      -3.210271     -1.259615      3.945206
  C      -1.854357     -1.545043      3.363792
  C      -1.201485     -2.743946      3.680421
  C       0.040500     -3.062193      3.135397
  C       0.684415     -2.182918      2.255464
  C       2.024785     -2.532750      1.639414
  C       2.933980     -3.346671      2.531767
  C       3.420310     -2.811607      3.734826
  C       4.262539     -3.557040      4.559613
  C       4.633999     -4.856022      4.197424
  C       4.151576     -5.401487      3.007110
  C       3.307105     -4.650402      2.183432
  C       0.044749     -0.972835      1.951657
  C      -1.203244     -0.658528      2.494091
  C      -7.534913     -7.745756      4.757849
  C      -7.552723     -6.276869      4.318129
  C      -8.900307     -5.936773      3.617107
  C      -9.164178     -4.461999      3.559756
  C      -9.996760     -3.859116      4.515590
  C     -10.177140     -2.475726      4.552660
  C      -9.520147     -1.640795      3.638347
  C      -9.570808     -0.135458      3.796414
  C      -8.425133      0.301436      4.689207
  C      -8.510596      0.154778      6.082625
  C      -7.411493      0.431891      6.900428
  C      -6.208669      0.870968      6.335490
  C      -6.124158      1.048352      4.952963
  C      -7.222567      0.762496      4.138238
  C      -8.715220     -2.241628      2.656749
  C      -8.543808     -3.629351      2.613765
  C      -3.926997     -6.944481      7.116379
  C      -3.549513     -5.560917      6.578263
  C      -2.251815     -4.975703      7.204604
  C      -0.941785     -5.687108      6.969347
  C      -0.651027     -6.938684      7.536643
  C       0.555494     -7.585850      7.268865
  C       1.519741     -7.007631      6.430838
  C       2.834703     -7.701480      6.164246
  C       3.869881     -7.482054      7.252930
  C       4.556889     -8.568310      7.808912
  C       5.531722     -8.374789      8.791467
  C       5.833517     -7.085730      9.233645
  C       5.150667     -5.994242      8.688966
  C       4.176363     -6.192031      7.710139
  C       1.247655     -5.744285      5.892363
  C       0.044328     -5.095910      6.169315
  H      -5.504504     -1.267503      1.273750
  H      -3.768468     -0.878166      1.185811
  H      -4.850575      0.137111      2.150160
  H      -5.293187     -1.589753      3.747651
  H      -3.334970     -0.176652      4.103565
  H      -3.290652     -1.746207      4.929556
  H      -1.686507     -3.432157      4.375132
  H       0.530419     -3.997506      3.413711
  H       2.531482     -1.599137      1.346193
  H       1.853535     -3.092326      0.704166
  H       3.133187     -1.798198      4.025503
  H       4.634112     -3.123969      5.490181
  H       5.291925     -5.437134      4.845525
  H       4.434913     -6.414397      2.715188
  H       2.936409     -5.080813      1.249742
  H       0.539451     -0.258594      1.288665
  H      -1.669676      0.299203      2.250514
  H      -6.549215     -8.017129      5.162483
  H      -8.284717     -7.905911      5.544760
  H      -7.771920     -8.428950      3.930024
  H      -7.494884     -5.662862      5.229755
  H      -8.897542     -6.379315      2.609417
  H      -9.707047     -6.430343      4.179005
  H     -10.514844     -4.488930      5.243182
  H     -10.830932     -2.035782      5.308924
  H      -9.489547      0.355759      2.816491
  H     -10.531697      0.158814      4.242729
  H      -9.446035     -0.185495      6.532658
  H      -7.497243      0.316440      7.982424
  H      -5.350413      1.090059      6.972134
  H      -5.197832      1.411961      4.505498
  H      -7.145378      0.896648      3.056927
  H      -8.208591     -1.614300      1.919233
  H      -7.911251     -4.069579      1.841653
  H      -4.924289     -7.227158      6.751047
  H      -3.217519     -7.726826      6.814715
  H      -3.953928     -6.929183      8.215598
  H      -4.340880     -4.864371      6.890970
  H      -2.160241     -3.938043      6.848024
  H      -2.445715     -4.919988      8.289215
  H      -1.371493     -7.413395      8.205289
  H       0.757860     -8.558203      7.725122
  H       3.240006     -7.335730      5.206393
  H       2.669729     -8.783387      6.050575
  H       4.325708     -9.579697      7.465278
  H       6.054963     -9.235052      9.213097
  H       6.593473     -6.931327     10.001358
  H       5.376701     -4.982574      9.031659
  H       3.639249     -5.334763      7.299405
  H       1.988643     -5.258820      5.252398
  H      -0.133068     -4.102134      5.756286
  N      -5.761331     -3.582604      5.391954
  N      -6.949882     -2.730251      5.387694
  H      -7.270956     -2.445488      4.437501
  H      -6.794096     -1.870230      5.942212
  H      -7.751085     -3.224824      5.814221
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223545595040
  N      -4.380886     -3.209238      2.817392
  C      -3.687818     -3.562171      1.571925
  C      -3.015863     -4.914681      1.719563
  N      -3.931725     -5.840368      2.413690
  C      -5.011606     -6.314555      1.524585
  C      -6.177553     -6.808068      2.358732
  N      -6.402055     -5.911569      3.491558
  Mo     -4.994855     -4.632381      4.074126
  N      -3.595868     -5.541347      5.105285
  C      -2.610234     -6.373838      4.400442
  C      -3.220050     -6.929493      3.122629
  H      -2.273810     -7.211148      5.030103
  H      -1.702283     -5.789153      4.175831
  H      -3.961219     -7.698233      3.379041
  H      -2.453515     -7.388388      2.472966
  H      -7.069857     -6.878935      1.710774
  H      -5.978758     -7.835457      2.715109
  H      -5.326019     -5.455860      0.915546
  H      -4.650551     -7.102246      0.839282
  H      -2.906540     -2.823624      1.339347
  H      -4.388591     -3.557652      0.715809
  H      -2.122951     -4.797313      2.345158
  H      -2.704390     -5.324886      0.742065
  C      -4.657633     -0.907209      1.855997
  C      -4.435462     -1.761754      3.107033
  C      -3.229900     -1.269909      3.957200
  C      -1.871401     -1.545010      3.376921
  C      -1.214358     -2.744072      3.683970
  C       0.031242     -3.051037      3.140437
  C       0.675360     -2.159238      2.273399
  C       2.020588     -2.493621      1.658401
  C       2.923917     -3.332833      2.532890
  C       3.410842     -2.828593      3.748909
  C       4.250780     -3.596015      4.555719
  C       4.619820     -4.886255      4.161806
  C       4.136680     -5.401313      2.958323
  C       3.293500     -4.628780      2.153436
  C       0.031221     -0.948944      1.979619
  C      -1.220443     -0.646320      2.519525
  C      -7.558357     -7.751995      4.751780
  C      -7.565538     -6.282280      4.315022
  C      -8.906786     -5.931875      3.607435
  C      -9.158862     -4.454809      3.550889
  C      -9.994514     -3.846548      4.500389
  C     -10.165237     -2.461663      4.536920
  C      -9.496859     -1.631246      3.626836
  C      -9.537316     -0.125385      3.783596
  C      -8.388638      0.305173      4.675767
  C      -8.474585      0.158585      6.069250
  C      -7.372945      0.426543      6.886763
  C      -6.166445      0.855046      6.321290
  C      -6.081238      1.032520      4.938833
  C      -7.182719      0.757194      4.124541
  C      -8.689721     -2.237601      2.650508
  C      -8.526214     -3.626275      2.609474
  C      -3.926059     -6.955846      7.120161
  C      -3.553211     -5.571015      6.582186
  C      -2.256566     -4.981338      7.206188
  C      -0.945399     -5.691163      6.972967
  C      -0.651305     -6.938325      7.548015
  C       0.556503     -7.584311      7.283552
  C       1.518064     -7.010020      6.439975
  C       2.834124     -7.702732      6.177392
  C       3.871781     -7.470799      7.261107
  C       4.577529     -8.548506      7.810348
  C       5.556522     -8.343363      8.786278
  C       5.843748     -7.051025      9.228677
  C       5.142261     -5.968155      8.690725
  C       4.163850     -6.177560      7.718416
  C       1.242205     -5.751427      5.892349
  C       0.038092     -5.103472      6.166971
  H      -5.516637     -1.276217      1.277316
  H      -3.781498     -0.882827      1.194803
  H      -4.868614      0.128115      2.158050
  H      -5.311947     -1.602262      3.749972
  H      -3.359701     -0.188711      4.123309
  H      -3.310019     -1.763886      4.938008
  H      -1.700626     -3.443669      4.366751
  H       0.523471     -3.987709      3.409704
  H       2.529875     -1.552420      1.395523
  H       1.856203     -3.025360      0.705898
  H       3.126663     -1.821572      4.063836
  H       4.623145     -3.186662      5.496678
  H       5.276063     -5.484515      4.795884
  H       4.418382     -6.407190      2.641250
  H       2.922538     -5.035289      1.209230
  H       0.525326     -0.225432      1.326339
  H      -1.689696      0.312202      2.284846
  H      -6.576130     -8.030241      5.159988
  H      -8.312367     -7.908826      5.535412
  H      -7.796017     -8.432451      3.921917
  H      -7.508894     -5.669511      5.227318
  H      -8.902663     -6.373901      2.599657
  H      -9.720176     -6.419222      4.165228
  H     -10.522427     -4.473184      5.223584
  H     -10.821822     -2.017241      5.288075
  H      -9.452865      0.364187      2.803176
  H     -10.496213      0.175930      4.229668
  H      -9.412568     -0.174066      6.519664
  H      -7.459208      0.311681      7.968773
  H      -5.305928      1.066152      6.957542
  H      -5.151865      1.387569      4.490944
  H      -7.104447      0.889851      3.043178
  H      -8.174913     -1.613665      1.915716
  H      -7.892211     -4.070723      1.840967
  H      -4.922099     -7.242128      6.754224
  H      -3.213358     -7.735172      6.818382
  H      -3.953522     -6.941115      8.219361
  H      -4.346268     -4.876678      6.895633
  H      -2.166957     -3.944489      6.846786
  H      -2.450596     -4.923155      8.290670
  H      -1.369510     -7.409823      8.221154
  H       0.761852     -8.552723      7.746750
  H       3.236638     -7.345342      5.215218
  H       2.671837     -8.786138      6.073998
  H       4.357654     -9.562382      7.466705
  H       6.094269     -9.197105      9.202792
  H       6.606741     -6.887541      9.991437
  H       5.356561     -4.954106      9.033820
  H       3.612093     -5.326899      7.313216
  H       1.981243     -5.268819      5.248094
  H      -0.142528     -4.113136      5.746443
  N      -5.767507     -3.596855      5.400907
  N      -6.951920     -2.738677      5.393862
  H      -7.278236     -2.463927      4.442716
  H      -6.788698     -1.873396      5.938335
  H      -7.750813     -3.225634      5.831634
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223573631130
  N      -4.385037     -3.216320      2.810514
  C      -3.692952     -3.574142      1.566164
  C      -3.017202     -4.923947      1.720438
  N      -3.930931     -5.848801      2.418591
  C      -5.011020     -6.327986      1.532482
  C      -6.174415     -6.819258      2.371379
  N      -6.399338     -5.915943      3.498859
  Mo     -4.992675     -4.633753      4.076041
  N      -3.590417     -5.537365      5.108455
  C      -2.605265     -6.371905      4.404880
  C      -3.216719     -6.933931      3.130551
  H      -2.266745     -7.205996      5.037465
  H      -1.698248     -5.787441      4.175924
  H      -3.956259     -7.702738      3.391529
  H      -2.450655     -7.394529      2.481471
  H      -7.068476     -6.897109      1.726750
  H      -5.971642     -7.843518      2.734572
  H      -5.327727     -5.472190      0.920634
  H      -4.649632     -7.117865      0.849912
  H      -2.913939     -2.834961      1.327947
  H      -4.395054     -3.576626      0.711100
  H      -2.124756     -4.800723      2.345510
  H      -2.704456     -5.337768      0.744822
  C      -4.668260     -0.920472      1.836029
  C      -4.446114     -1.767545      3.092172
  C      -3.243346     -1.268389      3.942122
  C      -1.882769     -1.546083      3.367700
  C      -1.221761     -2.738995      3.689382
  C       0.026846     -3.046613      3.152543
  C       0.669224     -2.161996      2.277152
  C       2.019819     -2.494330      1.672348
  C       2.925928     -3.312261      2.563814
  C       3.411339     -2.780140      3.768518
  C       4.254128     -3.527020      4.591603
  C       4.628087     -4.824058      4.225282
  C       4.146430     -5.366797      3.033264
  C       3.299785     -4.615030      2.212355
  C       0.019985     -0.958402      1.966934
  C      -1.233814     -0.654779      2.500839
  C      -7.561409     -7.749836      4.763295
  C      -7.564748     -6.281585      4.321662
  C      -8.904177     -5.930765      3.610449
  C      -9.155893     -4.453686      3.553636
  C      -9.988954     -3.844625      4.504852
  C     -10.160612     -2.459760      4.539704
  C      -9.495048     -1.630352      3.626888
  C      -9.538993     -0.124419      3.779757
  C      -8.388501      0.312530      4.666320
  C      -8.466541      0.164283      6.060065
  C      -7.363255      0.440736      6.872364
  C      -6.163007      0.879251      6.301346
  C      -6.085860      1.058357      4.918602
  C      -7.189097      0.774663      4.109480
  C      -8.688729     -2.237409      2.650101
  C      -8.524756     -3.625920      2.610196
  C      -3.925770     -6.951554      7.122994
  C      -3.549330     -5.567245      6.585719
  C      -2.252482     -4.980390      7.212378
  C      -0.942122     -5.690003      6.974926
  C      -0.648048     -6.940024      7.543745
  C       0.556944     -7.587763      7.270799
  C       1.516051     -7.011828      6.425523
  C       2.828188     -7.707525      6.151269
  C       3.870941     -7.493313      7.233607
  C       4.575343     -8.580617      7.765518
  C       5.559196     -8.391787      8.739773
  C       5.852709     -7.106370      9.198071
  C       5.152516     -6.014159      8.677712
  C       4.169224     -6.207287      7.706892
  C       1.241521     -5.749181      5.886542
  C       0.039929     -5.099889      6.169096
  H      -5.525647     -1.294497      1.258162
  H      -3.791336     -0.897708      1.175853
  H      -4.882110      0.115900      2.132194
  H      -5.324956     -1.607835      3.732058
  H      -3.374534     -0.186402      4.101274
  H      -3.325944     -1.756471      4.925659
  H      -1.707189     -3.433305      4.378164
  H       0.522248     -3.978249      3.433149
  H       2.522229     -1.552503      1.398568
  H       1.864163     -3.040877      0.726778
  H       3.123766     -1.767424      4.061799
  H       4.625340     -3.096003      5.523361
  H       5.286618     -5.406230      4.871877
  H       4.432164     -6.378135      2.737569
  H       2.931009     -5.043186      1.276773
  H       0.512300     -0.240701      1.305932
  H      -1.706672      0.298908      2.254002
  H      -6.582337     -8.026799      5.179916
  H      -8.321418     -7.904244      5.541603
  H      -7.792592     -8.432950      3.933870
  H      -7.508450     -5.666510      5.232431
  H      -8.898538     -6.371656      2.602125
  H      -9.718219     -6.418618      4.166743
  H     -10.515072     -4.470615      5.229952
  H     -10.815722     -2.014492      5.291647
  H      -9.460400      0.362981      2.797732
  H     -10.497068      0.174977      4.228961
  H      -9.399757     -0.176113      6.514665
  H      -7.443330      0.324734      7.954760
  H      -5.301260      1.097217      6.933643
  H      -5.161749      1.421808      4.466508
  H      -7.117821      0.909303      3.027910
  H      -8.175543     -1.614106      1.913644
  H      -7.890903     -4.071001      1.841960
  H      -4.921247     -7.236425      6.754278
  H      -3.213544     -7.732047      6.823056
  H      -3.956167     -6.936897      8.222122
  H      -4.341456     -4.871521      6.898255
  H      -2.162262     -3.942139      6.857117
  H      -2.446584     -4.926829      8.297078
  H      -1.364412     -7.412783      8.217956
  H       0.761924     -8.558632      7.728960
  H       3.229032     -7.340784      5.191930
  H       2.660355     -8.788883      6.035685
  H       4.350573     -9.589110      7.409383
  H       6.095808     -9.252804      9.142555
  H       6.619513     -6.955602      9.959630
  H       5.371633     -5.005467      9.033327
  H       3.618794     -5.349371      7.315514
  H       1.979598     -5.265039      5.242175
  H      -0.140435     -4.107035      5.754271
  N      -5.761587     -3.595631      5.402586
  N      -6.948395     -2.739786      5.399175
  H      -7.293731     -2.488628      4.448345
  H      -6.776966     -1.860950      5.918345
  H      -7.735880     -3.219123      5.865164
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223598917859
  N      -4.382962     -3.219265      2.813663
  C      -3.688605     -3.577247      1.570576
  C      -3.009616     -4.925405      1.727601
  N      -3.922660     -5.852272      2.423906
  C      -5.000228     -6.333508      1.535888
  C      -6.164737     -6.825074      2.373107
  N      -6.395150     -5.918733      3.497261
  Mo     -4.989558     -4.637650      4.079186
  N      -3.588601     -5.540213      5.114054
  C      -2.600569     -6.373965      4.413097
  C      -3.208141     -6.936344      3.137051
  H      -2.262885     -7.207579      5.046636
  H      -1.693437     -5.788758      4.186575
  H      -3.946816     -7.706524      3.396198
  H      -2.439973     -7.395473      2.489481
  H      -7.057039     -6.907473      1.726660
  H      -5.960358     -7.847614      2.740151
  H      -5.316728     -5.478926      0.922288
  H      -4.636571     -7.123862      0.855016
  H      -2.910933     -2.836639      1.332432
  H      -4.389456     -3.582390      0.714523
  H      -2.119186     -4.798727      2.354981
  H      -2.692747     -5.338963      0.753181
  C      -4.666097     -0.925247      1.836391
  C      -4.445087     -1.770155      3.094134
  C      -3.243373     -1.268252      3.943883
  C      -1.882611     -1.546454      3.369986
  C      -1.217815     -2.735627      3.697299
  C       0.031542     -3.042249      3.161228
  C       0.670228     -2.160780      2.280225
  C       2.021760     -2.490872      1.675976
  C       2.922940     -3.320605      2.561084
  C       3.407311     -2.801510      3.771925
  C       4.244337     -3.559468      4.590694
  C       4.613323     -4.855003      4.214098
  C       4.132672     -5.384903      3.015865
  C       3.292152     -4.621756      2.199025
  C       0.016697     -0.961079      1.963445
  C      -1.237263     -0.658223      2.497108
  C      -7.568723     -7.749655      4.755601
  C      -7.566460     -6.281409      4.313791
  C      -8.901070     -5.927141      3.595107
  C      -9.153136     -4.449776      3.543512
  C      -9.993140     -3.845883      4.491764
  C     -10.167473     -2.461563      4.530878
  C      -9.497547     -1.627306      3.625569
  C      -9.546938     -0.121902      3.782392
  C      -8.397264      0.317733      4.668707
  C      -8.469165      0.157977      6.061506
  C      -7.365785      0.439158      6.872143
  C      -6.172073      0.894456      6.300401
  C      -6.101677      1.085247      4.918907
  C      -7.204534      0.796109      4.111415
  C      -8.682985     -2.228917      2.652235
  C      -8.516186     -3.617138      2.608091
  C      -3.925582     -6.953032      7.129663
  C      -3.550620     -5.568528      6.591902
  C      -2.256485     -4.979343      7.221512
  C      -0.944824     -5.686478      6.984993
  C      -0.649697     -6.936565      7.553011
  C       0.555569     -7.583407      7.278882
  C       1.513603     -7.006468      6.433070
  C       2.824888     -7.702156      6.155011
  C       3.872783     -7.487354      7.232345
  C       4.590528     -8.572917      7.749890
  C       5.580558     -8.383570      8.717719
  C       5.867153     -7.099362      9.183877
  C       5.153755     -6.008999      8.677905
  C       4.164213     -6.202639      7.713416
  C       1.238252     -5.743261      5.895651
  C       0.036497     -5.094869      6.179416
  H      -5.522900     -1.300516      1.258450
  H      -3.788686     -0.902584      1.176763
  H      -4.881070      0.111338      2.130820
  H      -5.325109     -1.609312      3.732162
  H      -3.375007     -0.185944      4.100236
  H      -3.326491     -1.753662      4.928579
  H      -1.699905     -3.427081      4.391185
  H       0.530374     -3.970469      3.447074
  H       2.527022     -1.547053      1.414450
  H       1.867411     -3.025966      0.723629
  H       3.123412     -1.790278      4.073629
  H       4.614591     -3.138568      5.527418
  H       5.266882     -5.446049      4.857712
  H       4.414100     -6.395030      2.712266
  H       2.923908     -5.040009      1.258780
  H       0.506033     -0.245827      1.297553
  H      -1.713546      0.292443      2.245157
  H      -6.592821     -8.028541      5.178454
  H      -8.333760     -7.902523      5.529231
  H      -7.796095     -8.432308      3.924797
  H      -7.513587     -5.666589      5.224978
  H      -8.888249     -6.362239      2.584358
  H      -9.719695     -6.417991      4.142054
  H     -10.522341     -4.475563      5.211406
  H     -10.828105     -2.020260      5.280335
  H      -9.470851      0.368393      2.801646
  H     -10.505878      0.172945      4.232810
  H      -9.397440     -0.195084      6.516621
  H      -7.440794      0.313902      7.953878
  H      -5.310406      1.116300      6.931464
  H      -5.183018      1.461991      4.466466
  H      -7.138667      0.940031      3.030666
  H      -8.164543     -1.601675      1.922902
  H      -7.875459     -4.058094      1.843175
  H      -4.919052     -7.240552      6.757649
  H      -3.210402     -7.732361      6.833674
  H      -3.960092     -6.937054      8.228654
  H      -4.344740     -4.873998      6.902045
  H      -2.167961     -3.940578      6.867347
  H      -2.452372     -4.927186      8.305916
  H      -1.365887     -7.410647      8.226641
  H       0.761134     -8.554763      7.735758
  H       3.222114     -7.336229      5.193781
  H       2.656772     -8.783572      6.040391
  H       4.371063     -9.580440      7.387702
  H       6.127362     -9.243278      9.109490
  H       6.638741     -6.948267      9.940549
  H       5.367350     -5.001301      9.039709
  H       3.604010     -5.346124      7.333012
  H       1.975939     -5.258139      5.251593
  H      -0.144652     -4.101689      5.765770
  N      -5.760960     -3.600797      5.405545
  N      -6.945220     -2.738926      5.396275
  H      -7.295494     -2.500738      4.443684
  H      -6.764132     -1.852882      5.899366
  H      -7.730016     -3.206341      5.877659
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223625828947
  N      -4.388112     -3.228875      2.815758
  C      -3.688968     -3.587716      1.575564
  C      -3.006474     -4.933353      1.737978
  N      -3.919019     -5.861582      2.433018
  C      -4.994428     -6.345831      1.544083
  C      -6.159955     -6.836418      2.380308
  N      -6.394133     -5.927114      3.501393
  Mo     -4.989741     -4.645785      4.085137
  N      -3.587292     -5.544202      5.122253
  C      -2.597824     -6.378320      4.423912
  C      -3.203469     -6.943448      3.148165
  H      -2.260400     -7.210762      5.059160
  H      -1.690803     -5.792976      4.197611
  H      -3.941062     -7.714469      3.407920
  H      -2.434079     -7.402298      2.501818
  H      -7.050930     -6.921763      1.732539
  H      -5.955172     -7.857632      2.750937
  H      -5.310744     -5.492968      0.928037
  H      -4.628837     -7.137325      0.865582
  H      -2.912557     -2.845661      1.337869
  H      -4.387170     -3.596891      0.717361
  H      -2.119316     -4.801840      2.369026
  H      -2.683817     -5.347958      0.765885
  C      -4.676279     -0.938015      1.831583
  C      -4.456314     -1.779003      3.092111
  C      -3.259145     -1.271590      3.944701
  C      -1.895884     -1.544601      3.374392
  C      -1.225933     -2.729787      3.704885
  C       0.026782     -3.030352      3.172770
  C       0.663481     -2.146532      2.293011
  C       2.019435     -2.467653      1.693273
  C       2.915794     -3.309393      2.571505
  C       3.403422     -2.802090      3.786018
  C       4.236301     -3.570797      4.598982
  C       4.597613     -4.865610      4.212861
  C       4.113510     -5.383895      3.010941
  C       3.277517     -4.609836      2.199756
  C       0.004069     -0.950915      1.972186
  C      -1.252982     -0.654282      2.501566
  C      -7.587258     -7.750509      4.751689
  C      -7.573714     -6.282618      4.309291
  C      -8.900122     -5.921099      3.579160
  C      -9.146447     -4.442539      3.528718
  C      -9.994881     -3.838537      4.469108
  C     -10.165863     -2.453835      4.509712
  C      -9.483948     -1.619255      3.613790
  C      -9.532720     -0.113894      3.771527
  C      -8.385281      0.326063      4.660679
  C      -8.457338      0.158728      6.052568
  C      -7.355704      0.440496      6.865372
  C      -6.163646      0.903993      6.296688
  C      -6.093437      1.102595      4.916321
  C      -7.194525      0.812765      4.106687
  C      -8.659556     -2.220713      2.648478
  C      -8.496088     -3.609395      2.602732
  C      -3.925718     -6.953729      7.139633
  C      -3.550447     -5.569956      6.600273
  C      -2.256795     -4.979609      7.229828
  C      -0.945444     -5.687664      6.994451
  C      -0.649271     -6.934773      7.568374
  C       0.554470     -7.584118      7.293292
  C       1.509320     -7.013080      6.439937
  C       2.817595     -7.712751      6.158604
  C       3.875065     -7.491747      7.225321
  C       4.612937     -8.571758      7.726044
  C       5.613934     -8.376449      8.681239
  C       5.891552     -7.091740      9.151563
  C       5.158092     -6.007056      8.662525
  C       4.157598     -6.206634      7.710526
  C       1.233418     -5.752260      5.897235
  C       0.033695     -5.100863      6.182715
  H      -5.530819     -1.316920      1.252692
  H      -3.797536     -0.914349      1.173810
  H      -4.895147      0.098600      2.123050
  H      -5.339731     -1.619377      3.725719
  H      -3.395441     -0.189768      4.100351
  H      -3.343091     -1.756928      4.929389
  H      -1.706255     -3.422995      4.398347
  H       0.529669     -3.955649      3.460972
  H       2.525584     -1.519578      1.449372
  H       1.871703     -2.987810      0.731642
  H       3.125674     -1.791451      4.095198
  H       4.609077     -3.159024      5.538709
  H       5.247724     -5.465278      4.851954
  H       4.389070     -6.393264      2.699646
  H       2.906870     -5.019045      1.256517
  H       0.491476     -0.233942      1.306705
  H      -1.733680      0.293473      2.247051
  H      -6.616882     -8.033909      5.184142
  H      -8.360426     -7.899196      5.518079
  H      -7.809879     -8.432674      3.919146
  H      -7.524622     -5.667404      5.220313
  H      -8.879888     -6.353537      2.567390
  H      -9.726082     -6.409799      4.116923
  H     -10.533451     -4.468534      5.181469
  H     -10.833722     -2.012340      5.252638
  H      -9.454320      0.376939      2.791208
  H     -10.492698      0.181130      4.219640
  H      -9.384266     -0.201110      6.505174
  H      -7.430636      0.309036      7.946372
  H      -5.303168      1.125843      6.929362
  H      -5.176185      1.485671      4.466298
  H      -7.128747      0.962369      3.026733
  H      -8.130437     -1.593037      1.927293
  H      -7.847242     -4.050233      1.844640
  H      -4.917900     -7.242493      6.765211
  H      -3.208970     -7.732790      6.846716
  H      -3.963185     -6.936142      8.238484
  H      -4.344904     -4.874979      6.908468
  H      -2.167934     -3.941366      6.874286
  H      -2.453445     -4.926046      8.314026
  H      -1.363360     -7.404482      8.247282
  H       0.760866     -8.553231      7.754552
  H       3.208690     -7.355351      5.191543
  H       2.647032     -8.794731      6.052971
  H       4.400296     -9.579638      7.360768
  H       6.176232     -9.231923      9.060137
  H       6.671592     -6.936054      9.898580
  H       5.364377     -4.999104      9.027854
  H       3.582122     -5.354474      7.343334
  H       1.969345     -5.271333      5.248160
  H      -0.148032     -4.109443      5.765160
  N      -5.761364     -3.610241      5.412038
  N      -6.944563     -2.745293      5.399022
  H      -7.312508     -2.536999      4.445748
  H      -6.752182     -1.843767      5.869348
  H      -7.718254     -3.196032      5.911913
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223645493536
  N      -4.404791     -3.256537      2.820598
  C      -3.698226     -3.617538      1.585076
  C      -3.008318     -4.957818      1.757448
  N      -3.918143     -5.888976      2.451983
  C      -4.989109     -6.381453      1.562337
  C      -6.156616     -6.868246      2.397194
  N      -6.399229     -5.950341      3.509643
  Mo     -4.996472     -4.669827      4.098068
  N      -3.589363     -5.558673      5.138840
  C      -2.596615     -6.392347      4.445315
  C      -3.198641     -6.964805      3.171399
  H      -2.257803     -7.221655      5.084005
  H      -1.690924     -5.805360      4.218196
  H      -3.932801     -7.738329      3.433616
  H      -2.426603     -7.422446      2.527279
  H      -7.044584     -6.960831      1.746568
  H      -5.951392     -7.885815      2.777685
  H      -5.305199     -5.533318      0.939761
  H      -4.619469     -7.176447      0.890165
  H      -2.924843     -2.872656      1.346550
  H      -4.392859     -3.635126      0.724075
  H      -2.126795     -4.816087      2.394184
  H      -2.675556     -5.374720      0.789728
  C      -4.700821     -0.971321      1.823754
  C      -4.482896     -1.805487      3.089134
  C      -3.293440     -1.289955      3.946926
  C      -1.925789     -1.552758      3.382439
  C      -1.247539     -2.732374      3.714789
  C       0.010938     -3.021184      3.188721
  C       0.644841     -2.130298      2.314666
  C       2.008401     -2.433456      1.721889
  C       2.899583     -3.293795      2.586543
  C       3.393217     -2.805858      3.806598
  C       4.223827     -3.590197      4.606984
  C       4.576668     -4.881562      4.202333
  C       4.086186     -5.380660      2.994900
  C       3.252780     -4.591024      2.196264
  C      -0.024065     -0.940355      1.990828
  C      -1.286508     -0.655994      2.513053
  C      -7.650014     -7.750417      4.736232
  C      -7.601922     -6.283966      4.292448
  C      -8.903167     -5.900249      3.528825
  C      -9.128541     -4.417831      3.482554
  C      -9.998731     -3.811070      4.400536
  C     -10.153621     -2.424710      4.448104
  C      -9.433982     -1.591235      3.581542
  C      -9.474517     -0.086451      3.746109
  C      -8.339414      0.344730      4.655308
  C      -8.428783      0.158746      6.043794
  C      -7.338573      0.432574      6.874305
  C      -6.140537      0.906411      6.327049
  C      -6.053164      1.123167      4.950449
  C      -7.143272      0.841485      4.123078
  C      -8.584270     -2.194513      2.639134
  C      -8.435885     -3.584878      2.586662
  C      -3.924279     -6.961756      7.160700
  C      -3.553865     -5.578341      6.617072
  C      -2.263579     -4.980413      7.246194
  C      -0.950270     -5.684858      7.012133
  C      -0.647733     -6.925815      7.595860
  C       0.555270     -7.575475      7.318419
  C       1.502063     -7.011441      6.451556
  C       2.807124     -7.713783      6.163855
  C       3.881338     -7.479655      7.210914
  C       4.657289     -8.547291      7.679761
  C       5.677353     -8.338910      8.611583
  C       5.936194     -7.053338      9.090366
  C       5.164679     -5.981211      8.633531
  C       4.145201     -6.193757      7.704585
  C       1.220652     -5.755641      5.900036
  C       0.022349     -5.102992      6.189120
  H      -5.551868     -1.356213      1.243745
  H      -3.820001     -0.946959      1.168940
  H      -4.925531      0.065537      2.109897
  H      -5.372523     -1.647757      3.714659
  H      -3.438010     -0.209309      4.103300
  H      -3.378459     -1.776851      4.930880
  H      -1.725328     -3.430863      4.404980
  H       0.519943     -3.943077      3.477310
  H       2.513899     -1.477727      1.508151
  H       1.872606     -2.927282      0.744769
  H       3.122690     -1.797750      4.129800
  H       4.601205     -3.193585      5.551286
  H       5.224577     -5.494151      4.831295
  H       4.355549     -6.386879      2.668544
  H       2.877691     -4.985183      1.248449
  H       0.460420     -0.218402      1.328555
  H      -1.774571      0.287514      2.256793
  H      -6.696554     -8.047569      5.196249
  H      -8.446523     -7.885954      5.481010
  H      -7.859388     -8.430907      3.898843
  H      -7.563602     -5.667435      5.202978
  H      -8.861768     -6.325670      2.514693
  H      -9.750200     -6.380692      4.040550
  H     -10.567005     -4.440424      5.089971
  H     -10.840106     -1.980917      5.172482
  H      -9.378076      0.408553      2.769422
  H     -10.439739      0.212486      4.180158
  H      -9.360369     -0.210098      6.479373
  H      -7.426699      0.286344      7.952414
  H      -5.288425      1.120999      6.973395
  H      -5.131118      1.513966      4.517118
  H      -7.064493      1.005343      3.046149
  H      -8.022253     -1.567045      1.943161
  H      -7.765617     -4.027345      1.848452
  H      -4.912690     -7.257108      6.781538
  H      -3.201315     -7.737702      6.874486
  H      -3.967717     -6.940205      8.259216
  H      -4.351598     -4.885324      6.920997
  H      -2.178306     -3.942501      6.888870
  H      -2.461986     -4.925989      8.330053
  H      -1.356114     -7.390027      8.284560
  H       0.766856     -8.539830      7.787282
  H       3.185892     -7.369587      5.186964
  H       2.635571     -8.797047      6.073022
  H       4.458863     -9.555787      7.308160
  H       6.269119     -9.184928      8.966071
  H       6.730978     -6.887627      9.819493
  H       5.355821     -4.972909      9.006092
  H       3.540939     -5.351243      7.362204
  H       1.951839     -5.279642      5.242180
  H      -0.164245     -4.115229      5.764862
  N      -5.767817     -3.640262      5.429037
  N      -6.943874     -2.762679      5.415901
  H      -7.343008     -2.598077      4.465806
  H      -6.727533     -1.841931      5.835244
  H      -7.699443     -3.182032      5.978320
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223650132299
  N      -4.404192     -3.251972      2.818828
  C      -3.702387     -3.612444      1.580302
  C      -3.016546     -4.955477      1.747213
  N      -3.926286     -5.884929      2.444064
  C      -4.999412     -6.375784      1.556162
  C      -6.166250     -6.862233      2.392035
  N      -6.405096     -5.946537      3.506934
  Mo     -5.001036     -4.665850      4.092756
  N      -3.592676     -5.555395      5.130697
  C      -2.602482     -6.390095      4.435414
  C      -3.207267     -6.961569      3.162582
  H      -2.263803     -7.220305      5.073133
  H      -1.696249     -5.804275      4.207088
  H      -3.942286     -7.733946      3.425911
  H      -2.436724     -7.420444      2.517532
  H      -7.055131     -6.951228      1.742075
  H      -5.962660     -7.881207      2.769573
  H      -5.315502     -5.526810      0.934643
  H      -4.631752     -7.170689      0.882808
  H      -2.927307     -2.869456      1.341493
  H      -4.399900     -3.625442      0.721589
  H      -2.131535     -4.818327      2.380022
  H      -2.689780     -5.371845      0.777271
  C      -4.692469     -0.962367      1.830269
  C      -4.474567     -1.801711      3.092237
  C      -3.280997     -1.293713      3.948823
  C      -1.915459     -1.558303      3.380119
  C      -1.244071     -2.744977      3.701814
  C       0.011242     -3.037665      3.171023
  C       0.649587     -2.143267      2.303424
  C       2.009023     -2.453386      1.705628
  C       2.906057     -3.301961      2.576485
  C       3.394133     -2.803999      3.794768
  C       4.231109     -3.577216      4.599365
  C       4.595987     -4.867117      4.200672
  C       4.111085     -5.376020      2.995143
  C       3.271071     -4.597775      2.192393
  C      -0.011476     -0.945966      1.991775
  C      -1.271630     -0.657964      2.518160
  C      -7.644108     -7.750497      4.740297
  C      -7.602475     -6.284038      4.295822
  C      -8.908979     -5.904209      3.539293
  C      -9.134999     -4.422060      3.490778
  C      -9.999104     -3.812739      4.413180
  C     -10.152565     -2.426089      4.458672
  C      -9.437377     -1.595068      3.586110
  C      -9.473581     -0.090197      3.750469
  C      -8.338989      0.336306      4.662541
  C      -8.436955      0.159990      6.051748
  C      -7.348407      0.428603      6.886000
  C      -6.143094      0.887201      6.341937
  C      -6.046252      1.093347      4.964288
  C      -7.135083      0.817362      4.133077
  C      -8.595158     -2.201005      2.638945
  C      -8.448656     -3.591482      2.588157
  C      -3.924644     -6.957606      7.153096
  C      -3.553811     -5.574571      6.608616
  C      -2.261843     -4.977304      7.234828
  C      -0.948369     -5.681316      6.999345
  C      -0.646312     -6.924378      7.578991
  C       0.558244     -7.571553      7.302884
  C       1.507494     -7.002743      6.441795
  C       2.815791     -7.701110      6.158565
  C       3.880081     -7.471051      7.216491
  C       4.637801     -8.543071      7.704399
  C       5.646691     -8.338088      8.649170
  C       5.912192     -7.051694      9.121795
  C       5.158645     -5.974982      8.645859
  C       4.150446     -6.184081      7.704082
  C       1.226050     -5.745656      5.893428
  C       0.025769     -5.095734      6.180763
  H      -5.545467     -1.343018      1.250358
  H      -3.812565     -0.939121      1.174220
  H      -4.912975      0.074411      2.120016
  H      -5.361252     -1.642833      3.721793
  H      -3.422219     -0.213275      4.109993
  H      -3.364554     -1.784345      4.931121
  H      -1.725623     -3.446189      4.386578
  H       0.514423     -3.965497      3.450741
  H       2.513258     -1.501059      1.474567
  H       1.867384     -2.961832      0.736921
  H       3.113934     -1.796964      4.113016
  H       4.604107     -3.172958      5.542194
  H       5.248962     -5.471320      4.832468
  H       4.389867     -6.381247      2.673576
  H       2.899594     -4.999513      1.246354
  H       0.476751     -0.221415      1.335149
  H      -1.753966      0.290789      2.270602
  H      -6.686769     -8.045344      5.193646
  H      -8.435149     -7.887545      5.490619
  H      -7.857954     -8.431558      3.904485
  H      -7.561151     -5.667140      5.206013
  H      -8.873566     -6.333049      2.526373
  H      -9.752011     -6.383729      4.058390
  H     -10.563806     -4.440207      5.107236
  H     -10.833874     -1.980498      5.186810
  H      -9.373337      0.404451      2.773976
  H     -10.438564      0.211838      4.182791
  H      -9.374400     -0.196570      6.484866
  H      -7.443646      0.290643      7.964595
  H      -5.292342      1.098133      6.991272
  H      -5.118188      1.472168      4.533311
  H      -7.049159      0.973837      3.055612
  H      -8.037837     -1.575430      1.937521
  H      -7.784907     -4.036124      1.845407
  H      -4.915393     -7.250378      6.778004
  H      -3.204769     -7.734913      6.862895
  H      -3.963067     -6.936633      8.251805
  H      -4.350472     -4.880906      6.913885
  H      -2.176908     -3.939320      6.877553
  H      -2.458415     -4.922637      8.319054
  H      -1.355975     -7.391776      8.264107
  H       0.769934     -8.537184      7.769067
  H       3.201306     -7.349559      5.187050
  H       2.646841     -8.784074      6.059592
  H       4.434175     -9.552189      7.337368
  H       6.224634     -9.187383      9.018304
  H       6.698388     -6.888641      9.860758
  H       5.355358     -4.965937      9.013442
  H       3.559882     -5.338193      7.346449
  H       1.958607     -5.266322      5.239463
  H      -0.160780     -4.106907      5.758957
  N      -5.773590     -3.638495      5.425036
  N      -6.945218     -2.756268      5.421399
  H      -7.317023     -2.540852      4.470880
  H      -6.737218     -1.861632      5.897245
  H      -7.721094     -3.200595      5.936936
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223658527349
  N      -4.393019     -3.242808      2.813205
  C      -3.691724     -3.604715      1.575073
  C      -3.009020     -4.949594      1.742028
  N      -3.921331     -5.876454      2.438965
  C      -4.995865     -6.364757      1.551320
  C      -6.162515     -6.851208      2.388632
  N      -6.398783     -5.936289      3.504869
  Mo     -4.993552     -4.655220      4.087222
  N      -3.588433     -5.548147      5.126819
  C      -2.599797     -6.385183      4.431477
  C      -3.205560     -6.955099      3.158095
  H      -2.262826     -7.215692      5.069545
  H      -1.692421     -5.801208      4.203049
  H      -3.943020     -7.725294      3.420808
  H      -2.435932     -7.416260      2.513636
  H      -7.052560     -6.939273      1.740077
  H      -5.958751     -7.870638      2.764764
  H      -5.311370     -5.515029      0.930497
  H      -4.629701     -7.159751      0.877265
  H      -2.915098     -2.863059      1.336859
  H      -4.388880     -3.616121      0.716023
  H      -2.122667     -4.815425      2.373746
  H      -2.684677     -5.366830      0.771660
  C      -4.680938     -0.956286      1.819228
  C      -4.465975     -1.792095      3.083920
  C      -3.274462     -1.279494      3.940755
  C      -1.908161     -1.546081      3.374781
  C      -1.235885     -2.730214      3.704187
  C       0.020160     -3.024855      3.176452
  C       0.657836     -2.135756      2.302772
  C       2.017947     -2.449581      1.708638
  C       2.912065     -3.294153      2.586402
  C       3.397568     -2.790433      3.803257
  C       4.227684     -3.562111      4.616208
  C       4.588416     -4.856312      4.227509
  C       4.106453     -5.370921      3.023201
  C       3.273034     -4.594086      2.212114
  C      -0.004123     -0.941232      1.983080
  C      -1.264681     -0.650803      2.507504
  C      -7.612448     -7.749274      4.750546
  C      -7.586146     -6.282495      4.305425
  C      -8.905018     -5.912591      3.565484
  C      -9.143150     -4.432441      3.515932
  C     -10.001221     -3.826155      4.446092
  C     -10.165893     -2.440761      4.487516
  C      -9.467182     -1.607455      3.603469
  C      -9.510944     -0.102327      3.763739
  C      -8.365532      0.333366      4.657663
  C      -8.440926      0.159348      6.048608
  C      -7.341882      0.438913      6.865507
  C      -6.148885      0.906361      6.302043
  C      -6.075089      1.110966      4.922700
  C      -7.173945      0.823711      4.108964
  C      -8.632496     -2.210775      2.648183
  C      -8.476387     -3.600368      2.600541
  C      -3.929481     -6.953194      7.146288
  C      -3.551780     -5.570750      6.604961
  C      -2.257285     -4.981290      7.234113
  C      -0.946237     -5.690159      6.998307
  C      -0.649115     -6.936043      7.574494
  C       0.553614     -7.586606      7.297661
  C       1.506763     -7.017573      6.440975
  C       2.813525     -7.718764      6.157088
  C       3.878725     -7.492131      7.215081
  C       4.635275     -8.566676      7.699382
  C       5.645134     -8.366037      8.644049
  C       5.912785     -7.081478      9.120453
  C       5.160316     -6.002356      8.648287
  C       4.151202     -6.207195      7.706531
  C       1.230306     -5.757638      5.896657
  C       0.031379     -5.105364      6.183285
  H      -5.530966     -1.340021      1.236958
  H      -3.798572     -0.932952      1.166327
  H      -4.904066      0.080815      2.105641
  H      -5.353857     -1.633361      3.711821
  H      -3.416531     -0.198462      4.096319
  H      -3.359490     -1.765505      4.925104
  H      -1.717016     -3.427077      4.393450
  H       0.524924     -3.949370      3.463725
  H       2.523122     -1.498946      1.472868
  H       1.876931     -2.964506      0.743184
  H       3.120131     -1.780235      4.114172
  H       4.598631     -3.153293      5.557932
  H       5.236269     -5.458734      4.866203
  H       4.381736     -6.379758      2.709857
  H       2.903796     -5.000439      1.267087
  H       0.484181     -0.220049      1.322832
  H      -1.747521      0.296148      2.254057
  H      -6.648088     -8.036710      5.193649
  H      -8.394478     -7.892278      5.509062
  H      -7.830052     -8.431794      3.916871
  H      -7.539145     -5.666202      5.215644
  H      -8.879818     -6.343597      2.553180
  H      -9.737676     -6.397294      4.096399
  H     -10.552710     -4.454976      5.149513
  H     -10.841493     -1.997664      5.222439
  H      -9.427593      0.390031      2.784546
  H     -10.471634      0.194755      4.208897
  H      -9.368802     -0.203318      6.496997
  H      -7.419573      0.302962      7.945761
  H      -5.290428      1.126737      6.937975
  H      -5.157397      1.497626      4.476826
  H      -7.106200      0.979589      3.030114
  H      -8.088434     -1.583957      1.937669
  H      -7.819102     -4.042793      1.850861
  H      -4.921657     -7.240835      6.770833
  H      -3.213565     -7.733584      6.855241
  H      -3.968100     -6.933799      8.245059
  H      -4.345417     -4.874160      6.911297
  H      -2.167596     -3.943044      6.878781
  H      -2.454087     -4.927731      8.318295
  H      -1.361705     -7.403705      8.256233
  H       0.761001     -8.554840      7.760310
  H       3.199384     -7.367395      5.185547
  H       2.642247     -8.801274      6.058149
  H       4.430257     -9.574406      7.329361
  H       6.222095     -9.217295      9.010166
  H       6.699671     -6.921744      9.859386
  H       5.358584     -4.994690      9.018794
  H       3.561411     -5.359531      7.352174
  H       1.965020     -5.278515      5.244922
  H      -0.150963     -4.114666      5.764439
  N      -5.763807     -3.621611      5.415444
  N      -6.943206     -2.750722      5.407161
  H      -7.327093     -2.558545      4.456205
  H      -6.737663     -1.842635      5.858605
  H      -7.708294     -3.188432      5.943474
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223680546660
  N      -4.399872     -3.255391      2.816823
  C      -3.696683     -3.618059      1.579907
  C      -3.011256     -4.961088      1.749991
  N      -3.922161     -5.889047      2.447263
  C      -4.994878     -6.380964      1.559436
  C      -6.162523     -6.865644      2.396064
  N      -6.402594     -5.946911      3.508448
  Mo     -4.997801     -4.666615      4.093107
  N      -3.591042     -5.555748      5.134440
  C      -2.600585     -6.392065      4.440964
  C      -3.204585     -6.965090      3.168229
  H      -2.262569     -7.221197      5.080270
  H      -1.694025     -5.806923      4.212259
  H      -3.940526     -7.736431      3.431879
  H      -2.433723     -7.425623      2.524762
  H      -7.051124     -6.956828      1.746019
  H      -5.958717     -7.883466      2.776514
  H      -5.310161     -5.533362      0.935628
  H      -4.627024     -7.177618      0.888242
  H      -2.921230     -2.875417      1.341051
  H      -4.393029     -3.632397      0.720244
  H      -2.126397     -4.823380      2.383039
  H      -2.684018     -5.379150      0.780937
  C      -4.690413     -0.970156      1.819598
  C      -4.475852     -1.804327      3.085461
  C      -3.286547     -1.289435      3.943765
  C      -1.919040     -1.552774      3.379091
  C      -1.244114     -2.735517      3.708001
  C       0.013494     -3.026208      3.181437
  C       0.650054     -2.134216      2.310005
  C       2.012198     -2.442053      1.717144
  C       2.905999     -3.291386      2.590436
  C       3.393592     -2.792949      3.808651
  C       4.224801     -3.568267      4.617064
  C       4.584421     -4.860922      4.222389
  C       4.100239     -5.370314      3.016755
  C       3.265925     -4.589824      2.210126
  C      -0.014899     -0.941196      1.990529
  C      -1.276908     -0.654880      2.513412
  C      -7.642557     -7.749252      4.743265
  C      -7.600360     -6.283092      4.297688
  C      -8.907655     -5.902742      3.542599
  C      -9.135179     -4.420746      3.494583
  C     -10.003814     -3.812356      4.413307
  C     -10.160346     -2.426107      4.457268
  C      -9.442919     -1.594038      3.587287
  C      -9.482236     -0.089133      3.750532
  C      -8.344052      0.341317      4.656154
  C      -8.430846      0.159300      6.045408
  C      -7.338511      0.433926      6.872844
  C      -6.140880      0.904380      6.321830
  C      -6.055862      1.117111      4.944401
  C      -7.148112      0.834697      4.120073
  C      -8.596009     -2.199032      2.643728
  C      -8.447593     -3.589470      2.593632
  C      -3.929240     -6.958140      7.156241
  C      -3.554853     -5.575631      6.612703
  C      -2.262356     -4.981889      7.241548
  C      -0.949782     -5.687374      7.005257
  C      -0.649194     -6.931938      7.582419
  C       0.554060     -7.580690      7.303739
  C       1.503829     -7.011409      6.443476
  C       2.810164     -7.711598      6.155931
  C       3.881335     -7.481010      7.207052
  C       4.652869     -8.551124      7.677407
  C       5.669515     -8.346540      8.613849
  C       5.929108     -7.062419      9.095936
  C       5.161769     -5.987797      8.637755
  C       4.145865     -6.196540      7.704117
  C       1.224073     -5.752478      5.898414
  C       0.024942     -5.101578      6.187535
  H      -5.539221     -1.355775      1.236815
  H      -3.807383     -0.946117      1.167681
  H      -4.915595      0.066851      2.104724
  H      -5.365660     -1.646301      3.710870
  H      -3.431175     -0.208799      4.099704
  H      -3.371593     -1.775978      4.927873
  H      -1.724092     -3.434403      4.396107
  H       0.520198     -3.949969      3.467909
  H       2.516439     -1.488892      1.489628
  H       1.874449     -2.949528      0.747293
  H       3.117276     -1.783859      4.124001
  H       4.597386     -3.163597      5.559903
  H       5.232865     -5.466517      4.857496
  H       4.374788     -6.377796      2.698545
  H       2.895161     -4.991966      1.263926
  H       0.472211     -0.218072      1.331504
  H      -1.762118      0.290923      2.260189
  H      -6.685816     -8.043073      5.198587
  H      -8.434962     -7.886179      5.492082
  H      -7.854499     -8.430858      3.907408
  H      -7.558087     -5.666231      5.207776
  H      -8.872965     -6.330836      2.529334
  H      -9.750198     -6.383074      4.061766
  H     -10.570026     -4.440245      5.105755
  H     -10.845088     -1.981356      5.182685
  H      -9.388161      0.405156      2.773261
  H     -10.446019      0.210348      4.187328
  H      -9.362358     -0.206151      6.483962
  H      -7.424904      0.291539      7.951614
  H      -5.287445      1.120491      6.965930
  H      -5.134494      1.506143      4.508228
  H      -7.071673      0.996818      3.042727
  H      -8.035993     -1.572945      1.945016
  H      -7.780335     -4.033377      1.853680
  H      -4.919909     -7.249279      6.779518
  H      -3.210396     -7.736925      6.867817
  H      -3.969702     -6.936824      8.254893
  H      -4.350429     -4.880494      6.917248
  H      -2.175599     -3.943407      6.886161
  H      -2.459448     -4.928998      8.325719
  H      -1.359583     -7.399967      8.266314
  H       0.764212     -8.548048      7.766990
  H       3.191067     -7.362864      5.181443
  H       2.639690     -8.794583      6.060449
  H       4.453942     -9.558494      7.303073
  H       6.258035     -9.194415      8.969287
  H       6.721245     -6.899681      9.828588
  H       5.353622     -4.980606      9.012922
  H       3.544853     -5.352330      7.360467
  H       1.956639     -5.273040      5.244527
  H      -0.160257     -4.111582      5.768067
  N      -5.768245     -3.636104      5.423260
  N      -6.942908     -2.757885      5.416395
  H      -7.334837     -2.575094      4.466578
  H      -6.727351     -1.845977      5.855117
  H      -7.704145     -3.185027      5.965987
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223688630938
  N      -4.402096     -3.261418      2.819837
  C      -3.698480     -3.624506      1.583260
  C      -3.013014     -4.967422      1.754058
  N      -3.923719     -5.895260      2.451723
  C      -4.995737     -6.388565      1.563836
  C      -6.164147     -6.872018      2.400072
  N      -6.405716     -5.951448      3.510634
  Mo     -5.000774     -4.671858      4.096295
  N      -3.593405     -5.559227      5.138824
  C      -2.602558     -6.395734      4.446238
  C      -3.205986     -6.970262      3.173968
  H      -2.264166     -7.224159      5.086266
  H      -1.696242     -5.810354      4.217098
  H      -3.941759     -7.741592      3.438137
  H      -2.434688     -7.431163      2.531265
  H      -7.051998     -6.964156      1.749162
  H      -5.960829     -7.889211      2.782450
  H      -5.310472     -5.542002      0.938341
  H      -4.627328     -7.186337      0.894253
  H      -2.922934     -2.881905      1.344552
  H      -4.394559     -3.639136      0.723391
  H      -2.128102     -4.829337      2.386947
  H      -2.685704     -5.385887      0.785200
  C      -4.692165     -0.976627      1.821461
  C      -4.479443     -1.810333      3.087921
  C      -3.291808     -1.294596      3.947925
  C      -1.923534     -1.555974      3.384222
  C      -1.248275     -2.739148      3.711121
  C       0.009837     -3.028082      3.184800
  C       0.646694     -2.133694      2.315949
  C       2.009247     -2.439495      1.723014
  C       2.903303     -3.290542      2.594391
  C       3.391222     -2.794669      3.813529
  C       4.223138     -3.571465      4.619794
  C       4.583134     -4.863051      4.221993
  C       4.098630     -5.369894      3.015417
  C       3.263614     -4.587955      2.210932
  C      -0.018493     -0.940230      1.998813
  C      -1.281117     -0.655778      2.521232
  C      -7.656923     -7.748276      4.741899
  C      -7.607912     -6.282768      4.295012
  C      -8.910349     -5.898300      3.533530
  C      -9.132400     -4.415457      3.484285
  C     -10.007645     -3.804395      4.394820
  C     -10.159716     -2.417646      4.437880
  C      -9.430858     -1.587625      3.575535
  C      -9.467145     -0.082696      3.739058
  C      -8.333335      0.345035      4.651385
  C      -8.427335      0.159896      6.039764
  C      -7.339247      0.432459      6.873402
  C      -6.138732      0.903963      6.329631
  C      -6.046562      1.119800      4.953147
  C      -7.134606      0.839356      4.122583
  C      -8.576689     -2.195083      2.640060
  C      -8.433014     -3.586104      2.590495
  C      -3.930645     -6.960106      7.161753
  C      -3.557061     -5.577796      6.617072
  C      -2.264828     -4.982889      7.245361
  C      -0.951729     -5.687074      7.008251
  C      -0.649788     -6.931624      7.584688
  C       0.553674     -7.579441      7.304715
  C       1.502252     -7.009243      6.443762
  C       2.808422     -7.708668      6.154166
  C       3.883576     -7.474915      7.200605
  C       4.666002     -8.541704      7.660497
  C       5.687238     -8.334405      8.591280
  C       5.940575     -7.050864      9.078247
  C       5.162318     -5.979655      8.630674
  C       4.141891     -6.191092      7.702555
  C       1.221191     -5.750215      5.899514
  C       0.021907     -5.100201      6.189978
  H      -5.539184     -1.363365      1.236836
  H      -3.807674     -0.951872      1.171549
  H      -4.918960      0.060203      2.105824
  H      -5.370670     -1.653026      3.711542
  H      -3.438065     -0.214246      4.104208
  H      -3.377155     -1.781667      4.931759
  H      -1.728420     -3.439710      4.397428
  H       0.516690     -3.952351      3.469419
  H       2.513161     -1.485635      1.497722
  H       1.872075     -2.944862      0.751969
  H       3.114692     -1.786345      4.131146
  H       4.595949     -3.168860      5.563426
  H       5.231996     -5.469929      4.855453
  H       4.373571     -6.376500      2.694759
  H       2.892688     -4.987939      1.263881
  H       0.468805     -0.215350      1.341862
  H      -1.766642      0.290304      2.269655
  H      -6.703659     -8.044065      5.203200
  H      -8.454182     -7.882202      5.486089
  H      -7.865720     -8.430124      3.905453
  H      -7.567588     -5.665017      5.204574
  H      -8.872245     -6.326469      2.520401
  H      -9.757027     -6.375685      4.048653
  H     -10.582633     -4.430519      5.081601
  H     -10.850014     -1.970842      5.156746
  H      -9.366385      0.411837      2.762566
  H     -10.432732      0.218737      4.170496
  H      -9.361206     -0.206361      6.472636
  H      -7.431212      0.287728      7.951406
  H      -5.288581      1.118471      6.978594
  H      -5.122978      1.509844      4.522616
  H      -7.052761      1.004081      3.046044
  H      -8.007059     -1.570623      1.947694
  H      -7.760039     -4.032113      1.857059
  H      -4.921108     -7.252111      6.785127
  H      -3.211299     -7.738731      6.874096
  H      -3.971214     -6.937789      8.260386
  H      -4.353030     -4.882874      6.921003
  H      -2.179128     -3.944273      6.890097
  H      -2.461523     -4.930400      8.329629
  H      -1.359358     -7.400401      8.268934
  H       0.764924     -8.546919      7.767217
  H       3.185914     -7.362121      5.177525
  H       2.638735     -8.792050      6.061744
  H       4.471886     -9.548614      7.282411
  H       6.284199     -9.179735      8.938612
  H       6.736257     -6.886036      9.806576
  H       5.349202     -4.973022      9.009824
  H       3.532716     -5.349522      7.366945
  H       1.952855     -5.270100      5.245124
  H      -0.164423     -4.110189      5.770963
  N      -5.771416     -3.643255      5.427341
  N      -6.943882     -2.761684      5.423775
  H      -7.341997     -2.582729      4.475527
  H      -6.722347     -1.848557      5.856827
  H      -7.701884     -3.183671      5.981607
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223700044141
  N      -4.399972     -3.262023      2.824473
  C      -3.697019     -3.624965      1.587479
  C      -3.014421     -4.969647      1.756585
  N      -3.926466     -5.896158      2.454208
  C      -4.998544     -6.388334      1.565782
  C      -6.168180     -6.870795      2.401038
  N      -6.409568     -5.950566      3.511890
  Mo     -5.003658     -4.672322      4.098315
  N      -3.597415     -5.560316      5.142290
  C      -2.607112     -6.397604      4.449816
  C      -3.210553     -6.971818      3.177363
  H      -2.269231     -7.226223      5.089859
  H      -1.700376     -5.812817      4.220675
  H      -3.947589     -7.742045      3.441217
  H      -2.439329     -7.433952      2.535440
  H      -7.055493     -6.961280      1.749108
  H      -5.966511     -7.888490      2.782870
  H      -5.311780     -5.541579      0.939775
  H      -4.630621     -7.186764      0.896670
  H      -2.919859     -2.883564      1.350218
  H      -4.392976     -3.636889      0.727496
  H      -2.128194     -4.834552      2.388230
  H      -2.689449     -5.387959      0.786871
  C      -4.685529     -0.975330      1.829303
  C      -4.475724     -1.811240      3.094787
  C      -3.288308     -1.297588      3.956384
  C      -1.920194     -1.559145      3.392419
  C      -1.247225     -2.744987      3.715013
  C       0.010079     -3.034548      3.187402
  C       0.648636     -2.138158      2.321550
  C       2.009939     -2.445619      1.726819
  C       2.905392     -3.294858      2.598717
  C       3.392182     -2.798148      3.817956
  C       4.225620     -3.573347      4.624152
  C       4.588287     -4.864139      4.226213
  C       4.105014     -5.371799      3.019486
  C       3.268420     -4.591484      2.215064
  C      -0.013898     -0.942126      2.009344
  C      -1.275904     -0.656974      2.533146
  C      -7.660287     -7.746198      4.745210
  C      -7.611837     -6.281291      4.296212
  C      -8.914542     -5.898174      3.534568
  C      -9.135201     -4.415279      3.481315
  C     -10.014967     -3.801015      4.385246
  C     -10.164940     -2.413945      4.424685
  C      -9.429278     -1.586691      3.565440
  C      -9.463428     -0.081481      3.726858
  C      -8.331631      0.345329      4.642068
  C      -8.429640      0.160803      6.030257
  C      -7.343605      0.432782      6.866750
  C      -6.141239      0.903134      6.326121
  C      -6.045080      1.118404      4.949805
  C      -7.131031      0.838415      4.116364
  C      -8.570921     -2.197348      2.635942
  C      -8.429548     -3.588747      2.589812
  C      -3.934919     -6.961038      7.165331
  C      -3.560967     -5.578834      6.620482
  C      -2.268410     -4.984553      7.248679
  C      -0.955043     -5.687655      7.009794
  C      -0.652965     -6.934212      7.581718
  C       0.550854     -7.580593      7.299837
  C       1.499737     -7.006868      6.441616
  C       2.806128     -7.704645      6.149722
  C       3.884755     -7.468573      7.192248
  C       4.679385     -8.532116      7.638708
  C       5.704760     -8.323315      8.564522
  C       5.950074     -7.041509      9.060133
  C       5.159573     -5.973699      8.626195
  C       4.135101     -6.186629      7.702844
  C       1.218413     -5.745921      5.901815
  C       0.018741     -5.097487      6.194006
  H      -5.530869     -1.361130      1.241647
  H      -3.799240     -0.949611      1.181840
  H      -4.912750      0.061063      2.114743
  H      -5.367352     -1.654445      3.717914
  H      -3.434332     -0.217339      4.113527
  H      -3.374152     -1.785489      4.939751
  H      -1.728738     -3.446934      4.398923
  H       0.515145     -3.960869      3.468531
  H       2.513714     -1.492655      1.497536
  H       1.870647     -2.954212      0.757748
  H       3.113534     -1.790387      4.135547
  H       4.597481     -3.170197      5.567937
  H       5.238119     -5.469841      4.859806
  H       4.382130     -6.377820      2.698833
  H       2.898498     -4.991839      1.267772
  H       0.474834     -0.215708      1.355171
  H      -1.759429      0.291086      2.285188
  H      -6.707104     -8.040383      5.207673
  H      -8.458144     -7.879610      5.488819
  H      -7.867859     -8.429253      3.909461
  H      -7.571710     -5.662199      5.204908
  H      -8.877273     -6.329029      2.522507
  H      -9.761206     -6.373702      4.051400
  H     -10.594939     -4.424658      5.070095
  H     -10.858754     -1.964686      5.138624
  H      -9.358922      0.411858      2.750164
  H     -10.429802      0.221837      4.155197
  H      -9.365047     -0.204471      6.460660
  H      -7.438662      0.288587      7.944564
  H      -5.292719      1.117272      6.977339
  H      -5.120069      1.507737      4.521716
  H      -7.046134      1.002717      3.039988
  H      -7.995975     -1.575280      1.945848
  H      -7.753386     -4.037436      1.861007
  H      -4.925760     -7.252584      6.789344
  H      -3.216149     -7.740087      6.877390
  H      -3.974816     -6.938483      8.263997
  H      -4.356680     -4.883677      6.924495
  H      -2.183224     -3.945406      6.894816
  H      -2.464305     -4.933646      8.333172
  H      -1.362846     -7.405889      8.263648
  H       0.762253     -8.549869      7.758484
  H       3.180401     -7.359086      5.171443
  H       2.637800     -8.788409      6.059363
  H       4.491494     -9.537681      7.253956
  H       6.311178     -9.166157      8.901359
  H       6.748942     -6.875519      9.784697
  H       5.340108     -4.968543      9.012276
  H       3.516807     -5.347708      7.377536
  H       1.949995     -5.263196      5.249234
  H      -0.167876     -4.106163      5.778167
  N      -5.774690     -3.644818      5.429138
  N      -6.946733     -2.762560      5.429287
  H      -7.351489     -2.587236      4.482928
  H      -6.720918     -1.847954      5.857027
  H      -7.700532     -3.180686      5.995613
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223709730786
  N      -4.396929     -3.263267      2.826054
  C      -3.696395     -3.627132      1.588071
  C      -3.018333     -4.974461      1.755193
  N      -3.932328     -5.897996      2.454378
  C      -5.005725     -6.388484      1.566615
  C      -6.176385     -6.868772      2.401953
  N      -6.415486     -5.948922      3.513576
  Mo     -5.007256     -4.671999      4.097788
  N      -3.601945     -5.560372      5.143330
  C      -2.613753     -6.400068      4.450652
  C      -3.218900     -6.974465      3.179019
  H      -2.276625     -7.228783      5.090996
  H      -1.706127     -5.817110      4.220213
  H      -3.957989     -7.742356      3.443944
  H      -2.448869     -7.439497      2.537755
  H      -7.063817     -6.956521      1.749728
  H      -5.977065     -7.887311      2.782722
  H      -5.317192     -5.541414      0.940103
  H      -4.639511     -7.188051      0.897882
  H      -2.917075     -2.887877      1.351043
  H      -4.393170     -3.635924      0.728731
  H      -2.129705     -4.843722      2.384285
  H      -2.697852     -5.393506      0.784304
  C      -4.677027     -0.975018      1.833089
  C      -4.470295     -1.812561      3.097951
  C      -3.282911     -1.300887      3.960900
  C      -1.915020     -1.562480      3.396596
  C      -1.245481     -2.751892      3.713732
  C       0.010953     -3.042410      3.185270
  C       0.652775     -2.143242      2.324441
  C       2.013517     -2.453172      1.730274
  C       2.909501     -3.296701      2.607523
  C       3.388240     -2.796295      3.828422
  C       4.220951     -3.566943      4.639726
  C       4.591133     -4.856667      4.245237
  C       4.116185     -5.367874      3.036664
  C       3.279983     -4.592269      2.227283
  C      -0.005771     -0.943650      2.018400
  C      -1.267575     -0.657674      2.542788
  C      -7.663278     -7.743174      4.751441
  C      -7.616531     -6.278829      4.300284
  C      -8.920957     -5.897509      3.540901
  C      -9.141152     -4.414741      3.482288
  C     -10.026972     -3.797031      4.377899
  C     -10.175184     -2.409579      4.412839
  C      -9.430724     -1.585359      3.558172
  C      -9.461910     -0.079802      3.717592
  C      -8.330696      0.345555      4.634175
  C      -8.430436      0.160588      6.022207
  C      -7.345133      0.431592      6.860040
  C      -6.141820      0.901317      6.320964
  C      -6.043986      1.117175      4.944848
  C      -7.129232      0.838348      4.110107
  C      -8.566677     -2.199527      2.636457
  C      -8.428086     -3.591231      2.593889
  C      -3.939830     -6.958983      7.167624
  C      -3.563739     -5.577903      6.621328
  C      -2.269291     -4.985606      7.247651
  C      -0.956530     -5.689652      7.007553
  C      -0.656206     -6.938662      7.574936
  C       0.547820     -7.584581      7.292585
  C       1.498729     -7.008017      6.438558
  C       2.805122     -7.705102      6.146077
  C       3.887531     -7.465209      7.184089
  C       4.700169     -8.523357      7.610936
  C       5.730557     -8.312121      8.530452
  C       5.962979     -7.033221      9.039766
  C       5.154471     -5.971101      8.625743
  C       4.125100     -6.186465      7.708313
  C       1.218912     -5.744846      5.903078
  C       0.019072     -5.097002      6.195624
  H      -5.520607     -1.359785      1.242271
  H      -3.788734     -0.948849      1.188325
  H      -4.904478      0.061119      2.119154
  H      -5.361920     -1.655677      3.720886
  H      -3.428838     -0.220762      4.119011
  H      -3.368966     -1.789782      4.943748
  H      -1.729282     -3.455680      4.394048
  H       0.513331     -3.971481      3.462096
  H       2.516671     -1.501613      1.494027
  H       1.873754     -2.969038      0.765104
  H       3.103216     -1.789478      4.143498
  H       4.586115     -3.161231      5.585054
  H       5.240037     -5.458849      4.883102
  H       4.399247     -6.373175      2.718820
  H       2.916078     -4.995406      1.278812
  H       0.485644     -0.214999      1.368763
  H      -1.748016      0.293192      2.299620
  H      -6.709107     -8.035665      5.212923
  H      -8.460091     -7.876102      5.496201
  H      -7.871415     -8.427575      3.916968
  H      -7.574966     -5.658240      5.207907
  H      -8.886541     -6.332473      2.530438
  H      -9.766709     -6.370511      4.061524
  H     -10.613112     -4.417893      5.060007
  H     -10.873796     -1.957630      5.120368
  H      -9.354675      0.412375      2.740620
  H     -10.428395      0.225794      4.144077
  H      -9.366623     -0.204136      6.451397
  H      -7.441536      0.287149      7.937709
  H      -5.293933      1.114736      6.973239
  H      -5.118233      1.506147      4.517956
  H      -7.043108      1.003197      3.033909
  H      -7.984690     -1.580095      1.949928
  H      -7.747335     -4.042796      1.871243
  H      -4.932279     -7.248337      6.794156
  H      -3.223716     -7.739944      6.878307
  H      -3.977068     -6.935701      8.266387
  H      -4.357759     -4.881030      6.925921
  H      -2.183242     -3.946581      6.893648
  H      -2.463547     -4.934348      8.332442
  H      -1.367579     -7.412761      8.253602
  H       0.757876     -8.555943      7.747406
  H       3.176555     -7.362801      5.165496
  H       2.637896     -8.789393      6.060062
  H       4.522311     -9.526664      7.215665
  H       6.350905     -9.150823      8.851896
  H       6.765674     -6.865308      9.759633
  H       5.324779     -4.968412      9.022721
  H       3.493442     -5.351869      7.398080
  H       1.951687     -5.259842      5.253476
  H      -0.166227     -4.104061      5.783143
  N      -5.777841     -3.644194      5.427422
  N      -6.950173     -2.762389      5.431768
  H      -7.364766     -2.594663      4.488187
  H      -6.719695     -1.844322      5.849990
  H      -7.696019     -3.175109      6.012268
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223713150082
  N      -4.395700     -3.260657      2.829230
  C      -3.696287     -3.624301      1.590614
  C      -3.018844     -4.972148      1.756609
  N      -3.933242     -5.895515      2.455638
  C      -5.006807     -6.385224      1.567623
  C      -6.177370     -6.865980      2.402817
  N      -6.416234     -5.946566      3.514781
  Mo     -5.007734     -4.670134      4.099541
  N      -3.603284     -5.559792      5.144951
  C      -2.615072     -6.399119      4.451676
  C      -3.220286     -6.972695      3.179760
  H      -2.277823     -7.228133      5.091539
  H      -1.707467     -5.816008      4.221480
  H      -3.959725     -7.740395      3.444257
  H      -2.450462     -7.437728      2.538280
  H      -7.064870     -6.953614      1.750675
  H      -5.977889     -7.884683      2.783124
  H      -5.318293     -5.537564      0.941901
  H      -4.640738     -7.184235      0.898157
  H      -2.916820     -2.885290      1.353274
  H      -4.393597     -3.632429      0.731700
  H      -2.129797     -4.842395      2.385305
  H      -2.699280     -5.390829      0.785272
  C      -4.672496     -0.971698      1.837644
  C      -4.466878     -1.810093      3.102119
  C      -3.278235     -1.300598      3.964730
  C      -1.910895     -1.563732      3.399764
  C      -1.242936     -2.754373      3.715608
  C       0.013088     -3.046047      3.186902
  C       0.656056     -2.147013      2.326767
  C       2.016255     -2.458573      1.732165
  C       2.912850     -3.299814      2.611031
  C       3.389690     -2.797508      3.831907
  C       4.222966     -3.566076      4.644612
  C       4.595567     -4.855598      4.251693
  C       4.122605     -5.368636      3.043135
  C       3.285990     -4.595033      2.232251
  C      -0.000997     -0.946334      2.021755
  C      -1.262378     -0.659117      2.546567
  C      -7.660227     -7.741770      4.754975
  C      -7.616165     -6.277649      4.302811
  C      -8.922237     -5.898942      3.545011
  C      -9.144026     -4.416497      3.484018
  C     -10.030767     -3.798085      4.378163
  C     -10.179984     -2.410656      4.410788
  C      -9.435909     -1.587325      3.554960
  C      -9.467783     -0.081569      3.712072
  C      -8.336350      0.345433      4.627567
  C      -8.435373      0.162642      6.015930
  C      -7.349677      0.435217      6.852774
  C      -6.146603      0.903996      6.312285
  C      -6.049503      1.117613      4.935768
  C      -7.135209      0.837530      4.102104
  C      -8.571326     -2.202335      2.634312
  C      -8.431682     -3.593938      2.594082
  C      -3.941564     -6.959411      7.168585
  C      -3.564950     -5.578250      6.622885
  C      -2.270261     -4.986640      7.249283
  C      -0.957613     -5.690577      7.008108
  C      -0.657376     -6.940564      7.573404
  C       0.546551     -7.586212      7.289879
  C       1.497551     -7.008371      6.436843
  C       2.803728     -7.705041      6.142740
  C       3.887936     -7.465327      7.179015
  C       4.706968     -8.522114      7.597168
  C       5.739382     -8.311365      8.514439
  C       5.967522     -7.034298      9.030393
  C       5.152719     -5.973685      8.625135
  C       4.121288     -6.188578      7.709810
  C       1.217849     -5.744224      5.903579
  C       0.018106     -5.096709      6.197178
  H      -5.517035     -1.354459      1.246881
  H      -3.784326     -0.946925      1.192608
  H      -4.897922      0.064755      2.124184
  H      -5.357797     -1.651830      3.725682
  H      -3.422477     -0.220346      4.123472
  H      -3.364625     -1.789941      4.947318
  H      -1.727473     -3.458123      4.395377
  H       0.514280     -3.975929      3.463148
  H       2.519167     -1.507588      1.493092
  H       1.875727     -2.976935      0.768463
  H       3.102690     -1.790949      4.145965
  H       4.586537     -3.158987      5.589959
  H       5.244599     -5.456143      4.890952
  H       4.407497     -6.373788      2.726512
  H       2.923514     -4.999698      1.283887
  H       0.491157     -0.217901      1.372433
  H      -1.741604      0.292566      2.304170
  H      -6.704838     -8.032807      5.214871
  H      -8.455484     -7.875373      5.501281
  H      -7.868945     -8.426949      3.921292
  H      -7.574374     -5.656318      5.209875
  H      -8.889033     -6.335481      2.535161
  H      -9.766622     -6.372150      4.067655
  H     -10.616558     -4.418200      5.061245
  H     -10.878848     -1.957980      5.117599
  H      -9.360831      0.409092      2.734306
  H     -10.434289      0.224434      4.138213
  H      -9.371285     -0.201486      6.446239
  H      -7.445534      0.292598      7.930737
  H      -5.298401      1.118504      6.963799
  H      -5.123912      1.505745      4.507764
  H      -7.049721      1.000592      3.025591
  H      -7.989616     -1.583626      1.946891
  H      -7.750475     -4.046240      1.872354
  H      -4.934364     -7.248072      6.795500
  H      -3.226088     -7.740667      6.878519
  H      -3.978279     -6.936748      8.267376
  H      -4.358686     -4.881243      6.928007
  H      -2.184308     -3.947407      6.895856
  H      -2.463967     -4.935964      8.334199
  H      -1.368689     -7.415779      8.251335
  H       0.756375     -8.558376      7.743099
  H       3.173793     -7.362523      5.161682
  H       2.636678     -8.789361      6.056751
  H       4.532424     -9.524001      7.196835
  H       6.364662     -9.149010      8.829024
  H       6.771765     -6.866763      9.748622
  H       5.319566     -4.972493      9.027341
  H       3.484885     -5.355089      7.406443
  H       1.950693     -5.258141      5.254871
  H      -0.166970     -4.103114      5.786215
  N      -5.779103     -3.642628      5.429034
  N      -6.952204     -2.761423      5.432902
  H      -7.367663     -2.595265      4.489416
  H      -6.721673     -1.842513      5.849195
  H      -7.696627     -3.173657      6.015366
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223716102285
  N      -4.395909     -3.259389      2.831062
  C      -3.697880     -3.623448      1.591797
  C      -3.020812     -4.971613      1.757117
  N      -3.935437     -5.894661      2.456491
  C      -5.009451     -6.383868      1.568700
  C      -6.179605     -6.864744      2.404314
  N      -6.417744     -5.945308      3.516326
  Mo     -5.008678     -4.669290      4.100843
  N      -3.604607     -5.559888      5.145606
  C      -2.616774     -6.399288      4.451778
  C      -3.222610     -6.972361      3.180026
  H      -2.279482     -7.228486      5.091386
  H      -1.709067     -5.816392      4.221444
  H      -3.962259     -7.739787      3.444740
  H      -2.453373     -7.437620      2.538037
  H      -7.067445     -6.952527      1.752681
  H      -5.979898     -7.883489      2.784506
  H      -5.321259     -5.535704      0.943798
  H      -4.643710     -7.182339      0.898444
  H      -2.918496     -2.884795      1.353208
  H      -4.396016     -3.631633      0.733531
  H      -2.131520     -4.842240      2.385522
  H      -2.701975     -5.390344      0.785587
  C      -4.670811     -0.969773      1.840136
  C      -4.465114     -1.808785      3.104186
  C      -3.275140     -1.301111      3.966091
  C      -1.908299     -1.565406      3.400489
  C      -1.241769     -2.757018      3.715385
  C       0.013953     -3.049787      3.186683
  C       0.658251     -2.150832      2.327580
  C       2.018376     -2.463867      1.733655
  C       2.915061     -3.301891      2.615554
  C       3.387661     -2.797112      3.837087
  C       4.220564     -3.562938      4.652789
  C       4.597105     -4.852087      4.262336
  C       4.128516     -5.367457      3.053089
  C       3.292279     -4.596601      2.239191
  C       0.002585     -0.949150      2.023263
  C      -1.258669     -0.660940      2.547912
  C      -7.660536     -7.740280      4.757882
  C      -7.617360     -6.276351      4.305106
  C      -8.923946     -5.898768      3.547728
  C      -9.146173     -4.416417      3.484797
  C     -10.034511     -3.797126      4.376655
  C     -10.183694     -2.409581      4.407528
  C      -9.438015     -1.587279      3.552183
  C      -9.469431     -0.081353      3.707647
  C      -8.338070      0.345956      4.623066
  C      -8.437231      0.163965      6.011512
  C      -7.351407      0.436453      6.848237
  C      -6.148032      0.904256      6.307506
  C      -6.050808      1.117074      4.930875
  C      -7.136665      0.837194      4.097373
  C      -8.571906     -2.203281      2.633609
  C      -8.432385     -3.594842      2.594981
  C      -3.942512     -6.959751      7.169008
  C      -3.565537     -5.578675      6.623455
  C      -2.270463     -4.987291      7.249272
  C      -0.957937     -5.691464      7.007757
  C      -0.657908     -6.941894      7.572206
  C       0.546007     -7.587521      7.288410
  C       1.497175     -7.009335      6.435807
  C       2.803081     -7.705953      6.140893
  C       3.889216     -7.465388      7.175043
  C       4.717885     -8.519264      7.581727
  C       5.752689     -8.307856      8.496021
  C       5.973690     -7.033010      9.020711
  C       5.149390     -5.975507      8.627002
  C       4.115519     -6.191073      7.714447
  C       1.217746     -5.744709      5.903572
  C       0.018138     -5.097121      6.197579
  H      -5.517080     -1.350450      1.250492
  H      -3.783562     -0.946459      1.193802
  H      -4.893935      0.067040      2.127280
  H      -5.355063     -1.648922      3.728745
  H      -3.417802     -0.220790      4.125847
  H      -3.361659     -1.791272      4.948275
  H      -1.726987     -3.460732      4.394671
  H       0.513912     -3.980469      3.462485
  H       2.520876     -1.513397      1.491617
  H       1.878087     -2.985298      0.771608
  H       3.097471     -1.790988      4.149577
  H       4.580581     -3.154095      5.598739
  H       5.245492     -5.450492      4.904225
  H       4.416427     -6.372309      2.738260
  H       2.932902     -5.003380      1.290553
  H       0.495620     -0.220869      1.374445
  H      -1.736816      0.291420      2.306015
  H      -6.704402     -8.031265      5.216275
  H      -8.454470     -7.873829      5.505624
  H      -7.870545     -8.425844      3.924823
  H      -7.575282     -5.654440      5.211678
  H      -8.891418     -6.336637      2.538416
  H      -9.767947     -6.371562      4.071371
  H     -10.621465     -4.416449      5.059442
  H     -10.883487     -1.955972      5.112813
  H      -9.361663      0.408110      2.729358
  H     -10.435988      0.225778      4.132838
  H      -9.373269     -0.199572      6.442050
  H      -7.447377      0.294531      7.926280
  H      -5.299756      1.118639      6.958963
  H      -5.124885      1.504213      4.502684
  H      -7.051177      0.999586      3.020765
  H      -7.988756     -1.585311      1.946742
  H      -7.749849     -4.048017      1.875093
  H      -4.935870     -7.247622      6.796782
  H      -3.227911     -7.741371      6.877775
  H      -3.978126     -6.937713      8.267841
  H      -4.358935     -4.881458      6.929125
  H      -2.184526     -3.948205      6.895406
  H      -2.463603     -4.936059      8.334264
  H      -1.369208     -7.417589      8.249788
  H       0.755435     -8.560018      7.741102
  H       3.171950     -7.364253      5.159042
  H       2.636162     -8.790378      6.055808
  H       4.548862     -9.519416      7.174725
  H       6.385435     -9.143234      8.801571
  H       6.779763     -6.864975      9.736769
  H       5.310496     -4.976144      9.036039
  H       3.471967     -5.359875      7.420063
  H       1.950922     -5.258101      5.255636
  H      -0.166410     -4.103087      5.787521
  N      -5.780637     -3.641643      5.430239
  N      -6.954387     -2.760681      5.432795
  H      -7.369738     -2.595715      4.489134
  H      -6.724209     -1.841154      5.847948
  H      -7.697703     -3.173128      6.016292
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223718816181
  N      -4.396807     -3.259369      2.833071
  C      -3.699725     -3.623908      1.593416
  C      -3.022744     -4.972145      1.758419
  N      -3.937544     -5.895179      2.457795
  C      -5.011835     -6.384046      1.570091
  C      -6.181597     -6.864901      2.406162
  N      -6.419425     -5.944922      3.517748
  Mo     -5.009676     -4.669713      4.102627
  N      -3.606072     -5.561588      5.146498
  C      -2.618358     -6.400849      4.452314
  C      -3.224576     -6.973349      3.180549
  H      -2.281091     -7.230233      5.091697
  H      -1.710584     -5.818013      4.222132
  H      -3.964179     -7.740801      3.445303
  H      -2.455770     -7.438453      2.537954
  H      -7.069711     -6.953351      1.755020
  H      -5.981546     -7.883441      2.786807
  H      -5.324025     -5.535514      0.945866
  H      -4.646240     -7.182019      0.899199
  H      -2.920521     -2.885489      1.353590
  H      -4.398521     -3.632444      0.735653
  H      -2.133633     -4.842674      2.387055
  H      -2.703867     -5.390896      0.786942
  C      -4.669801     -0.969301      1.842320
  C      -4.464707     -1.808781      3.106120
  C      -3.274281     -1.302798      3.968349
  C      -1.907479     -1.567311      3.402822
  C      -1.242038     -2.759732      3.716600
  C       0.013659     -3.052994      3.188125
  C       0.659222     -2.153524      2.330649
  C       2.019418     -2.467286      1.737346
  C       2.915931     -3.303803      2.620894
  C       3.385640     -2.798251      3.843262
  C       4.218256     -3.562845      4.660440
  C       4.597554     -4.851431      4.270693
  C       4.131971     -5.367444      3.060583
  C       3.295926     -4.597879      2.245246
  C       0.004651     -0.950902      2.027391
  C      -1.256751     -0.662382      2.551498
  C      -7.663618     -7.738892      4.759219
  C      -7.619691     -6.275136      4.306139
  C      -8.925686     -5.897330      3.547983
  C      -9.147317     -4.414901      3.483654
  C     -10.036977     -3.794577      4.373370
  C     -10.185501     -2.406866      4.402929
  C      -9.437616     -1.585655      3.548580
  C      -9.468110     -0.079571      3.702702
  C      -8.337004      0.347719      4.618457
  C      -8.436768      0.166272      6.006922
  C      -7.351183      0.438728      6.843971
  C      -6.147407      0.905887      6.303520
  C      -6.049592      1.118169      4.926849
  C      -7.135241      0.838398      4.093051
  C      -8.570043     -2.202757      2.632054
  C      -8.431381     -3.594368      2.594494
  C      -3.943556     -6.961875      7.169645
  C      -3.566676     -5.580706      6.624342
  C      -2.271568     -4.989051      7.249862
  C      -0.959006     -5.693219      7.008334
  C      -0.658711     -6.943484      7.573003
  C       0.545314     -7.589001      7.289256
  C       1.496193     -7.011041      6.436185
  C       2.801895     -7.707523      6.140733
  C       3.890803     -7.464109      7.171397
  C       4.732153     -8.513150      7.564646
  C       5.770350     -8.299068      8.474317
  C       5.982192     -7.026333      9.008046
  C       5.145358     -5.973866      8.627857
  C       4.108048     -6.192106      7.719696
  C       1.216497     -5.746562      5.903785
  C       0.016970     -5.098919      6.197999
  H      -5.517427     -1.348146      1.253432
  H      -3.783194     -0.947295      1.195091
  H      -4.890971      0.067823      2.129898
  H      -5.354346     -1.647671      3.730865
  H      -3.415913     -0.222583      4.129789
  H      -3.361331     -1.794496      4.949736
  H      -1.727979     -3.463922      4.394873
  H       0.512491     -3.984533      3.463070
  H       2.521792     -1.517056      1.494013
  H       1.879453     -2.990100      0.776025
  H       3.093405     -1.792629      4.155471
  H       4.575781     -3.153549      5.607142
  H       5.245464     -5.448871      4.913941
  H       4.422026     -6.371794      2.746089
  H       2.938791     -5.005396      1.296070
  H       0.498603     -0.222284      1.379655
  H      -1.734127      0.290540      2.310291
  H      -6.707471     -8.030671      5.217097
  H      -8.457109     -7.871909      5.507536
  H      -7.874580     -8.424531      3.926443
  H      -7.577646     -5.652921      5.212463
  H      -8.893148     -6.336046      2.539029
  H      -9.770176     -6.369346      4.071557
  H     -10.625533     -4.413092      5.055505
  H     -10.886271     -1.952240      5.106590
  H      -9.359213      0.408826      2.723996
  H     -10.434751      0.228865      4.126752
  H      -9.373054     -0.196843      6.437293
  H      -7.447626      0.297290      7.922033
  H      -5.299326      1.120154      6.955267
  H      -5.123282      1.504659      4.498889
  H      -7.049405      1.000349      3.016411
  H      -7.985051     -1.585520      1.946119
  H      -7.747641     -4.048540      1.876407
  H      -4.937159     -7.249437      6.797823
  H      -3.229292     -7.743509      6.877601
  H      -3.978554     -6.940454      8.268501
  H      -4.360071     -4.883597      6.930343
  H      -2.185822     -3.950124      6.895482
  H      -2.464507     -4.937248      8.334857
  H      -1.369692     -7.419200      8.250897
  H       0.754740     -8.561312      7.742339
  H       3.168792     -7.368102      5.157286
  H       2.635444     -8.792234      6.058209
  H       4.570202     -9.511649      7.150756
  H       6.412926     -9.130708      8.769366
  H       6.790882     -6.856269      9.720666
  H       5.299104     -4.976268      9.043971
  H       3.455055     -5.364675      7.435760
  H       1.949686     -5.259958      5.255874
  H      -0.167440     -4.104845      5.788021
  N      -5.781953     -3.641663      5.432083
  N      -6.956213     -2.760712      5.432423
  H      -7.371865     -2.598435      4.488443
  H      -6.726356     -1.840033      5.845192
  H      -7.698373     -3.172715      6.017510
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223720719677
  N      -4.397744     -3.260386      2.834432
  C      -3.701184     -3.625213      1.594563
  C      -3.024415     -4.973540      1.759314
  N      -3.939313     -5.896607      2.458539
  C      -5.013835     -6.385130      1.570898
  C      -6.183460     -6.865715      2.407263
  N      -6.421179     -5.945223      3.518474
  Mo     -5.010678     -4.670985      4.103834
  N      -3.607366     -5.563974      5.146854
  C      -2.619738     -6.403137      4.452511
  C      -3.226208     -6.975127      3.180637
  H      -2.282628     -7.232730      5.091708
  H      -1.711870     -5.820375      4.222564
  H      -3.965720     -7.742689      3.445313
  H      -2.457637     -7.439973      2.537578
  H      -7.071695     -6.954558      1.756349
  H      -5.983359     -7.884084      2.788347
  H      -5.326105     -5.536419      0.946946
  H      -4.648455     -7.182965      0.899741
  H      -2.921934     -2.887024      1.354196
  H      -4.400346     -3.633720      0.737075
  H      -2.135441     -4.844103      2.388159
  H      -2.705392     -5.392226      0.787869
  C      -4.669484     -0.969917      1.843958
  C      -4.465087     -1.809829      3.107544
  C      -3.274798     -1.304765      3.970402
  C      -1.907935     -1.569125      3.404980
  C      -1.243226     -2.762194      3.717758
  C       0.012459     -3.055646      3.189373
  C       0.658875     -2.155577      2.333199
  C       2.019101     -2.469794      1.740319
  C       2.915552     -3.305324      2.624932
  C       3.383320     -2.799382      3.847901
  C       4.215751     -3.563195      4.665997
  C       4.596969     -4.851318      4.276575
  C       4.133457     -5.367632      3.065811
  C       3.297435     -4.598930      2.249614
  C       0.005072     -0.952272      2.030987
  C      -1.256436     -0.663660      2.554805
  C      -7.667800     -7.738061      4.759175
  C      -7.622330     -6.274401      4.306063
  C      -8.927284     -5.895477      3.546819
  C      -9.147556     -4.412845      3.482046
  C     -10.037777     -3.791579      4.370501
  C     -10.185027     -2.403694      4.399658
  C      -9.435273     -1.583336      3.546180
  C      -9.464576     -0.077161      3.699832
  C      -8.333444      0.349612      4.615835
  C      -8.433367      0.167621      6.004219
  C      -7.347849      0.439647      6.841490
  C      -6.144008      0.907010      6.301369
  C      -6.046022      1.119840      4.924801
  C      -7.131594      0.840434      4.090753
  C      -8.567072     -2.201384      2.630851
  C      -8.429628     -3.593116      2.593722
  C      -3.944671     -6.964980      7.169554
  C      -3.568101     -5.583526      6.624766
  C      -2.273236     -4.991610      7.250528
  C      -0.960444     -5.695350      7.008998
  C      -0.659681     -6.945500      7.573641
  C       0.544686     -7.590484      7.290013
  C       1.495275     -7.012221      6.436829
  C       2.801163     -7.708044      6.141241
  C       3.892139     -7.461347      7.169013
  C       4.743891     -8.505797      7.552131
  C       5.784590     -8.288583      8.458099
  C       5.988584     -7.017291      8.998399
  C       5.141422     -5.969542      8.628402
  C       4.101598     -6.190897      7.723788
  C       1.215014     -5.747909      5.904347
  C       0.015307     -5.100675      6.198677
  H      -5.517521     -1.347926      1.255115
  H      -3.783016     -0.948324      1.196559
  H      -4.889871      0.067280      2.131876
  H      -5.354865     -1.648330      3.732015
  H      -3.416119     -0.224686      4.133051
  H      -3.362197     -1.797586      4.951206
  H      -1.729674     -3.466806      4.395236
  H       0.510558     -3.987810      3.463491
  H       2.521461     -1.519833      1.495880
  H       1.879281     -2.993752      0.779599
  H       3.089651     -1.794136      4.159989
  H       4.571556     -3.153696      5.613264
  H       5.244631     -5.448188      4.920591
  H       4.425013     -6.371587      2.751417
  H       2.941814     -5.006798      1.300021
  H       0.499746     -0.223196      1.384322
  H      -1.733258      0.289734      2.314376
  H      -6.712101     -8.030816      5.217365
  H      -8.461591     -7.870350      5.507303
  H      -7.879188     -8.423556      3.926375
  H      -7.580373     -5.652179      5.212394
  H      -8.894421     -6.334430      2.537975
  H      -9.772672     -6.366614      4.069755
  H     -10.627795     -4.409439      5.051959
  H     -10.886333     -1.948283      5.102279
  H      -9.355006      0.410823      2.720990
  H     -10.431106      0.232223      4.123441
  H      -9.369709     -0.195634      6.434358
  H      -7.444405      0.297754      7.919482
  H      -5.295995      1.120940      6.953311
  H      -5.119636      1.506474      4.497125
  H      -7.045666      1.002821      3.014189
  H      -7.980634     -1.584726      1.945638
  H      -7.745431     -4.048147      1.876613
  H      -4.938293     -7.252472      6.797730
  H      -3.230358     -7.746398      6.877020
  H      -3.979479     -6.944132      8.268421
  H      -4.361727     -4.886744      6.930903
  H      -2.187775     -3.952608      6.896295
  H      -2.466331     -4.939967      8.335499
  H      -1.370461     -7.421574      8.251498
  H       0.754431     -8.562675      7.743198
  H       3.166320     -7.370704      5.156383
  H       2.635626     -8.793100      6.061192
  H       4.587984     -9.503170      7.133230
  H       6.435276     -9.116669      8.745262
  H       6.799212     -6.844865      9.708242
  H       5.288880     -4.973180      9.049714
  H       3.440713     -5.367094      7.447719
  H       1.948093     -5.261069      5.256488
  H      -0.169373     -4.106618      5.788815
  N      -5.782799     -3.642462      5.433431
  N      -6.956674     -2.760740      5.432038
  H      -7.370980     -2.598391      4.487521
  H      -6.726975     -1.840209      5.845199
  H      -7.699679     -3.172754      6.016061
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223723472873
  N      -4.399374     -3.263679      2.837857
  C      -3.703308     -3.628846      1.597830
  C      -3.027151     -4.977418      1.762224
  N      -3.942432     -5.900637      2.460743
  C      -5.017261     -6.388332      1.572991
  C      -6.186932     -6.868196      2.409673
  N      -6.424826     -5.946524      3.519971
  Mo     -5.012759     -4.674605      4.106825
  N      -3.610079     -5.569795      5.148436
  C      -2.622586     -6.408893      4.453977
  C      -3.229313     -6.979876      3.181725
  H      -2.285884     -7.238862      5.092887
  H      -1.714510     -5.826277      4.224555
  H      -3.968750     -7.747638      3.445984
  H      -2.460983     -7.444196      2.537996
  H      -7.075237     -6.957847      1.758981
  H      -5.986830     -7.886144      2.791866
  H      -5.329296     -5.539374      0.949256
  H      -4.652297     -7.186187      0.901647
  H      -2.923720     -2.891095      1.357158
  H      -4.402774     -3.636937      0.740558
  H      -2.138502     -4.848285      2.391615
  H      -2.707618     -5.395808      0.790824
  C      -4.668215     -0.972574      1.847698
  C      -4.466669     -1.813207      3.111177
  C      -3.277932     -1.309283      3.976653
  C      -1.910395     -1.572471      3.412344
  C      -1.246847     -2.766811      3.722818
  C       0.009165     -3.059848      3.195031
  C       0.657322     -2.157839      2.342185
  C       2.017860     -2.472144      1.750295
  C       2.913868     -3.307196      2.635964
  C       3.378247     -2.802174      3.860625
  C       4.210143     -3.565778      4.679458
  C       4.594500     -4.852675      4.289045
  C       4.134584     -5.367958      3.076478
  C       3.298791     -4.599626      2.259656
  C       0.004815     -0.953243      2.042553
  C      -1.257252     -0.665209      2.565412
  C      -7.677072     -7.736823      4.758748
  C      -7.627985     -6.273346      4.305580
  C      -8.930728     -5.891625      3.544182
  C      -9.147719     -4.408521      3.478508
  C     -10.039152     -3.785015      4.364119
  C     -10.183707     -2.396789      4.392125
  C      -9.429919     -1.578369      3.540396
  C      -9.457234     -0.071981      3.692558
  C      -8.325344      0.355021      4.607560
  C      -8.423272      0.171256      5.995866
  C      -7.337294      0.444475      6.832149
  C      -6.135065      0.914915      6.291155
  C      -6.039092      1.129489      4.914742
  C      -7.125094      0.848798      4.081633
  C      -8.560309     -2.198626      2.627866
  C      -8.425543     -3.590649      2.591868
  C      -3.947809     -6.972342      7.170186
  C      -3.571544     -5.590350      6.626521
  C      -2.277139     -4.998369      7.253168
  C      -0.964002     -5.701334      7.011389
  C      -0.662267     -6.951282      7.575865
  C       0.542670     -7.595283      7.292131
  C       1.492569     -7.016374      6.438646
  C       2.798699     -7.710891      6.142394
  C       3.895273     -7.455955      7.162392
  C       4.770760     -8.489271      7.521835
  C       5.818010     -8.264409      8.418144
  C       6.004923     -6.996578      8.972779
  C       5.134151     -5.960249      8.626641
  C       4.087783     -6.189200      7.731337
  C       1.211100     -5.752358      5.906048
  C       0.011098     -5.105964      6.200797
  H      -5.515489     -1.349822      1.257269
  H      -3.780765     -0.951030      1.201676
  H      -4.888453      0.064540      2.135907
  H      -5.357758     -1.651717      3.733814
  H      -3.419697     -0.229603      4.141488
  H      -3.366477     -1.804279      4.956261
  H      -1.734446     -3.472786      4.398058
  H       0.506088     -3.993202      3.467141
  H       2.520406     -1.522449      1.505185
  H       1.878584     -2.997054      0.789998
  H       3.082236     -1.797879      4.173622
  H       4.562911     -3.157196      5.628267
  H       5.241566     -5.449475      4.933702
  H       4.428609     -6.370908      2.761096
  H       2.945881     -5.006789      1.308740
  H       0.500967     -0.222700      1.398685
  H      -1.733180      0.289109      2.326894
  H      -6.722769     -8.031272      5.218752
  H      -8.472430     -7.867617      5.505459
  H      -7.888210     -8.422026      3.925635
  H      -7.586238     -5.651253      5.212050
  H      -8.897419     -6.330979      2.535510
  H      -9.778012     -6.360690      4.065936
  H     -10.632384     -4.401306      5.044204
  H     -10.886277     -1.939631      5.092350
  H      -9.347716      0.414890      2.713153
  H     -10.423284      0.238817      4.116256
  H      -9.358452     -0.194189      6.426714
  H      -7.432309      0.301259      7.910110
  H      -5.286738      1.129818      6.942367
  H      -5.114008      1.518585      4.486454
  H      -7.040852      1.012670      3.005166
  H      -7.970764     -1.583378      1.944075
  H      -7.740396     -4.047626      1.876918
  H      -4.941333     -7.259734      6.798025
  H      -3.233284     -7.753405      6.877191
  H      -3.982703     -6.952358      8.269065
  H      -4.365547     -4.894074      6.932762
  H      -2.192014     -3.959061      6.899753
  H      -2.470678     -4.947635      8.338097
  H      -1.372623     -7.428011      8.253720
  H       0.753160     -8.567316      7.745290
  H       3.159017     -7.379257      5.153706
  H       2.635238     -8.796786      6.069275
  H       4.628040     -9.483966      7.091988
  H       6.487200     -9.083882      8.686889
  H       6.820632     -6.818373      9.675330
  H       5.267927     -4.966868      9.059395
  H       3.408786     -5.374253      7.473714
  H       1.943791     -5.265151      5.258026
  H      -0.174325     -4.112011      5.791079
  N      -5.784361     -3.645121      5.436614
  N      -6.957237     -2.761752      5.431955
  H      -7.370750     -2.601479      4.486725
  H      -6.726908     -1.840580      5.843272
  H      -7.701048     -3.171760      6.016398
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223739938234
  N      -4.405481     -3.277949      2.853551
  C      -3.711090     -3.643544      1.612831
  C      -3.038245     -4.993666      1.774944
  N      -3.955671     -5.917289      2.470037
  C      -5.031986     -6.400370      1.581458
  C      -6.202450     -6.877375      2.418604
  N      -6.440460     -5.952367      3.526468
  Mo     -5.021856     -4.690467      4.119753
  N      -3.621924     -5.594990      5.155813
  C      -2.635488     -6.434063      4.460351
  C      -3.243492     -7.000148      3.186339
  H      -2.300770     -7.266046      5.097616
  H      -1.726309     -5.852408      4.233123
  H      -3.983337     -7.768200      3.448457
  H      -2.476268     -7.462727      2.540032
  H      -7.090912     -6.968547      1.768394
  H      -6.003201     -7.894323      2.803863
  H      -5.342191     -5.549810      0.958990
  H      -4.669257     -7.198255      0.908985
  H      -2.929598     -2.907698      1.372272
  H      -4.411282     -3.648681      0.756050
  H      -2.150604     -4.867111      2.406364
  H      -2.717208     -5.410338      0.803298
  C      -4.662590     -0.984139      1.865434
  C      -4.473016     -1.827826      3.128421
  C      -3.290984     -1.327832      4.004595
  C      -1.920620     -1.586224      3.445020
  C      -1.261686     -2.785771      3.745674
  C      -0.004035     -3.076451      3.220834
  C       0.651324     -2.166208      2.382154
  C       2.013565     -2.480170      1.794842
  C       2.907555     -3.313499      2.684805
  C       3.356985     -2.812814      3.916860
  C       4.186671     -3.575537      4.738746
  C       4.584767     -4.856876      4.343872
  C       4.140574     -5.367444      3.123493
  C       3.305897     -4.600584      2.304001
  C       0.003830     -0.956587      2.093146
  C      -1.260717     -0.671334      2.611928
  C      -7.713958     -7.733283      4.757220
  C      -7.650897     -6.270252      4.304826
  C      -8.945584     -5.877054      3.536368
  C      -9.148912     -4.392049      3.466845
  C     -10.044555     -3.758845      4.341093
  C     -10.178019     -2.369243      4.363743
  C      -9.408778     -1.559279      3.517874
  C      -9.428440     -0.051938      3.662544
  C      -8.290879      0.378135      4.569209
  C      -8.374506      0.185608      5.957331
  C      -7.284170      0.466106      6.785518
  C      -6.092195      0.953070      6.236686
  C      -6.010641      1.176274      4.860851
  C      -7.100860      0.888033      4.035647
  C      -8.534437     -2.189168      2.616474
  C      -8.410475     -3.582296      2.585960
  C      -3.961713     -7.005162      7.172695
  C      -3.586423     -5.620733      6.634481
  C      -2.293794     -5.029332      7.265270
  C      -0.979193     -5.728698      7.021481
  C      -0.673278     -6.978636      7.583333
  C       0.534161     -7.617885      7.298238
  C       1.481234     -7.034731      6.444636
  C       2.788821     -7.722712      6.145035
  C       3.907481     -7.433453      7.132293
  C       4.875157     -8.413890      7.391090
  C       5.947779     -8.156243      8.246864
  C       6.068369     -6.908505      8.862927
  C       5.106028     -5.926322      8.618172
  C       4.034269     -6.187769      7.761946
  C       1.194594     -5.771157      5.913509
  C      -0.006791     -5.129000      6.210812
  H      -5.505596     -1.358837      1.267337
  H      -3.770272     -0.962013      1.226261
  H      -4.883443      0.052356      2.154846
  H      -5.369618     -1.666779      3.743242
  H      -3.435312     -0.249744      4.177175
  H      -3.384106     -1.830698      4.979765
  H      -1.754115     -3.497611      4.411220
  H       0.488505     -4.014404      3.484605
  H       2.516696     -1.531218      1.548014
  H       1.877271     -3.008315      0.835831
  H       3.050470     -1.812857      4.233801
  H       4.526293     -3.171142      5.694157
  H       5.229314     -5.453390      4.991202
  H       4.445407     -6.365914      2.803941
  H       2.964742     -5.004418      1.347367
  H       0.505877     -0.219864      1.461017
  H      -1.733053      0.286747      2.381504
  H      -6.765121     -8.034279      5.224201
  H      -8.515546     -7.858689      5.498128
  H      -7.923836     -8.416854      3.922426
  H      -7.609344     -5.649201      5.212146
  H      -8.911850     -6.318320      2.528476
  H      -9.799920     -6.337262      4.054584
  H     -10.650294     -4.368210      5.016364
  H     -10.884971     -1.904556      5.054565
  H      -9.322729      0.429586      2.680055
  H     -10.391435      0.264166      4.089383
  H      -9.302118     -0.191780      6.394368
  H      -7.368190      0.316445      7.863554
  H      -5.240676      1.173887      6.881721
  H      -5.093781      1.578345      4.426786
  H      -7.028368      1.059395      2.959509
  H      -7.932982     -1.580283      1.937454
  H      -7.722139     -4.047515      1.879483
  H      -4.954820     -7.291937      6.798963
  H      -3.246321     -7.784659      6.877567
  H      -3.997129     -6.989152      8.271618
  H      -4.381770     -4.926501      6.941649
  H      -2.210098     -3.988353      6.916478
  H      -2.488916     -4.983693      8.350122
  H      -1.381923     -7.459212      8.260304
  H       0.748039     -8.589950      7.749677
  H       3.128627     -7.414278      5.141221
  H       2.635317     -8.811750      6.100409
  H       4.783813     -9.393160      6.914296
  H       6.688912     -8.934741      8.437196
  H       6.903888     -6.705490      9.534779
  H       5.186742     -4.949995      9.100069
  H       3.284735     -5.414880      7.582941
  H       1.925670     -5.281087      5.265818
  H      -0.195535     -4.134918      5.803231
  N      -5.791312     -3.657939      5.450531
  N      -6.958746     -2.766622      5.433379
  H      -7.368457     -2.613135      4.485373
  H      -6.724628     -1.843391      5.837795
  H      -7.706673     -3.167334      6.019193
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223732015525
  N      -4.411053     -3.293136      2.868830
  C      -3.717859     -3.658591      1.627525
  C      -3.048864     -5.010540      1.786921
  N      -3.968814     -5.934633      2.477867
  C      -5.046764     -6.412044      1.588140
  C      -6.218393     -6.886054      2.425334
  N      -6.456097     -5.958432      3.531469
  Mo     -5.030689     -4.707372      4.131819
  N      -3.633845     -5.622224      5.161874
  C      -2.648765     -6.461392      4.465206
  C      -3.258124     -7.021710      3.189047
  H      -2.316486     -7.295814      5.100480
  H      -1.738233     -5.880969      4.240496
  H      -3.998681     -7.789942      3.448451
  H      -2.491986     -7.482422      2.540097
  H      -7.107020     -6.977699      1.775466
  H      -6.020557     -7.902370      2.812920
  H      -5.354512     -5.559492      0.967193
  H      -4.686705     -7.209967      0.914307
  H      -2.934030     -2.924755      1.388149
  H      -4.418350     -3.659859      0.770916
  H      -2.162279     -4.887285      2.420554
  H      -2.726184     -5.425035      0.814862
  C      -4.656364     -0.996351      1.883589
  C      -4.479345     -1.843421      3.145823
  C      -3.304839     -1.347135      4.033457
  C      -1.931412     -1.600430      3.479139
  C      -1.277186     -2.805305      3.769429
  C      -0.017868     -3.093489      3.247594
  C       0.644841     -2.174777      2.423773
  C       2.008732     -2.488253      1.840906
  C       2.900518     -3.321144      2.734162
  C       3.335971     -2.826120      3.973543
  C       4.163884     -3.588861      4.797202
  C       4.575064     -4.864279      4.396646
  C       4.145356     -5.368956      3.168660
  C       3.311451     -4.602658      2.347721
  C       0.002545     -0.960037      2.146155
  C      -1.264541     -0.677672      2.660754
  C      -7.750181     -7.730597      4.753556
  C      -7.673192     -6.267791      4.302973
  C      -8.960203     -5.862384      3.528664
  C      -9.149622     -4.375533      3.456706
  C     -10.046249     -3.732865      4.322911
  C     -10.168360     -2.342002      4.341344
  C      -9.386738     -1.540260      3.499048
  C      -9.398684     -0.032075      3.636611
  C      -8.253555      0.401545      4.532170
  C      -8.319263      0.199598      5.919991
  C      -7.223180      0.488386      6.737698
  C      -6.043681      0.993582      6.178734
  C      -5.980100      1.226000      4.803627
  C      -7.075929      0.929226      3.988676
  C      -8.510951     -2.179522      2.605671
  C      -8.397926     -3.573662      2.579686
  C      -3.976114     -7.040969      7.173283
  C      -3.602025     -5.653822      6.641127
  C      -2.311581     -5.063084      7.276922
  C      -0.995286     -5.758399      7.031297
  C      -0.684835     -7.008133      7.590677
  C       0.525638     -7.641898      7.304931
  C       1.470030     -7.053894      6.451840
  C       2.780081     -7.733965      6.150406
  C       3.918464     -7.407875      7.103971
  C       4.968600     -8.323697      7.259903
  C       6.063218     -8.029334      8.074164
  C       6.123968     -6.809662      8.752845
  C       5.079973     -5.893424      8.611576
  C       3.986102     -6.191128      7.795369
  C       1.177713     -5.791049      5.921780
  C      -0.025609     -5.153910      6.220865
  H      -5.493911     -1.369113      1.276705
  H      -3.758467     -0.972686      1.252407
  H      -4.879094      0.039175      2.174392
  H      -5.381930     -1.683537      3.752112
  H      -3.452460     -0.270770      4.213576
  H      -3.402751     -1.857754      5.004115
  H      -1.774695     -3.523154      4.424708
  H       0.470276     -4.036109      3.502415
  H       2.512858     -1.540047      1.593224
  H       1.875207     -3.018731      0.882721
  H       3.019527     -1.830699      4.295185
  H       4.491325     -3.189601      5.759040
  H       5.217672     -5.461177      5.045433
  H       4.460454     -6.362698      2.844104
  H       2.981258     -5.002089      1.385381
  H       0.510639     -0.216976      1.526415
  H      -1.733144      0.284274      2.438995
  H      -6.806949     -8.038185      5.227487
  H      -8.558119     -7.851010      5.488322
  H      -7.958538     -8.412007      3.916606
  H      -7.631298     -5.648565      5.211675
  H      -8.926785     -6.304722      2.521178
  H      -9.821122     -6.313953      4.043655
  H     -10.662216     -4.335454      4.995005
  H     -10.877239     -1.870101      5.025301
  H      -9.299535      0.444410      2.650958
  H     -10.357659      0.288819      4.069051
  H      -9.237702     -0.190894      6.364995
  H      -7.293480      0.331840      7.815781
  H      -5.187883      1.221160      6.815706
  H      -5.073198      1.642332      4.362022
  H      -7.017928      1.108615      2.912976
  H      -7.900211     -1.576869      1.929453
  H      -7.709007     -4.046807      1.879085
  H      -4.968363     -7.327589      6.797189
  H      -3.259177     -7.818468      6.876581
  H      -4.012934     -7.029001      8.272211
  H      -4.398983     -4.961933      6.949144
  H      -2.229354     -4.020204      6.933537
  H      -2.508823     -5.023408      8.361607
  H      -1.391873     -7.492795      8.266463
  H       0.743419     -8.613770      7.754854
  H       3.099573     -7.450252      5.132296
  H       2.638687     -8.825617      6.135650
  H       4.923874     -9.281494      6.735136
  H       6.868839     -8.757625      8.184247
  H       6.976916     -6.578823      9.393050
  H       5.112980     -4.940617      9.143546
  H       3.173599     -5.469370      7.696494
  H       1.907319     -5.297696      5.274917
  H      -0.218105     -4.159816      5.815356
  N      -5.797532     -3.671661      5.463683
  N      -6.958336     -2.771644      5.433726
  H      -7.362357     -2.622629      4.482607
  H      -6.720682     -1.847377      5.833722
  H      -7.712611     -3.163388      6.017786
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223686826989
  N      -4.406706     -3.294582      2.851305
  C      -3.707112     -3.655560      1.612273
  C      -3.038507     -5.007435      1.771885
  N      -3.958696     -5.933088      2.459147
  C      -5.036611     -6.406583      1.567705
  C      -6.210493     -6.880993      2.401658
  N      -6.446779     -5.959608      3.513587
  Mo     -5.023380     -4.707626      4.115276
  N      -3.624979     -5.622620      5.144698
  C      -2.640881     -6.462567      4.448224
  C      -3.249511     -7.020980      3.170259
  H      -2.310293     -7.298166      5.082762
  H      -1.729668     -5.882880      4.224209
  H      -3.990494     -7.789695      3.426966
  H      -2.481559     -7.480542      2.522472
  H      -7.098952     -6.965546      1.750517
  H      -6.015318     -7.899827      2.783474
  H      -5.340915     -5.553065      0.946586
  H      -4.678083     -7.205550      0.894117
  H      -2.921477     -2.920639      1.381890
  H      -4.403203     -3.652737      0.752322
  H      -2.152410     -4.885904      2.406456
  H      -2.713511     -5.419546      0.799341
  C      -4.661281     -0.998296      1.868110
  C      -4.482639     -1.844844      3.130591
  C      -3.312713     -1.341074      4.020363
  C      -1.938190     -1.592847      3.467664
  C      -1.280407     -2.795497      3.761729
  C      -0.021736     -3.082690      3.237631
  C       0.636411     -2.165393      2.407896
  C       1.998963     -2.476346      1.820442
  C       2.892052     -3.320278      2.701953
  C       3.348298     -2.831224      3.936010
  C       4.182231     -3.601556      4.746464
  C       4.576995     -4.879488      4.337721
  C       4.123962     -5.379760      3.116161
  C       3.285311     -4.605322      2.308001
  C      -0.008465     -0.952793      2.128694
  C      -1.274719     -0.671203      2.645802
  C      -7.729092     -7.743466      4.732428
  C      -7.656802     -6.277250      4.290811
  C      -8.950544     -5.868165      3.528266
  C      -9.144409     -4.381476      3.474364
  C     -10.009000     -3.748976      4.380669
  C     -10.135565     -2.359114      4.415533
  C      -9.391962     -1.546865      3.548525
  C      -9.410389     -0.039779      3.696992
  C      -8.252068      0.398684      4.573041
  C      -8.293297      0.194031      5.961442
  C      -7.186857      0.491078      6.761988
  C      -6.021480      1.008012      6.185088
  C      -5.981854      1.242515      4.809542
  C      -7.087919      0.937109      4.011433
  C      -8.548690     -2.175565      2.617579
  C      -8.429472     -3.569121      2.577325
  C      -3.970917     -7.043841      7.154831
  C      -3.598284     -5.655569      6.624170
  C      -2.310800     -5.064930      7.266095
  C      -0.993455     -5.758398      7.022768
  C      -0.682862     -7.007060      7.584276
  C       0.529412     -7.638881      7.302762
  C       1.475840     -7.048860      6.453395
  C       2.791193     -7.724535      6.162079
  C       3.909595     -7.400896      7.138705
  C       4.910605     -8.350939      7.383571
  C       5.980800     -8.063323      8.232741
  C       6.064948     -6.816372      8.856458
  C       5.068468     -5.865174      8.626361
  C       3.999677     -6.156134      7.776063
  C       1.183282     -5.787008      5.920704
  C      -0.022983     -5.152839      6.213976
  H      -5.489657     -1.380939      1.254928
  H      -3.758774     -0.965479      1.243754
  H      -4.896731      0.034451      2.158209
  H      -5.388510     -1.693044      3.733569
  H      -3.466599     -0.264488      4.193838
  H      -3.409904     -1.845840      4.994040
  H      -1.776207     -3.511600      4.420330
  H       0.470171     -4.023220      3.493589
  H       2.505257     -1.527535      1.580064
  H       1.861674     -2.998154      0.857930
  H       3.044950     -1.833036      4.261779
  H       4.528450     -3.205448      5.703008
  H       5.226846     -5.482051      4.973999
  H       4.425926     -6.375979      2.786659
  H       2.938739     -4.999509      1.349265
  H       0.496651     -0.210744      1.505296
  H      -1.745441      0.289341      2.422509
  H      -6.785319     -8.049196      5.206323
  H      -8.538488     -7.870161      5.464483
  H      -7.933547     -8.420267      3.890928
  H      -7.610864     -5.665550      5.204688
  H      -8.921362     -6.299331      2.516032
  H      -9.805891     -6.327729      4.045378
  H     -10.596820     -4.359858      5.070392
  H     -10.820160     -1.896791      5.130120
  H      -9.335414      0.444364      2.712960
  H     -10.362960      0.270126      4.151333
  H      -9.201716     -0.203993      6.420145
  H      -7.238686      0.332627      7.840874
  H      -5.157549      1.242787      6.808343
  H      -5.085989      1.667623      4.353872
  H      -7.047711      1.118442      2.935136
  H      -7.969867     -1.565165      1.920348
  H      -7.766279     -4.032654      1.845801
  H      -4.959150     -7.335328      6.772143
  H      -3.248091     -7.818550      6.865401
  H      -4.015943     -7.029241      8.253464
  H      -4.397189     -4.965082      6.929817
  H      -2.227876     -4.020470      6.927899
  H      -2.512719     -5.031151      8.350138
  H      -1.391892     -7.491134      8.258460
  H       0.749102     -8.609782      7.753872
  H       3.123320     -7.430120      5.151613
  H       2.652835     -8.816455      6.137485
  H       4.848709     -9.329210      6.899863
  H       6.749566     -8.817452      8.411204
  H       6.899366     -6.590120      9.522222
  H       5.120755     -4.890209      9.114837
  H       3.222084     -5.408699      7.608610
  H       1.914539     -5.292721      5.276387
  H      -0.217453     -4.159542      5.806995
  N      -5.785784     -3.669995      5.446835
  N      -6.947839     -2.777648      5.422487
  H      -7.328856     -2.595486      4.468090
  H      -6.728268     -1.866774      5.862187
  H      -7.724075     -3.190863      5.963212
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223760269100
  N      -4.405644     -3.287048      2.858248
  C      -3.707989     -3.652691      1.619449
  C      -3.037406     -5.003523      1.783138
  N      -3.956770     -5.926653      2.475667
  C      -5.032479     -6.407635      1.585445
  C      -6.205532     -6.882213      2.420402
  N      -6.444517     -5.956668      3.527791
  Mo     -5.024773     -4.697857      4.124434
  N      -3.625730     -5.603632      5.161162
  C      -2.639771     -6.444656      4.467827
  C      -3.246848     -7.010184      3.192875
  H      -2.307282     -7.276822      5.105953
  H      -1.729466     -5.864447      4.241418
  H      -3.987756     -7.777644      3.453670
  H      -2.478802     -7.473232      2.547813
  H      -7.092920     -6.971816      1.768528
  H      -6.008524     -7.899288      2.806325
  H      -5.339389     -5.557083      0.961392
  H      -4.670519     -7.207275      0.914573
  H      -2.924263     -2.917768      1.383078
  H      -4.405395     -3.655454      0.760474
  H      -2.150746     -4.878439      2.416218
  H      -2.714277     -5.419851      0.811935
  C      -4.657010     -0.994352      1.866925
  C      -4.476480     -1.836348      3.132286
  C      -3.301268     -1.332881      4.015584
  C      -1.928204     -1.588454      3.461208
  C      -1.270214     -2.789438      3.759856
  C      -0.011410     -3.078523      3.237223
  C       0.646603     -2.165096      2.403585
  C       2.009723     -2.478430      1.818411
  C       2.902981     -3.312656      2.708591
  C       3.349673     -2.814670      3.942621
  C       4.179833     -3.577985      4.763452
  C       4.580644     -4.857462      4.365619
  C       4.138668     -5.365699      3.143443
  C       3.303859     -4.598138      2.324792
  C       0.000843     -0.954084      2.118163
  C      -1.265346     -0.670504      2.634307
  C      -7.725231     -7.734139      4.756179
  C      -7.657124     -6.271328      4.303333
  C      -8.949389     -5.874391      3.532516
  C      -9.147613     -4.388863      3.462122
  C     -10.039827     -3.751786      4.337238
  C     -10.168385     -2.361741      4.359191
  C      -9.397895     -1.554696      3.511374
  C      -9.415246     -0.047050      3.653072
  C      -8.273799      0.387893      4.552549
  C      -8.345673      0.189387      5.940563
  C      -7.253182      0.479702      6.762513
  C      -6.070967      0.982863      6.207549
  C      -6.001055      1.211287      4.832082
  C      -7.093326      0.913054      4.012988
  C      -8.527007     -2.188355      2.609383
  C      -8.407463     -3.581988      2.580126
  C      -3.971335     -7.014633      7.177076
  C      -3.594735     -5.629978      6.640207
  C      -2.303381     -5.040315      7.275221
  C      -0.988551     -5.738774      7.030631
  C      -0.682631     -6.989845      7.589585
  C       0.524642     -7.628626      7.302171
  C       1.471305     -7.043448      6.449695
  C       2.777765     -7.730806      6.145728
  C       3.908715     -7.426963      7.114799
  C       4.912133     -8.382737      7.326430
  C       5.996912     -8.112271      8.162423
  C       6.094267     -6.876456      8.806227
  C       5.096308     -5.919622      8.609071
  C       4.012303     -6.193775      7.772190
  C       1.184819     -5.778220      5.921928
  C      -0.016471     -5.137063      6.220867
  H      -5.492057     -1.373205      1.260384
  H      -3.758139     -0.969617      1.236984
  H      -4.884487      0.041342      2.153503
  H      -5.378478     -1.676968      3.739306
  H      -3.450701     -0.255219      4.186240
  H      -3.397425     -1.834827      4.990894
  H      -1.764754     -3.502940      4.422098
  H       0.480537     -4.017521      3.498506
  H       2.513519     -1.529934      1.571440
  H       1.874364     -3.007540      0.859732
  H       3.040675     -1.816095      4.261473
  H       4.517346     -3.175775      5.720499
  H       5.225536     -5.454790      5.011790
  H       4.445468     -6.362949      2.821973
  H       2.964589     -4.999598      1.366513
  H       0.505174     -0.214948      1.490680
  H      -1.736587      0.288694      2.406285
  H      -6.779831     -8.035185      5.229979
  H      -8.532348     -7.857713      5.491343
  H      -7.930071     -8.417822      3.920264
  H      -7.616180     -5.650724      5.211109
  H      -8.915587     -6.316230      2.524893
  H      -9.805711     -6.331333      4.050291
  H     -10.646823     -4.358498      5.013807
  H     -10.873239     -1.894604      5.050528
  H      -9.315307      0.432439      2.668973
  H     -10.376272      0.269448      4.084239
  H      -9.266456     -0.199205      6.382327
  H      -7.328472      0.325951      7.840655
  H      -5.217861      1.211800      6.847643
  H      -5.091823      1.625412      4.393166
  H      -7.029832      1.089080      2.936989
  H      -7.924907     -1.582014      1.928628
  H      -7.721958     -4.049990      1.872668
  H      -4.962946     -7.302135      6.800031
  H      -3.254231     -7.793760      6.885274
  H      -4.010695     -6.997715      8.275864
  H      -4.390635     -4.935625      6.945434
  H      -2.218960     -3.997970      6.930791
  H      -2.500598     -4.999404      8.359876
  H      -1.391767     -7.471958      8.264977
  H       0.738800     -8.602296      7.750008
  H       3.105874     -7.434728      5.134208
  H       2.627297     -8.820864      6.115997
  H       4.839489     -9.352641      6.827713
  H       6.766214     -8.871413      8.315617
  H       6.939605     -6.663572      9.462562
  H       5.158629     -4.953276      9.113295
  H       3.235030     -5.440883      7.630310
  H       1.916010     -5.286865      5.275372
  H      -0.205957     -4.142210      5.815523
  N      -5.794856     -3.663500      5.453353
  N      -6.960769     -2.772033      5.430416
  H      -7.363795     -2.616172      4.479904
  H      -6.729529     -1.849484      5.838277
  H      -7.716079     -3.171615      6.007967
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223771637953
  N      -4.406398     -3.289372      2.864128
  C      -3.709602     -3.655411      1.624952
  C      -3.040979     -5.007318      1.787436
  N      -3.961874     -5.929893      2.478814
  C      -5.038333     -6.408457      1.588183
  C      -6.211671     -6.882138      2.423207
  N      -6.449855     -5.956193      3.530462
  Mo     -5.027649     -4.700785      4.128868
  N      -3.630160     -5.610376      5.163906
  C      -2.645215     -6.451978      4.469849
  C      -3.253269     -7.015341      3.194415
  H      -2.313791     -7.285137      5.107209
  H      -1.734134     -5.872749      4.244075
  H      -3.995115     -7.782105      3.454591
  H      -2.486159     -7.478650      2.548444
  H      -7.099265     -6.971423      1.771582
  H      -6.015322     -7.899286      2.809324
  H      -5.344426     -5.556776      0.965250
  H      -4.677487     -7.207707      0.916259
  H      -2.924928     -2.921614      1.388328
  H      -4.407281     -3.656866      0.766159
  H      -2.154504     -4.883998      2.421132
  H      -2.717995     -5.423192      0.816003
  C      -4.653605     -0.995316      1.873899
  C      -4.476205     -1.838758      3.138745
  C      -3.302032     -1.337637      4.024523
  C      -1.928413     -1.593652      3.471821
  C      -1.273360     -2.796840      3.767922
  C      -0.014165     -3.086765      3.246889
  C       0.647418     -2.172056      2.417514
  C       2.010787     -2.487468      1.834236
  C       2.902622     -3.319921      2.727697
  C       3.342644     -2.821961      3.964187
  C       4.171142     -3.583984      4.787937
  C       4.577460     -4.861884      4.390534
  C       4.142652     -5.369805      3.165666
  C       3.308995     -4.603813      2.344297
  C       0.004544     -0.958959      2.134461
  C      -1.262225     -0.674540      2.648886
  C      -7.734650     -7.731880      4.757038
  C      -7.663935     -6.269077      4.304757
  C      -8.954853     -5.869878      3.533107
  C      -9.149455     -4.383944      3.459533
  C     -10.043581     -3.743204      4.329882
  C     -10.169601     -2.352788      4.348116
  C      -9.394223     -1.549246      3.501588
  C      -9.409026     -0.041291      3.639465
  C      -8.266466      0.394523      4.537076
  C      -8.334917      0.193395      5.924925
  C      -7.241530      0.485258      6.745140
  C      -6.061863      0.992706      6.188606
  C      -5.995454      1.223753      4.813439
  C      -7.088598      0.923912      3.996046
  C      -8.521230     -2.186627      2.604197
  C      -8.404618     -3.580502      2.578199
  C      -3.976835     -7.023772      7.178166
  C      -3.599599     -5.638606      6.643049
  C      -2.308446     -5.049663      7.279237
  C      -0.993315     -5.747334      7.033961
  C      -0.686650     -6.998910      7.591244
  C       0.521384     -7.636314      7.303448
  C       1.467748     -7.049468      6.451853
  C       2.774493     -7.734875      6.146767
  C       3.913530     -7.418924      7.102805
  C       4.950170     -8.348292      7.268702
  C       6.044039     -8.065591      8.088230
  C       6.117635     -6.843984      8.762025
  C       5.087010     -5.914147      8.610715
  C       3.993800     -6.200394      7.789626
  C       1.180324     -5.783741      5.925693
  C      -0.021335     -5.143790      6.225390
  H      -5.488292     -1.372224      1.265655
  H      -3.753831     -0.970813      1.245319
  H      -4.880352      0.040290      2.161352
  H      -5.379064     -1.678547      3.744410
  H      -3.450794     -0.260199      4.197103
  H      -3.400185     -1.841534      4.998636
  H      -1.770388     -3.511503      4.427033
  H       0.475225     -4.027604      3.506128
  H       2.515346     -1.539927      1.585050
  H       1.876081     -3.019159      0.876892
  H       3.029415     -1.824671      4.283034
  H       4.502908     -3.182141      5.747172
  H       5.220624     -5.458258      5.039271
  H       4.453861     -6.365731      2.844245
  H       2.975004     -5.005313      1.384151
  H       0.511571     -0.218873      1.510285
  H      -1.731211      0.286207      2.422739
  H      -6.789975     -8.034639      5.231211
  H      -8.542293     -7.854575      5.491766
  H      -7.940076     -8.414994      3.920821
  H      -7.622671     -5.648819      5.212746
  H      -8.922321     -6.313842      2.526327
  H      -9.812560     -6.323588      4.051487
  H     -10.654438     -4.347122      5.005471
  H     -10.876199     -1.882622      5.035615
  H      -9.309053      0.435582      2.654082
  H     -10.369331      0.277807      4.070364
  H      -9.253693     -0.198574      6.367928
  H      -7.314198      0.329520      7.823186
  H      -5.208125      1.222946      6.827389
  H      -5.088321      1.641304      4.373417
  H      -7.028010      1.102149      2.920260
  H      -7.915228     -1.582909      1.924603
  H      -7.717624     -4.051648      1.874351
  H      -4.968613     -7.310338      6.800810
  H      -3.260146     -7.802887      6.885264
  H      -4.016126     -7.008389      8.276978
  H      -4.395429     -4.944442      6.948909
  H      -2.224201     -4.006865      6.936133
  H      -2.505912     -5.010088      8.363892
  H      -1.395355     -7.482429      8.266085
  H       0.736131     -8.610257      7.750389
  H       3.095031     -7.448276      5.129928
  H       2.627533     -8.825712      6.128123
  H       4.895975     -9.307358      6.747158
  H       6.839101     -8.804280      8.205719
  H       6.970064     -6.621822      9.405995
  H       5.130385     -4.959521      9.138690
  H       3.191547     -5.468183      7.683557
  H       1.911754     -5.290757      5.280624
  H      -0.211187     -4.148400      5.821614
  N      -5.797506     -3.665695      5.458021
  N      -6.962350     -2.772197      5.431295
  H      -7.366438     -2.621182      4.480387
  H      -6.729379     -1.847666      5.833648
  H      -7.716468     -3.167890      6.012946
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223821150777
  N      -4.405994     -3.294302      2.877147
  C      -3.709364     -3.661334      1.638184
  C      -3.045796     -5.015951      1.799172
  N      -3.971295     -5.936323      2.487727
  C      -5.048787     -6.409193      1.595324
  C      -6.224018     -6.880500      2.429045
  N      -6.460376     -5.954779      3.536828
  Mo     -5.033622     -4.705976      4.138906
  N      -3.640593     -5.623045      5.172879
  C      -2.657919     -6.466865      4.478128
  C      -3.267407     -7.025984      3.201571
  H      -2.329541     -7.302073      5.114315
  H      -1.744690     -5.890425      4.253827
  H      -4.012480     -7.790128      3.460279
  H      -2.502118     -7.491338      2.554949
  H      -7.111486     -6.967347      1.776934
  H      -6.030416     -7.898456      2.814558
  H      -5.351820     -5.554896      0.974432
  H      -4.690280     -7.207898      0.921505
  H      -2.922004     -2.930242      1.402351
  H      -4.406151     -3.659699      0.778613
  H      -2.160040     -4.897030      2.434705
  H      -2.722910     -5.431377      0.827535
  C      -4.644745     -0.998344      1.887295
  C      -4.473908     -1.843607      3.151960
  C      -3.301816     -1.346224      4.042231
  C      -1.926817     -1.604986      3.494449
  C      -1.278239     -2.812358      3.787499
  C      -0.017626     -3.104657      3.271614
  C       0.652188     -2.188702      2.450324
  C       2.016707     -2.508709      1.872422
  C       2.904842     -3.337516      2.773263
  C       3.331338     -2.838939      4.014346
  C       4.156644     -3.597843      4.844309
  C       4.574053     -4.872747      4.448580
  C       4.153478     -5.380820      3.218836
  C       3.322259     -4.618404      2.391548
  C       0.015455     -0.971775      2.169577
  C      -1.252924     -0.684818      2.678933
  C      -7.751625     -7.728219      4.759489
  C      -7.676763     -6.265067      4.309252
  C      -8.965967     -5.862004      3.537057
  C      -9.153149     -4.375357      3.455574
  C     -10.050761     -3.726314      4.315895
  C     -10.171991     -2.335183      4.324827
  C      -9.387311     -1.539698      3.479538
  C      -9.397284     -0.031053      3.607084
  C      -8.252959      0.408485      4.500519
  C      -8.313780      0.202329      5.888113
  C      -7.219071      0.499611      6.704623
  C      -6.045555      1.017569      6.144556
  C      -5.986933      1.253427      4.769957
  C      -7.081475      0.948333      3.956277
  C      -8.510314     -2.185579      2.592080
  C      -8.399444     -3.579857      2.574242
  C      -3.992346     -7.040748      7.183682
  C      -3.612093     -5.655040      6.652082
  C      -2.321432     -5.068662      7.291803
  C      -1.005825     -5.764519      7.043909
  C      -0.698405     -7.018878      7.594174
  C       0.510670     -7.653530      7.303456
  C       1.456796     -7.061414      6.455460
  C       2.763414     -7.742739      6.145249
  C       3.921230     -7.401487      7.070365
  C       5.027582     -8.262259      7.124030
  C       6.141262     -7.953171      7.905450
  C       6.166112     -6.773996      8.655177
  C       5.067262     -5.914261      8.616223
  C       3.953856     -6.226443      7.831548
  C       1.168608     -5.792560      5.936964
  C      -0.033429     -5.155277      6.239901
  H      -5.477981     -1.372019      1.275089
  H      -3.742440     -0.974310      1.262465
  H      -4.871119      0.037128      2.175553
  H      -5.378475     -1.680837      3.754779
  H      -3.448919     -0.268722      4.215741
  H      -3.405092     -1.851407      5.015166
  H      -1.781099     -3.528572      4.440445
  H       0.466485     -4.048724      3.528614
  H       2.523032     -1.563003      1.619596
  H       1.884320     -3.045212      0.917474
  H       3.009599     -1.844078      4.332465
  H       4.477159     -3.196111      5.807449
  H       5.213806     -5.466698      5.102797
  H       4.473555     -6.374269      2.898359
  H       2.998891     -5.020498      1.427953
  H       0.528418     -0.230757      1.551392
  H      -1.716894      0.278858      2.454845
  H      -6.808042     -8.034067      5.233919
  H      -8.560133     -7.850168      5.493383
  H      -7.957865     -8.409764      3.922263
  H      -7.634696     -5.645941      5.217903
  H      -8.937181     -6.311462      2.532489
  H      -9.825853     -6.308503      4.058164
  H     -10.669108     -4.323814      4.990377
  H     -10.881897     -1.858144      5.004139
  H      -9.296692      0.438690      2.618307
  H     -10.356404      0.294148      4.036184
  H      -9.227659     -0.197969      6.333864
  H      -7.286055      0.340228      7.782523
  H      -5.190872      1.252235      6.780463
  H      -5.084913      1.679251      4.327356
  H      -7.027317      1.130899      2.880910
  H      -7.896692     -1.588072      1.913896
  H      -7.709552     -4.057878      1.878066
  H      -4.984135     -7.325055      6.804551
  H      -3.276615     -7.820404      6.889800
  H      -4.033040     -7.027988      8.282472
  H      -4.407350     -4.960468      6.958637
  H      -2.237377     -4.024456      6.952955
  H      -2.519372     -5.033454      8.376518
  H      -1.406367     -7.506607      8.266746
  H       0.726034     -8.629526      7.745570
  H       3.065601     -7.476695      5.116955
  H       2.624136     -8.834869      6.150748
  H       5.011813     -9.188840      6.544291
  H       6.990359     -8.638569      7.934920
  H       7.034153     -6.531768      9.270414
  H       5.071846     -4.994320      9.204133
  H       3.099535     -5.547806      7.813753
  H       1.901269     -5.294219      5.297368
  H      -0.223401     -4.157431      5.842391
  N      -5.804414     -3.669681      5.467465
  N      -6.967717     -2.773273      5.433059
  H      -7.373892     -2.632419      4.481317
  H      -6.731994     -1.844054      5.823018
  H      -7.719040     -3.160850      6.023360
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223875100412
  N      -4.399899     -3.289537      2.887256
  C      -3.701267     -3.654904      1.648866
  C      -3.044417     -5.013886      1.806353
  N      -3.977244     -5.930440      2.491257
  C      -5.055775     -6.394251      1.595483
  C      -6.234214     -6.865389      2.424978
  N      -6.466032     -5.947017      3.539233
  Mo     -5.036690     -4.702306      4.143655
  N      -3.650409     -5.627472      5.180359
  C      -2.671487     -6.474092      4.482482
  C      -3.282650     -7.026684      3.204308
  H      -2.346803     -7.312975      5.115605
  H      -1.755200     -5.901633      4.259799
  H      -4.034402     -7.785236      3.460470
  H      -2.520072     -7.497155      2.558309
  H      -7.121316     -6.943152      1.771184
  H      -6.045638     -7.887265      2.802928
  H      -5.354071     -5.534770      0.979388
  H      -4.700322     -7.190547      0.917133
  H      -2.910590     -2.926577      1.416445
  H      -4.394982     -3.648478      0.786831
  H      -2.158815     -4.903060      2.443497
  H      -2.723906     -5.428199      0.833494
  C      -4.639000     -0.991352      1.899427
  C      -4.464650     -1.838807      3.162937
  C      -3.287790     -1.344996      4.048727
  C      -1.913538     -1.615420      3.505082
  C      -1.273131     -2.825645      3.802499
  C      -0.010674     -3.124257      3.295123
  C       0.668251     -2.214405      2.475132
  C       2.034381     -2.541827      1.904197
  C       2.914927     -3.371116      2.811805
  C       3.329964     -2.872684      4.057036
  C       4.149342     -3.631275      4.893581
  C       4.573099     -4.904972      4.500121
  C       4.164564     -5.412457      3.266054
  C       3.338639     -4.650779      2.432650
  C       0.037749     -0.995541      2.186019
  C      -1.231463     -0.701094      2.689108
  C      -7.749734     -7.730197      4.754807
  C      -7.679274     -6.263559      4.315310
  C      -8.973602     -5.858949      3.551865
  C      -9.157526     -4.371998      3.464293
  C     -10.051942     -3.717889      4.324012
  C     -10.175575     -2.326682      4.322697
  C      -9.394394     -1.537059      3.469094
  C      -9.404188     -0.028204      3.583612
  C      -8.258325      0.418140      4.471157
  C      -8.309893      0.208740      5.858893
  C      -7.213319      0.512522      6.670476
  C      -6.046297      1.039907      6.104904
  C      -5.997149      1.278564      4.730529
  C      -7.093892      0.967648      3.921994
  C      -8.519388     -2.188396      2.583627
  C      -8.408524     -3.582291      2.573398
  C      -4.010067     -7.050865      7.186258
  C      -3.622521     -5.665649      6.658713
  C      -2.330990     -5.085036      7.302438
  C      -1.016144     -5.781137      7.050774
  C      -0.710039     -7.039628      7.592164
  C       0.499416     -7.672781      7.298516
  C       1.447220     -7.075265      6.456504
  C       2.755290     -7.751509      6.144441
  C       3.925320     -7.382445      7.043719
  C       5.089380     -8.165646      6.995181
  C       6.214932     -7.828323      7.746068
  C       6.195543     -6.698586      8.569921
  C       5.041098     -5.917848      8.632647
  C       3.915412     -6.257491      7.876124
  C       1.160750     -5.801711      5.948207
  C      -0.041122     -5.165934      6.254049
  H      -5.474666     -1.361087      1.288169
  H      -3.737522     -0.966603      1.273596
  H      -4.865324      0.043613      2.190314
  H      -5.365444     -1.671204      3.771130
  H      -3.428117     -0.265398      4.214615
  H      -3.396100     -1.843013      5.024821
  H      -1.782833     -3.539456      4.452626
  H       0.468012     -4.069524      3.557147
  H       2.544578     -1.597239      1.654279
  H       1.905615     -3.076981      0.948147
  H       3.003277     -1.878979      4.373895
  H       4.461117     -3.229937      5.859807
  H       5.207208     -5.498068      5.160520
  H       4.489893     -6.404838      2.947691
  H       3.024195     -5.053078      1.466039
  H       0.556066     -0.259024      1.566904
  H      -1.689359      0.264344      2.459958
  H      -6.803106     -8.038779      5.221602
  H      -8.554389     -7.859255      5.491738
  H      -7.958827     -8.405749      3.913691
  H      -7.633852     -5.650207      5.227367
  H      -8.953672     -6.313323      2.549162
  H      -9.831359     -6.300707      4.080587
  H     -10.668476     -4.311133      5.003933
  H     -10.883697     -1.844895      5.000500
  H      -9.304035      0.432537      2.590504
  H     -10.362489      0.302567      4.010482
  H      -9.217942     -0.200107      6.308755
  H      -7.273770      0.351070      7.748468
  H      -5.190139      1.280149      6.736768
  H      -5.100965      1.712113      4.283787
  H      -7.047478      1.153657      2.846924
  H      -7.907463     -1.595694      1.899758
  H      -7.720110     -4.063827      1.878465
  H      -5.001753     -7.331460      6.803734
  H      -3.296511     -7.832538      6.892318
  H      -4.054529     -7.040797      8.284931
  H      -4.414946     -4.968642      6.967684
  H      -2.245542     -4.039439      6.968224
  H      -2.528182     -5.054285      8.387440
  H      -1.416925     -7.530282      8.263673
  H       0.714498     -8.650831      7.736225
  H       3.041737     -7.505651      5.106584
  H       2.625622     -8.844497      6.175466
  H       5.109728     -9.054087      6.358443
  H       7.108352     -8.453478      7.694680
  H       7.072887     -6.434416      9.162544
  H       5.010975     -5.037526      9.277724
  H       3.019984     -5.637196      7.937848
  H       1.897120     -5.295751      5.318698
  H      -0.229190     -4.164451      5.864845
  N      -5.810573     -3.669758      5.472359
  N      -6.975990     -2.775467      5.439953
  H      -7.384942     -2.637259      4.488679
  H      -6.741246     -1.842538      5.822180
  H      -7.721316     -3.161875      6.037896
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223765350695
  N      -4.411005     -3.310168      2.897398
  C      -3.708059     -3.677630      1.662237
  C      -3.055762     -5.038415      1.822739
  N      -3.993526     -5.952539      2.504224
  C      -5.071086     -6.412929      1.605396
  C      -6.253656     -6.880040      2.431542
  N      -6.485570     -5.960683      3.545058
  Mo     -5.053993     -4.720537      4.153168
  N      -3.672360     -5.648735      5.193189
  C      -2.693990     -6.498637      4.498714
  C      -3.303937     -7.050575      3.219502
  H      -2.372709     -7.337531      5.133549
  H      -1.775881     -5.928644      4.277411
  H      -4.058422     -7.806751      3.474499
  H      -2.541284     -7.523663      2.575469
  H      -7.139209     -6.955104      1.775332
  H      -6.069434     -7.902396      2.810224
  H      -5.364883     -5.552544      0.988392
  H      -4.716429     -7.210409      0.928047
  H      -2.914313     -2.951518      1.433075
  H      -4.398016     -3.669384      0.797186
  H      -2.172550     -4.929801      2.463520
  H      -2.732231     -5.453708      0.851301
  C      -4.642026     -1.013362      1.903814
  C      -4.480600     -1.859053      3.170032
  C      -3.314902     -1.361687      4.068587
  C      -1.934224     -1.626076      3.538402
  C      -1.294838     -2.837330      3.834678
  C      -0.026102     -3.129905      3.339658
  C       0.661657     -2.211740      2.536307
  C       2.036471     -2.531891      1.982736
  C       2.909843     -3.357535      2.900915
  C       3.299502     -2.862545      4.155686
  C       4.113897     -3.617418      5.000441
  C       4.558001     -4.883832      4.606039
  C       4.174220     -5.388072      3.362809
  C       3.353213     -4.630275      2.521042
  C       0.032391     -0.991976      2.249150
  C      -1.244128     -0.704440      2.737779
  C      -7.786512     -7.736528      4.754068
  C      -7.703308     -6.269904      4.316872
  C      -8.992051     -5.852897      3.551279
  C      -9.155931     -4.363969      3.456634
  C     -10.042409     -3.692850      4.311337
  C     -10.143793     -2.299680      4.305001
  C      -9.348536     -1.525361      3.450256
  C      -9.337795     -0.015719      3.555431
  C      -8.178529      0.424929      4.428603
  C      -8.210524      0.208634      5.815929
  C      -7.103635      0.510914      6.613956
  C      -5.945665      1.043665      6.035034
  C      -5.915801      1.289016      4.661434
  C      -7.023109      0.980140      3.866431
  C      -8.481527     -2.193677      2.569618
  C      -8.391797     -3.589057      2.565460
  C      -4.033724     -7.067244      7.202750
  C      -3.646808     -5.683172      6.671776
  C      -2.355698     -5.101032      7.314579
  C      -1.040642     -5.795130      7.059174
  C      -0.730727     -7.053113      7.599025
  C       0.478075     -7.685060      7.299087
  C       1.420148     -7.087524      6.450910
  C       2.725104     -7.762726      6.127934
  C       3.920452     -7.358668      6.978309
  C       5.125385     -8.062373      6.819272
  C       6.273182     -7.689755      7.516991
  C       6.236868     -6.604629      8.398892
  C       5.043496     -5.903637      8.570743
  C       3.894554     -6.278263      7.866638
  C       1.129869     -5.814052      5.944195
  C      -0.070305     -5.179013      6.257225
  H      -5.468525     -1.386282      1.282136
  H      -3.732771     -0.985622      1.289382
  H      -4.875956      0.020637      2.191622
  H      -5.388693     -1.692649      3.767544
  H      -3.461720     -0.282914      4.234444
  H      -3.431351     -1.861294      5.042960
  H      -1.810268     -3.556642      4.474237
  H       0.451492     -4.076278      3.600028
  H       2.545237     -1.584963      1.738821
  H       1.922342     -3.068010      1.025410
  H       2.957240     -1.874391      4.473369
  H       4.405483     -3.219249      5.974217
  H       5.187749     -5.474178      5.272809
  H       4.515462     -6.374832      3.043574
  H       3.058357     -5.029893      1.547215
  H       0.557240     -0.249150      1.643225
  H      -1.700910      0.262028      2.510743
  H      -6.844006     -8.052505      5.224179
  H      -8.595078     -7.860715      5.487558
  H      -7.997118     -8.409327      3.911068
  H      -7.655610     -5.658381      5.230080
  H      -8.977971     -6.312207      2.550677
  H      -9.855243     -6.281107      4.082225
  H     -10.669511     -4.273669      4.992325
  H     -10.846370     -1.804480      4.978898
  H      -9.241625      0.437416      2.558422
  H     -10.288259      0.329424      3.988561
  H      -9.111782     -0.203718      6.276217
  H      -7.149199      0.344690      7.691990
  H      -5.081395      1.282519      6.656285
  H      -5.026478      1.726236      4.204505
  H      -6.992084      1.171835      2.791792
  H      -7.858774     -1.613080      1.885194
  H      -7.708742     -4.084018      1.874681
  H      -5.024754     -7.349867      6.820201
  H      -3.319078     -7.849098      6.911928
  H      -4.079223     -7.053971      8.301320
  H      -4.439552     -4.985443      6.978328
  H      -2.272179     -4.055103      6.980968
  H      -2.551366     -5.071647      8.399872
  H      -1.434229     -7.544974      8.273230
  H       0.695923     -8.663426      7.734698
  H       2.982762     -7.549948      5.075072
  H       2.605018     -8.855288      6.196383
  H       5.159782     -8.916367      6.137505
  H       7.198330     -8.252523      7.378932
  H       7.132274     -6.313478      8.950431
  H       4.999866     -5.059604      9.261875
  H       2.968773     -5.720547      8.015369
  H       1.862881     -5.307644      5.311311
  H      -0.261326     -4.177534      5.869439
  N      -5.831357     -3.683915      5.477237
  N      -6.995900     -2.788899      5.431741
  H      -7.403558     -2.662850      4.478330
  H      -6.761269     -1.850613      5.801305
  H      -7.742351     -3.166763      6.033527
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223764466972
  N      -4.407918     -3.306225      2.917732
  C      -3.704630     -3.666710      1.680821
  C      -3.049332     -5.027118      1.835781
  N      -3.983800     -5.944943      2.517130
  C      -5.061890     -6.405806      1.619108
  C      -6.242555     -6.878542      2.445116
  N      -6.473084     -5.965302      3.563720
  Mo     -5.044852     -4.721391      4.170366
  N      -3.659004     -5.646920      5.208390
  C      -2.680915     -6.493644      4.509426
  C      -3.291782     -7.043349      3.229914
  H      -2.356660     -7.333611      5.141463
  H      -1.764395     -5.921476      4.287332
  H      -4.045150     -7.800849      3.484185
  H      -2.529115     -7.514477      2.584428
  H      -7.128820     -6.950073      1.789418
  H      -6.057194     -7.902917      2.817594
  H      -5.358568     -5.544476      1.004801
  H      -4.706528     -7.200646      0.939058
  H      -2.912747     -2.937492      1.454770
  H      -4.394862     -3.656471      0.816049
  H      -2.164470     -4.918993      2.474326
  H      -2.728016     -5.438944      0.862182
  C      -4.656061     -1.008282      1.932407
  C      -4.484511     -1.856683      3.195297
  C      -3.319236     -1.353669      4.091925
  C      -1.937555     -1.602577      3.557013
  C      -1.284928     -2.808799      3.844578
  C      -0.013498     -3.084329      3.346126
  C       0.664446     -2.152232      2.550731
  C       2.045612     -2.448308      1.999253
  C       2.921960     -3.282669      2.906114
  C       3.304238     -2.805211      4.169833
  C       4.121819     -3.567532      5.004638
  C       4.576116     -4.824077      4.591095
  C       4.198269     -5.311650      3.339526
  C       3.374739     -4.546119      2.507489
  C       0.021700     -0.937418      2.272356
  C      -1.258023     -0.667967      2.762351
  C      -7.761860     -7.743382      4.781971
  C      -7.687472     -6.278112      4.338705
  C      -8.980166     -5.872872      3.572847
  C      -9.153974     -4.385665      3.468525
  C     -10.038768     -3.713445      4.324190
  C     -10.152704     -2.321381      4.304303
  C      -9.374322     -1.548785      3.432232
  C      -9.387092     -0.037106      3.511704
  C      -8.227152      0.439963      4.364947
  C      -8.240921      0.248917      5.756153
  C      -7.132324      0.587766      6.536920
  C      -5.991224      1.132677      5.936293
  C      -5.980353      1.353775      4.558281
  C      -7.089319      1.008826      3.780715
  C      -8.506665     -2.218534      2.553325
  C      -8.402157     -3.613022      2.565106
  C      -4.015394     -7.060452      7.221880
  C      -3.624787     -5.679351      6.686241
  C      -2.325315     -5.105291      7.318927
  C      -1.019460     -5.816210      7.062153
  C      -0.721045     -7.072023      7.613358
  C       0.477224     -7.722349      7.311241
  C       1.419692     -7.146601      6.448569
  C       2.713142     -7.843740      6.122908
  C       3.915641     -7.446951      6.966233
  C       5.090173     -8.210003      6.866728
  C       6.241760     -7.851055      7.565952
  C       6.238942     -6.720174      8.388901
  C       5.076140     -5.957403      8.498805
  C       3.923484     -6.319334      7.794739
  C       1.141113     -5.875719      5.929116
  C      -0.048167     -5.221538      6.245249
  H      -5.481130     -1.385608      1.311499
  H      -3.748342     -0.971614      1.315885
  H      -4.897573      0.022701      2.224484
  H      -5.391107     -1.698439      3.796972
  H      -3.474651     -0.276764      4.262277
  H      -3.428561     -1.857657      5.064912
  H      -1.791936     -3.537875      4.479893
  H       0.475134     -4.027170      3.599739
  H       2.545847     -1.491405      1.777744
  H       1.942456     -2.965958      1.030683
  H       2.954211     -1.824699      4.501930
  H       4.407875     -3.183001      5.985401
  H       5.209043     -5.419982      5.249582
  H       4.547126     -6.290909      3.005983
  H       3.085244     -4.932168      1.526741
  H       0.538504     -0.184039      1.672567
  H      -1.725192      0.295278      2.542875
  H      -6.816950     -8.052423      5.251807
  H      -8.568679     -7.868959      5.517214
  H      -7.970101     -8.420580      3.941762
  H      -7.641894     -5.662355      5.249115
  H      -8.964593     -6.338166      2.575122
  H      -9.839501     -6.303378      4.107962
  H     -10.655519     -4.292812      5.015788
  H     -10.855603     -1.825715      4.977497
  H      -9.307896      0.399876      2.506054
  H     -10.339292      0.299858      3.947389
  H      -9.129335     -0.171927      6.233373
  H      -7.163726      0.440732      7.618244
  H      -5.125471      1.399560      6.543910
  H      -5.104364      1.799646      4.084190
  H      -7.073392      1.182203      2.702609
  H      -7.896705     -1.640059      1.855754
  H      -7.720479     -4.108757      1.873388
  H      -5.009661     -7.339199      6.845165
  H      -3.305854     -7.846088      6.928737
  H      -4.055008     -7.044789      8.320609
  H      -4.411401     -4.976355      6.996766
  H      -2.232682     -4.062680      6.977450
  H      -2.515115     -5.066644      8.404945
  H      -1.426354     -7.548400      8.296779
  H       0.685619     -8.699263      7.754709
  H       2.967741     -7.644057      5.066882
  H       2.577933     -8.933560      6.203822
  H       5.098100     -9.098997      6.230504
  H       7.143517     -8.459397      7.474199
  H       7.137118     -6.439330      8.941288
  H       5.059410     -5.075821      9.142591
  H       3.020751     -5.715114      7.896162
  H       1.873962     -5.386696      5.282872
  H      -0.229941     -4.222127      5.847671
  N      -5.821689     -3.693332      5.499611
  N      -6.990082     -2.803673      5.465715
  H      -7.403371     -2.674486      4.515411
  H      -6.756590     -1.865578      5.837139
  H      -7.732304     -3.186858      6.069053
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.220225468755
  N      -4.322838     -3.285744      2.830652
  C      -3.632303     -3.670184      1.593798
  C      -2.989784     -5.033995      1.759965
  N      -3.928872     -5.936655      2.453638
  C      -5.016687     -6.395864      1.566627
  C      -6.192292     -6.848654      2.409489
  N      -6.412072     -5.914395      3.513802
  Mo     -4.963866     -4.683262      4.101879
  N      -3.581233     -5.616804      5.133796
  C      -2.615553     -6.480679      4.439822
  C      -3.239888     -7.035462      3.168697
  H      -2.298149     -7.317355      5.079928
  H      -1.694114     -5.920627      4.208897
  H      -3.996043     -7.786126      3.434432
  H      -2.486021     -7.516248      2.519957
  H      -7.084838     -6.930754      1.763694
  H      -6.007557     -7.866522      2.799629
  H      -5.312732     -5.538472      0.946461
  H      -4.671769     -7.199668      0.891992
  H      -2.834541     -2.952578      1.351460
  H      -4.329890     -3.663391      0.734615
  H      -2.103074     -4.925339      2.396065
  H      -2.673511     -5.459310      0.790675
  C      -4.513999     -0.987854      1.833578
  C      -4.370784     -1.834905      3.099576
  C      -3.200340     -1.360602      4.002777
  C      -1.824948     -1.638918      3.467653
  C      -1.218897     -2.874352      3.730098
  C       0.040412     -3.188709      3.224993
  C       0.756470     -2.263872      2.455140
  C       2.127430     -2.606227      1.907721
  C       2.954217     -3.494941      2.810006
  C       3.317482     -3.070845      4.098264
  C       4.074769     -3.891683      4.933876
  C       4.490872     -5.153032      4.495701
  C       4.135331     -5.585709      3.217795
  C       3.367986     -4.763324      2.386031
  C       0.162349     -1.019028      2.204710
  C      -1.109559     -0.713371      2.694343
  C      -7.676798     -7.689408      4.750003
  C      -7.619332     -6.225563      4.301739
  C      -8.921638     -5.837639      3.544281
  C      -9.166787     -4.356976      3.496128
  C     -10.118827     -3.772073      4.342876
  C     -10.325970     -2.391065      4.361116
  C      -9.573276     -1.539731      3.542508
  C      -9.713828     -0.035259      3.655606
  C      -8.625839      0.523917      4.553203
  C      -8.650954      0.282752      5.936175
  C      -7.604148      0.712139      6.756741
  C      -6.519004      1.403367      6.206069
  C      -6.502214      1.676919      4.837508
  C      -7.546096      1.237022      4.018765
  C      -8.627922     -2.120608      2.679342
  C      -8.433786     -3.506222      2.648705
  C      -3.937916     -7.007878      7.162047
  C      -3.540825     -5.634039      6.613028
  C      -2.236945     -5.059587      7.238511
  C      -0.935858     -5.793109      7.020147
  C      -0.656291     -7.028955      7.623598
  C       0.545814     -7.694520      7.374702
  C       1.511458     -7.155018      6.513962
  C       2.811925     -7.866822      6.255224
  C       3.993371     -7.442411      7.116483
  C       5.159135     -8.223407      7.094812
  C       6.295065     -7.836441      7.805132
  C       6.283068     -6.659993      8.560552
  C       5.128978     -5.876466      8.590567
  C       3.991818     -6.267382      7.877975
  C       1.247129     -5.907683      5.934366
  C       0.054237     -5.236671      6.199278
  H      -5.347527     -1.346725      1.213069
  H      -3.605984     -0.976919      1.216814
  H      -4.727143      0.049798      2.121638
  H      -5.277522     -1.657049      3.695098
  H      -3.330405     -0.282873      4.187336
  H      -3.322035     -1.875665      4.968544
  H      -1.754587     -3.597075      4.349054
  H       0.489268     -4.156509      3.456378
  H       2.671394     -1.669325      1.704487
  H       2.011011     -3.105884      0.930960
  H       2.995999     -2.087839      4.451716
  H       4.340837     -3.550819      5.936350
  H       5.075872     -5.795210      5.154596
  H       4.454526     -6.567927      2.863038
  H       3.091821     -5.109084      1.386556
  H       0.711378     -0.271906      1.626198
  H      -1.541140      0.270324      2.493847
  H      -6.724282     -7.989948      5.209651
  H      -8.472860     -7.819669      5.496019
  H      -7.890364     -8.370921      3.914334
  H      -7.570838     -5.607617      5.210840
  H      -8.884966     -6.265207      2.530381
  H      -9.765264     -6.322654      4.057581
  H     -10.722433     -4.413669      4.989650
  H     -11.087544     -1.966510      5.019038
  H      -9.649816      0.432654      2.662849
  H     -10.702748      0.205153      4.072828
  H      -9.499435     -0.247847      6.375659
  H      -7.643326      0.523332      7.831338
  H      -5.702896      1.742283      6.845593
  H      -5.671970      2.237069      4.403857
  H      -7.527209      1.453118      2.948517
  H      -8.036523     -1.479118      2.022301
  H      -7.702386     -3.935441      1.963330
  H      -4.936326     -7.281112      6.792384
  H      -3.235799     -7.801122      6.871085
  H      -3.970635     -6.983847      8.260862
  H      -4.323434     -4.924119      6.917153
  H      -2.128334     -4.027756      6.870027
  H      -2.437118     -4.987957      8.320888
  H      -1.378820     -7.476879      8.308441
  H       0.739040     -8.653605      7.861649
  H       3.100287     -7.712821      5.199122
  H       2.669229     -8.951825      6.374589
  H       5.170186     -9.148950      6.513700
  H       7.190989     -8.459359      7.776898
  H       7.168595     -6.359315      9.122718
  H       5.105224     -4.958652      9.181224
  H       3.093878     -5.649403      7.914301
  H       1.994670     -5.451050      5.281476
  H      -0.111803     -4.251848      5.761296
  N      -5.718663     -3.624215      5.423733
  N      -6.870517     -2.710126      5.365334
  H      -7.288659     -2.605912      4.414458
  H      -6.615279     -1.767854      5.709436
  H      -7.613513     -3.063806      5.985883
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223595306616
  N      -4.400372     -3.284616      2.882700
  C      -3.707983     -3.646689      1.639826
  C      -3.053687     -5.007935      1.787976
  N      -3.986197     -5.926042      2.471410
  C      -5.068897     -6.384234      1.577754
  C      -6.242800     -6.858262      2.411714
  N      -6.469722     -5.941454      3.528134
  Mo     -5.034395     -4.703816      4.133545
  N      -3.645386     -5.636689      5.158301
  C      -2.672168     -6.483543      4.452662
  C      -3.290586     -7.027885      3.174827
  H      -2.347953     -7.326185      5.081160
  H      -1.754700     -5.913576      4.228994
  H      -4.042646     -7.786224      3.430807
  H      -2.532723     -7.496517      2.522072
  H      -7.132964     -6.936226      1.762203
  H      -6.052037     -7.880717      2.787257
  H      -5.370490     -5.521067      0.968316
  H      -4.716518     -7.176376      0.893099
  H      -2.916910     -2.919416      1.405661
  H      -4.405649     -3.635563      0.780890
  H      -2.166774     -4.901437      2.424092
  H      -2.736422     -5.418505      0.812621
  C      -4.631209     -0.979411      1.909338
  C      -4.461034     -1.835883      3.166763
  C      -3.283828     -1.351782      4.056714
  C      -1.910659     -1.609468      3.504957
  C      -1.270881     -2.826288      3.774119
  C      -0.010932     -3.116068      3.255776
  C       0.666497     -2.189825      2.453015
  C       2.028082     -2.509917      1.867265
  C       2.910344     -3.360420      2.753201
  C       3.318857     -2.897812      4.014412
  C       4.137070     -3.678644      4.831164
  C       4.567787     -4.938182      4.401304
  C       4.166625     -5.409511      3.150835
  C       3.340548     -4.626336      2.337669
  C       0.037453     -0.963451      2.194044
  C      -1.229895     -0.678373      2.707058
  C      -7.747782     -7.725764      4.746772
  C      -7.680830     -6.259176      4.307580
  C      -8.977784     -5.855176      3.549263
  C      -9.170034     -4.368621      3.473681
  C     -10.075667     -3.726150      4.329495
  C     -10.205455     -2.335437      4.337958
  C      -9.421119     -1.535480      3.497432
  C      -9.444360     -0.027550      3.619659
  C      -8.284459      0.429303      4.483217
  C      -8.281444      0.173527      5.864022
  C      -7.171185      0.495383      6.649465
  C      -6.046523      1.089507      6.064861
  C      -6.053036      1.374556      4.698459
  C      -7.162103      1.043390      3.915211
  C      -8.535071     -2.175261      2.614333
  C      -8.416889     -3.568392      2.595188
  C      -3.992941     -7.060564      7.164829
  C      -3.605845     -5.675785      6.636398
  C      -2.309521     -5.096391      7.272884
  C      -0.998685     -5.808115      7.041595
  C      -0.703228     -7.053058      7.618920
  C       0.507944     -7.697131      7.357704
  C       1.469977     -7.123551      6.515266
  C       2.782900     -7.808896      6.247111
  C       3.944567     -7.409960      7.146446
  C       5.118908     -8.178501      7.111647
  C       6.238864     -7.813693      7.857913
  C       6.202547     -6.672169      8.664737
  C       5.039003     -5.903938      8.711495
  C       3.918517     -6.271512      7.960487
  C       1.190640     -5.866226      5.964614
  C      -0.013680     -5.219535      6.236815
  H      -5.469652     -1.340057      1.296439
  H      -3.730766     -0.954103      1.282189
  H      -4.852171      0.054148      2.208424
  H      -5.361554     -1.669483      3.776181
  H      -3.425982     -0.275507      4.241198
  H      -3.387927     -1.867162      5.024305
  H      -1.778266     -3.552837      4.411808
  H       0.466112     -4.067717      3.496641
  H       2.539812     -1.562293      1.632099
  H       1.892555     -3.026119      0.901759
  H       2.987496     -1.915438      4.360550
  H       4.441459     -3.306812      5.811539
  H       5.200647     -5.548371      5.046555
  H       4.497078     -6.390427      2.803367
  H       3.030766     -5.001226      1.358567
  H       0.554664     -0.214755      1.588782
  H      -1.688380      0.291473      2.498639
  H      -6.797954     -8.034949      5.206687
  H      -8.546710     -7.856138      5.489714
  H      -7.962695     -8.400988      3.906765
  H      -7.631841     -5.645709      5.219219
  H      -8.957891     -6.300863      2.542610
  H      -9.832551     -6.306257      4.075094
  H     -10.694702     -4.327409      5.000008
  H     -10.921551     -1.861901      5.013257
  H      -9.372469      0.440038      2.627233
  H     -10.397140      0.288740      4.069255
  H      -9.157477     -0.285225      6.329313
  H      -7.189067      0.297569      7.722965
  H      -5.180409      1.344924      6.676927
  H      -5.190576      1.859992      4.238789
  H      -7.160650      1.267199      2.846398
  H      -7.919103     -1.573848      1.941949
  H      -7.719968     -4.042370      1.903650
  H      -4.988297     -7.337452      6.789028
  H      -3.283745     -7.843426      6.863487
  H      -4.028735     -7.053129      8.263832
  H      -4.395337     -4.977676      6.950337
  H      -2.214226     -4.057153      6.921853
  H      -2.509914     -5.045183      8.356463
  H      -1.418741     -7.523668      8.295620
  H       0.714410     -8.662640      7.826259
  H       3.084439     -7.605524      5.203413
  H       2.651961     -8.899511      6.318757
  H       5.150060     -9.077498      6.490681
  H       7.140633     -8.427584      7.818158
  H       7.074898     -6.388416      9.255672
  H       4.995751     -5.014185      9.342723
  H       3.014770     -5.662928      8.011077
  H       1.935084     -5.381373      5.328493
  H      -0.193100     -4.228895      5.816808
  N      -5.804203     -3.674704      5.468940
  N      -6.967290     -2.772180      5.436747
  H      -7.391716     -2.651282      4.489613
  H      -6.719741     -1.833919      5.795716
  H      -7.700159     -3.144569      6.057812
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.221782909037
  N      -4.432053     -3.348624      2.971109
  C      -3.721679     -3.699477      1.735894
  C      -3.069692     -5.061560      1.885102
  N      -4.009340     -5.984337      2.551230
  C      -5.080440     -6.437078      1.640591
  C      -6.273416     -6.909416      2.449820
  N      -6.512675     -6.000451      3.570175
  Mo     -5.085027     -4.771817      4.205671
  N      -3.708889     -5.708398      5.247078
  C      -2.722057     -6.545619      4.550141
  C      -3.321269     -7.086712      3.261220
  H      -2.401969     -7.390236      5.178108
  H      -1.804922     -5.969084      4.340887
  H      -4.074600     -7.848183      3.502930
  H      -2.551340     -7.550498      2.618882
  H      -7.151484     -6.970506      1.782014
  H      -6.099202     -7.936915      2.818428
  H      -5.366904     -5.571626      1.027376
  H      -4.721639     -7.230256      0.960357
  H      -2.925913     -2.969588      1.524603
  H      -4.405788     -3.678239      0.866656
  H      -2.189026     -4.959627      2.530582
  H      -2.740524     -5.465089      0.910541
  C      -4.650595     -1.048795      1.995260
  C      -4.501191     -1.899889      3.258679
  C      -3.340958     -1.403139      4.167342
  C      -1.956656     -1.655556      3.638074
  C      -1.299370     -2.857500      3.938569
  C      -0.028444     -3.135207      3.438891
  C       0.643694     -2.210538      2.629526
  C       2.024169     -2.507790      2.077387
  C       2.917054     -3.308595      2.998598
  C       3.315458     -2.786085      4.238898
  C       4.152619     -3.512808      5.085601
  C       4.604532     -4.782041      4.710368
  C       4.206354     -5.317036      3.484564
  C       3.369083     -4.583682      2.637393
  C      -0.002893     -1.001131      2.339539
  C      -1.280533     -0.727955      2.833052
  C      -7.865692     -7.748599      4.771202
  C      -7.746582     -6.288003      4.320878
  C      -9.010935     -5.851193      3.525422
  C      -9.133040     -4.359373      3.415333
  C     -10.007020     -3.650434      4.253110
  C     -10.065039     -2.254614      4.228547
  C      -9.239670     -1.514798      3.370114
  C      -9.196536     -0.002514      3.437832
  C      -8.040455      0.446546      4.312764
  C      -8.100563      0.290541      5.707136
  C      -7.006591      0.617694      6.513243
  C      -5.831652      1.111736      5.934934
  C      -5.771587      1.294039      4.552759
  C      -6.867703      0.964147      3.750278
  C      -8.384023     -2.220863      2.508992
  C      -8.334902     -3.618219      2.525681
  C      -4.046354     -7.155707      7.238943
  C      -3.687851     -5.757879      6.724506
  C      -2.403753     -5.164179      7.366465
  C      -1.082518     -5.829346      7.075164
  C      -0.738153     -7.091439      7.583427
  C       0.469882     -7.699225      7.234226
  C       1.373404     -7.073228      6.364478
  C       2.674832     -7.724069      5.979055
  C       3.881945     -7.302660      6.799333
  C       5.075271     -8.031131      6.676052
  C       6.224808     -7.647891      7.366404
  C       6.201442     -6.524364      8.198685
  C       5.016759     -5.800269      8.337306
  C       3.866666     -6.186507      7.642241
  C       1.051092     -5.793893      5.893351
  C      -0.146944     -5.183215      6.256306
  H      -5.469350     -1.421170      1.362984
  H      -3.733930     -1.019771      1.391126
  H      -4.887802     -0.016279      2.285160
  H      -5.414880     -1.738655      3.847293
  H      -3.496518     -0.325548      4.335226
  H      -3.456627     -1.905384      5.140429
  H      -1.801933     -3.579177      4.586101
  H       0.463936     -4.075079      3.697950
  H       2.514585     -1.553394      1.825848
  H       1.917538     -3.053325      1.124566
  H       2.965958     -1.795728      4.540334
  H       4.454299     -3.091204      6.046023
  H       5.253336     -5.351157      5.378027
  H       4.552303     -6.307214      3.182059
  H       3.065533     -5.004972      1.675764
  H       0.510350     -0.253331      1.729745
  H      -1.750637      0.231651      2.604085
  H      -6.938917     -8.075848      5.264081
  H      -8.691653     -7.849499      5.488777
  H      -8.071563     -8.425892      3.930344
  H      -7.705655     -5.667938      5.228925
  H      -8.984638     -6.316511      2.528105
  H      -9.893266     -6.256803      4.041940
  H     -10.657328     -4.203332      4.935574
  H     -10.760333     -1.730592      4.888104
  H      -9.078069      0.419683      2.429759
  H     -10.145950      0.374455      3.846410
  H      -9.016833     -0.087747      6.167123
  H      -7.075760      0.501704      7.596701
  H      -4.976542      1.367803      6.561916
  H      -4.867125      1.698054      4.094442
  H      -6.812116      1.106829      2.668702
  H      -7.741449     -1.668839      1.818861
  H      -7.660746     -4.141404      1.846493
  H      -5.031559     -7.453655      6.853728
  H      -3.315682     -7.919187      6.939614
  H      -4.091225     -7.154998      8.337572
  H      -4.491821     -5.077364      7.040651
  H      -2.342191     -4.111279      7.050554
  H      -2.586960     -5.159009      8.454323
  H      -1.417838     -7.608739      8.263137
  H       0.714361     -8.684624      7.638995
  H       2.890899     -7.485862      4.924047
  H       2.576394     -8.820413      6.033752
  H       5.102071     -8.909270      6.024987
  H       7.143366     -8.226916      7.253831
  H       7.099983     -6.220472      8.738108
  H       4.984213     -4.925598      8.989856
  H       2.947295     -5.609201      7.758644
  H       1.754115     -5.266486      5.243986
  H      -0.366828     -4.178006      5.894015
  N      -5.869691     -3.760399      5.541641
  N      -7.034610     -2.870345      5.510125
  H      -7.444353     -2.733922      4.560053
  H      -6.801287     -1.935480      5.890125
  H      -7.784870     -3.254653      6.103456
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223863453964
  N      -4.411521     -3.305099      2.884649
  C      -3.717559     -3.668515      1.643054
  C      -3.061204     -5.028509      1.794999
  N      -3.991108     -5.945086      2.483824
  C      -5.075878     -6.406587      1.594462
  C      -6.250133     -6.877196      2.430485
  N      -6.472370     -5.961044      3.548208
  Mo     -5.038004     -4.718826      4.144540
  N      -3.644810     -5.645946      5.171039
  C      -2.672495     -6.493457      4.464956
  C      -3.293624     -7.043409      3.190804
  H      -2.344701     -7.333665      5.094706
  H      -1.756819     -5.922427      4.235956
  H      -4.045008     -7.800897      3.451197
  H      -2.536345     -7.514572      2.539100
  H      -7.141245     -6.950678      1.781624
  H      -6.062121     -7.900646      2.804512
  H      -5.376882     -5.546026      0.981164
  H      -4.725814     -7.202597      0.912989
  H      -2.927604     -2.940024      1.408848
  H      -4.414485     -3.660350      0.783657
  H      -2.172199     -4.920157      2.427680
  H      -2.746565     -5.441653      0.819750
  C      -4.661620     -1.013144      1.887247
  C      -4.489103     -1.853998      3.155299
  C      -3.322155     -1.346588      4.045959
  C      -1.942839     -1.604818      3.509959
  C      -1.294923     -2.810390      3.808862
  C      -0.026682     -3.097471      3.309854
  C       0.651330     -2.179941      2.497767
  C       2.026712     -2.492701      1.940785
  C       2.904138     -3.315461      2.857023
  C       3.300182     -2.814956      4.107638
  C       4.116041     -3.567564      4.952889
  C       4.553736     -4.837858      4.563643
  C       4.162347     -5.348312      3.325325
  C       3.341610     -4.591722      2.482175
  C       0.012696     -0.965777      2.206236
  C      -1.262719     -0.683196      2.700487
  C      -7.758995     -7.737620      4.769507
  C      -7.683656     -6.271476      4.329383
  C      -8.979585     -5.860184      3.571776
  C      -9.155454     -4.372169      3.483846
  C     -10.038593     -3.711101      4.349687
  C     -10.155639     -2.319170      4.344641
  C      -9.379362     -1.535878      3.480770
  C      -9.393753     -0.026059      3.577986
  C      -8.234531      0.444687      4.435263
  C      -8.242663      0.228568      5.822991
  C      -7.138678      0.571486      6.608317
  C      -6.007457      1.145032      6.015898
  C      -6.001478      1.388472      4.641670
  C      -7.105798      1.039059      3.859198
  C      -8.513779     -2.194147      2.591245
  C      -8.409095     -3.588474      2.585125
  C      -3.991932     -7.068373      7.179521
  C      -3.604237     -5.684412      6.648923
  C      -2.305479     -5.110128      7.284542
  C      -0.995756     -5.816809      7.033125
  C      -0.698862     -7.074466      7.581421
  C       0.506686     -7.717605      7.292965
  C       1.461182     -7.130043      6.451768
  C       2.767598     -7.814262      6.150526
  C       3.940435     -7.429015      7.040210
  C       5.113453     -8.198340      6.982000
  C       6.238327     -7.851241      7.729288
  C       6.209030     -6.726316      8.559624
  C       5.045830     -5.959594      8.631876
  C       3.920885     -6.308597      7.878496
  C       1.183326     -5.857988      5.934949
  C      -0.015663     -5.213363      6.233166
  H      -5.489118     -1.392229      1.270658
  H      -3.755322     -0.982595      1.268724
  H      -4.900079      0.020057      2.173325
  H      -5.395147     -1.691017      3.757658
  H      -3.474973     -0.268100      4.208244
  H      -3.430650     -1.843547      5.022595
  H      -1.802829     -3.529438      4.454502
  H       0.457664     -4.039437      3.573301
  H       2.530462     -1.542588      1.698571
  H       1.914228     -3.026698      0.982058
  H       2.962084     -1.824070      4.421399
  H       4.413798     -3.164684      5.922927
  H       5.186545     -5.425231      5.230109
  H       4.498278     -6.338346      3.010692
  H       3.040836     -4.996115      1.512043
  H       0.529752     -0.223132      1.593414
  H      -1.726878      0.279013      2.470365
  H      -6.812109     -8.050166      5.233176
  H      -8.561807     -7.863168      5.509056
  H      -7.973584     -8.412353      3.929099
  H      -7.631049     -5.657943      5.240787
  H      -8.966819     -6.314672      2.569051
  H      -9.837085     -6.297309      4.104721
  H     -10.652107     -4.299165      5.036819
  H     -10.856758     -1.831923      5.025881
  H      -9.317941      0.423054      2.577365
  H     -10.346052      0.303582      4.019315
  H      -9.124308     -0.213168      6.294081
  H      -7.166680      0.406473      7.687189
  H      -5.145699      1.416389      6.627247
  H      -5.133449      1.856894      4.174777
  H      -7.094107      1.231045      2.784233
  H      -7.906534     -1.606667      1.898756
  H      -7.728925     -4.075413      1.885807
  H      -4.986265     -7.347379      6.802704
  H      -3.281303     -7.851503      6.882398
  H      -4.030384     -7.057477      8.278401
  H      -4.391900     -4.984793      6.964190
  H      -2.214290     -4.065772      6.947940
  H      -2.498687     -5.075868      8.370117
  H      -1.410594     -7.557299      8.253527
  H       0.714056     -8.694898      7.736032
  H       3.052428     -7.592483      5.106547
  H       2.636084     -8.905986      6.206931
  H       5.141477     -9.082501      6.339646
  H       7.139617     -8.464194      7.669183
  H       7.086240     -6.454455      9.148971
  H       5.008327     -5.082917      9.281495
  H       3.018414     -5.699608      7.947400
  H       1.924341     -5.360629      5.304059
  H      -0.195285     -4.212613      5.838667
  N      -5.804282     -3.689154      5.479553
  N      -6.971292     -2.795868      5.454679
  H      -7.393497     -2.667853      4.507891
  H      -6.732316     -1.858064      5.821658
  H      -7.708074     -3.176712      6.066489
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223722430170
  N      -4.391767     -3.295532      2.942605
  C      -3.681187     -3.652393      1.708892
  C      -3.027836     -5.013146      1.862168
  N      -3.967989     -5.935752      2.528398
  C      -5.036485     -6.393495      1.617429
  C      -6.223950     -6.868712      2.431666
  N      -6.469733     -5.953236      3.545395
  Mo     -5.043279     -4.719474      4.178699
  N      -3.668588     -5.655231      5.220208
  C      -2.681033     -6.495063      4.527156
  C      -3.278942     -7.037663      3.238539
  H      -2.362437     -7.338094      5.158037
  H      -1.763128     -5.919721      4.318938
  H      -4.031769     -7.799474      3.481178
  H      -2.509807     -7.501528      2.595466
  H      -7.103227     -6.945494      1.767255
  H      -6.039729     -7.891645      2.808869
  H      -5.328827     -5.530199      1.003736
  H      -4.673014     -7.185042      0.937931
  H      -2.886327     -2.923957      1.490945
  H      -4.365636     -3.637072      0.839455
  H      -2.150209     -4.907482      2.511474
  H      -2.695231     -5.419455      0.890146
  C      -4.603365     -0.982533      1.982722
  C      -4.449554     -1.848375      3.235611
  C      -3.276648     -1.376985      4.137972
  C      -1.903132     -1.631952      3.585146
  C      -1.269409     -2.857033      3.833599
  C      -0.012561     -3.145570      3.306619
  C       0.669785     -2.208354      2.520696
  C       2.030823     -2.524559      1.932498
  C       2.914229     -3.379769      2.813215
  C       3.324864     -2.923092      4.075786
  C       4.146857     -3.706172      4.886398
  C       4.578604     -4.962706      4.449111
  C       4.174640     -5.428637      3.197483
  C       3.345087     -4.643000      2.390295
  C       0.047668     -0.974426      2.284106
  C      -1.218129     -0.691654      2.802241
  C      -7.778887     -7.731794      4.737925
  C      -7.697964     -6.265832      4.299253
  C      -8.977722     -5.858445      3.513716
  C      -9.159615     -4.371260      3.422941
  C     -10.073917     -3.715244      4.259351
  C     -10.192497     -2.323268      4.256445
  C      -9.389369     -1.535063      3.422160
  C      -9.404571     -0.025112      3.528072
  C      -8.251804      0.442522      4.396381
  C      -8.263939      0.210386      5.781430
  C      -7.163406      0.548036      6.574076
  C      -6.032629      1.133076      5.992345
  C      -6.023013      1.392949      4.621230
  C      -7.123351      1.047880      3.831339
  C      -8.494676     -2.188590      2.558025
  C      -8.385481     -3.582730      2.552206
  C      -4.030117     -7.081915      7.223089
  C      -3.646384     -5.694506      6.698596
  C      -2.355995     -5.112099      7.341828
  C      -1.040713     -5.807114      7.089588
  C      -0.727915     -7.058775      7.642383
  C       0.481334     -7.692170      7.347456
  C       1.420553     -7.103080      6.490217
  C       2.725363     -7.781213      6.172055
  C       3.921200     -7.367760      7.017785
  C       5.122130     -8.081386      6.878018
  C       6.269245     -7.700393      7.572740
  C       6.235567     -6.596526      8.430687
  C       5.045769     -5.884620      8.582962
  C       3.897465     -6.268366      7.883209
  C       1.125949     -5.837247      5.967587
  C      -0.074303     -5.200126      6.276220
  H      -5.435910     -1.336517      1.358082
  H      -3.695971     -0.956188      1.365592
  H      -4.823855      0.049386      2.287186
  H      -5.355271     -1.682909      3.836753
  H      -3.418291     -0.302759      4.334802
  H      -3.384964     -1.903850      5.098854
  H      -1.780071     -3.591722      4.459667
  H       0.459044     -4.104811      3.528020
  H       2.542543     -1.576006      1.701569
  H       1.894287     -3.036484      0.964833
  H       2.992797     -1.942967      4.427195
  H       4.453282     -3.338659      5.867619
  H       5.214435     -5.575333      5.089416
  H       4.505476     -6.407460      2.844571
  H       3.033683     -5.012979      1.410032
  H       0.569216     -0.217734      1.692696
  H      -1.671285      0.284215      2.611089
  H      -6.840738     -8.042338      5.220103
  H      -8.595277     -7.859380      5.462122
  H      -7.975874     -8.407157      3.893426
  H      -7.666643     -5.652173      5.211735
  H      -8.942305     -6.312224      2.511148
  H      -9.844550     -6.299755      4.027708
  H     -10.707765     -4.306682      4.924708
  H     -10.916069     -1.839846      4.916610
  H      -9.320754      0.429358      2.530519
  H     -10.360586      0.301852      3.963161
  H      -9.145369     -0.240280      6.244574
  H      -7.193810      0.369690      7.650744
  H      -5.173738      1.399656      6.609701
  H      -5.154526      1.868831      4.162560
  H      -7.108394      1.250693      2.758366
  H      -7.864686     -1.596806      1.890176
  H      -7.681444     -4.066886      1.874976
  H      -5.020767     -7.363952      6.839215
  H      -3.314133     -7.860935      6.927994
  H      -4.074926     -7.074598      8.321733
  H      -4.441248     -4.999769      7.006432
  H      -2.271961     -4.066827      7.006333
  H      -2.552745     -5.080404      8.426838
  H      -1.430097     -7.545580      8.321606
  H       0.700273     -8.665954      7.792693
  H       2.982149     -7.580865      5.116381
  H       2.605409     -8.872901      6.252961
  H       5.153227     -8.949555      6.214433
  H       7.191911     -8.270833      7.450700
  H       7.130635     -6.299049      8.979351
  H       5.004429     -5.025423      9.255263
  H       2.974167     -5.702078      8.013375
  H       1.854522     -5.340167      5.322613
  H      -0.268154     -4.204748      5.874356
  N      -5.833021     -3.697864      5.507878
  N      -6.996654     -2.798976      5.455884
  H      -7.408660     -2.684940      4.502968
  H      -6.756011     -1.857521      5.812338
  H      -7.737882     -3.168857      6.068432
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223839572776
  N      -4.402594     -3.297859      2.889145
  C      -3.693746     -3.658720      1.655478
  C      -3.039337     -5.019219      1.813457
  N      -3.977118     -5.935997      2.491669
  C      -5.051482     -6.396913      1.589181
  C      -6.235505     -6.869912      2.410281
  N      -6.469708     -5.958344      3.529159
  Mo     -5.044261     -4.713031      4.139472
  N      -3.663032     -5.637291      5.185282
  C      -2.682359     -6.484085      4.489512
  C      -3.288510     -7.034279      3.208077
  H      -2.360936     -7.324264      5.122753
  H      -1.764606     -5.912377      4.270879
  H      -4.043562     -7.791014      3.459851
  H      -2.523733     -7.506590      2.565999
  H      -7.119085     -6.940625      1.750865
  H      -6.051938     -7.894930      2.782216
  H      -5.345817     -5.535400      0.973954
  H      -4.693069     -7.191472      0.910397
  H      -2.900623     -2.929947      1.432796
  H      -4.379646     -3.648682      0.787242
  H      -2.156828     -4.911711      2.455545
  H      -2.714956     -5.431713      0.841220
  C      -4.643321     -0.997802      1.905426
  C      -4.473525     -1.848120      3.167438
  C      -3.302910     -1.352058      4.060532
  C      -1.924935     -1.610605      3.520715
  C      -1.280731     -2.822448      3.803021
  C      -0.014720     -3.107937      3.296439
  C       0.665493     -2.181698      2.496534
  C       2.040202     -2.489132      1.934903
  C       2.911241     -3.337265      2.833619
  C       3.304012     -2.868378      4.097365
  C       4.112893     -3.644443      4.927870
  C       4.548962     -4.905855      4.509255
  C       4.161695     -5.384435      3.257052
  C       3.345660     -4.605548      2.429924
  C       0.031031     -0.961257      2.222663
  C      -1.242904     -0.681298      2.721614
  C      -7.751116     -7.751220      4.730922
  C      -7.681399     -6.280692      4.305036
  C      -8.978346     -5.868537      3.549444
  C      -9.159889     -4.380490      3.474711
  C     -10.040150     -3.729064      4.350829
  C     -10.155817     -2.336939      4.363046
  C      -9.383910     -1.544072      3.503695
  C      -9.391048     -0.035288      3.620660
  C      -8.214038      0.420738      4.461833
  C      -8.192110      0.181195      5.845587
  C      -7.068297      0.504048      6.611277
  C      -5.947341      1.081504      6.003146
  C      -5.971347      1.348880      4.633648
  C      -7.095165      1.019019      3.870876
  C      -8.523566     -2.192847      2.602227
  C      -8.417228     -3.586898      2.581774
  C      -4.022295     -7.053713      7.195427
  C      -3.633384     -5.670908      6.662792
  C      -2.338969     -5.091485      7.301530
  C      -1.027696     -5.796034      7.054558
  C      -0.725076     -7.047800      7.612911
  C       0.480900     -7.690119      7.324816
  C       1.428162     -7.109425      6.470681
  C       2.732976     -7.795776      6.165114
  C       3.910482     -7.392823      7.039854
  C       5.077249     -8.172892      7.007697
  C       6.204710     -7.809807      7.743652
  C       6.184181     -6.657161      8.535312
  C       5.028328     -5.876940      8.578185
  C       3.900303     -6.243339      7.837957
  C       1.144847     -5.842668      5.943970
  C      -0.052929     -5.196918      6.245187
  H      -5.472236     -1.369073      1.286063
  H      -3.736628     -0.966047      1.287318
  H      -4.878513      0.034141      2.199399
  H      -5.377529     -1.684425      3.771886
  H      -3.451309     -0.274191      4.230915
  H      -3.412360     -1.855758      5.033608
  H      -1.789928     -3.548627      4.439946
  H       0.467191     -4.055264      3.545771
  H       2.548782     -1.535645      1.717570
  H       1.927301     -2.998776      0.963141
  H       2.967587     -1.884514      4.433665
  H       4.406803     -3.266789      5.909013
  H       5.175146     -5.512259      5.164723
  H       4.495773     -6.367643      2.920068
  H       3.047385     -4.985273      1.449287
  H       0.549532     -0.212439      1.618643
  H      -1.704254      0.285226      2.504223
  H      -6.803496     -8.064531      5.192500
  H      -8.554220     -7.887381      5.468352
  H      -7.961904     -8.418604      3.883567
  H      -7.633210     -5.675280      5.222033
  H      -8.962892     -6.314565      2.542976
  H      -9.834290     -6.313502      4.078224
  H     -10.649970     -4.324603      5.034810
  H     -10.852371     -1.857050      5.054100
  H      -9.330080      0.425524      2.624339
  H     -10.334146      0.293357      4.081923
  H      -9.065022     -0.264607      6.329002
  H      -7.072537      0.319987      7.687396
  H      -5.070143      1.336927      6.599146
  H      -5.110788      1.819018      4.154765
  H      -7.105992      1.227921      2.799007
  H      -7.917310     -1.598048      1.915333
  H      -7.738172     -4.065604      1.875727
  H      -5.013531     -7.335667      6.812836
  H      -3.308526     -7.836625      6.905327
  H      -4.068199     -7.039367      8.293960
  H      -4.423789     -4.971076      6.970966
  H      -2.249062     -4.048815      6.959512
  H      -2.534660     -5.052006      8.386498
  H      -1.432015     -7.526165      8.293170
  H       0.692752     -8.663063      7.775355
  H       3.007316     -7.587682      5.115949
  H       2.604407     -8.886852      6.238936
  H       5.098750     -9.077862      6.394823
  H       7.101135     -8.431547      7.704589
  H       7.063196     -6.372696      9.115947
  H       4.998493     -4.977368      9.196106
  H       3.003264     -5.624033      7.883639
  H       1.880787     -5.349602      5.304205
  H      -0.238099     -4.200281      5.842064
  N      -5.826734     -3.688131      5.466897
  N      -6.996643     -2.799256      5.432452
  H      -7.411747     -2.674829      4.482307
  H      -6.762171     -1.858765      5.796538
  H      -7.734823     -3.180276      6.041812
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223375301280
  N      -4.429358     -3.338490      2.887027
  C      -3.758417     -3.706175      1.633858
  C      -3.109798     -5.070809      1.773291
  N      -4.035854     -5.982140      2.473894
  C      -5.137042     -6.433608      1.599661
  C      -6.304000     -6.894095      2.451636
  N      -6.504380     -5.974516      3.571080
  Mo     -5.048656     -4.750243      4.152908
  N      -3.649119     -5.692713      5.155874
  C      -2.692352     -6.545006      4.434506
  C      -3.335324     -7.086770      3.167275
  H      -2.363254     -7.389895      5.057218
  H      -1.775367     -5.980694      4.195730
  H      -4.087699     -7.840270      3.436272
  H      -2.590693     -7.560677      2.503093
  H      -7.204262     -6.960131      1.814723
  H      -6.120256     -7.918745      2.824188
  H      -5.439327     -5.570156      0.991108
  H      -4.803392     -7.232084      0.912865
  H      -2.967522     -2.982867      1.386767
  H      -4.470134     -3.692313      0.786720
  H      -2.210527     -4.969764      2.392147
  H      -2.812463     -5.484182      0.792643
  C      -4.686974     -1.056857      1.873693
  C      -4.512966     -1.885673      3.149060
  C      -3.353264     -1.360675      4.040472
  C      -1.969314     -1.612313      3.512816
  C      -1.308557     -2.804152      3.838285
  C      -0.036788     -3.088111      3.346993
  C       0.632124     -2.180736      2.516246
  C       2.009128     -2.496040      1.965874
  C       2.897575     -3.277537      2.907936
  C       3.289652     -2.730732      4.140202
  C       4.114181     -3.445306      5.009543
  C       4.563540     -4.724124      4.664241
  C       4.176343     -5.280466      3.444473
  C       3.347962     -4.561251      2.576247
  C      -0.017748     -0.978953      2.200520
  C      -1.296390     -0.698899      2.688503
  C      -7.816987     -7.722814      4.808627
  C      -7.717614     -6.261132      4.358224
  C      -9.006548     -5.832326      3.599087
  C      -9.153104     -4.342061      3.494064
  C     -10.036007     -3.653593      4.338646
  C     -10.128762     -2.259791      4.312648
  C      -9.323934     -1.501603      3.452357
  C      -9.311932      0.009843      3.528139
  C      -8.158350      0.476775      4.395416
  C      -8.193458      0.288456      5.786904
  C      -7.098445      0.631649      6.584799
  C      -5.948808      1.176817      6.001376
  C      -5.915134      1.392001      4.622988
  C      -7.010824      1.042740      3.828167
  C      -8.456172     -2.187184      2.585782
  C      -8.379619     -3.583340      2.596710
  C      -3.984440     -7.150733      7.139759
  C      -3.606654     -5.754768      6.633960
  C      -2.315917     -5.179944      7.286293
  C      -0.996111     -5.863147      7.024872
  C      -0.690287     -7.136856      7.528814
  C       0.526253     -7.754336      7.229440
  C       1.483618     -7.122396      6.424368
  C       2.800497     -7.778469      6.108922
  C       3.967192     -7.406676      7.012360
  C       5.173288     -8.112748      6.877972
  C       6.295400     -7.768607      7.630452
  C       6.230785     -6.710454      8.542518
  C       5.034065     -6.009925      8.693121
  C       3.911625     -6.355298      7.933868
  C       1.197805     -5.832933      5.956921
  C      -0.012893     -5.215735      6.264457
  H      -5.510233     -1.447336      1.258407
  H      -3.779453     -1.026136      1.256862
  H      -4.932477     -0.022725      2.150295
  H      -5.422576     -1.724293      3.745652
  H      -3.516449     -0.282078      4.192008
  H      -3.461073     -1.848810      5.021637
  H      -1.809311     -3.513868      4.499405
  H       0.456683     -4.020250      3.628011
  H       2.502376     -1.550174      1.688259
  H       1.899150     -3.065708      1.027529
  H       2.941624     -1.733167      4.420347
  H       4.408410     -3.006553      5.964975
  H       5.201423     -5.282944      5.350404
  H       4.521453     -6.277500      3.163511
  H       3.050261     -5.001622      1.620910
  H       0.492851     -0.243717      1.573523
  H      -1.770197      0.253616      2.438617
  H      -6.874572     -8.047717      5.272887
  H      -8.620323     -7.829805      5.550484
  H      -8.044617     -8.399421      3.973211
  H      -7.652760     -5.642577      5.265632
  H      -9.003892     -6.297628      2.601173
  H      -9.871668     -6.247000      4.137704
  H     -10.671083     -4.221288      5.023292
  H     -10.831761     -1.751355      4.976294
  H      -9.214107      0.441876      2.521837
  H     -10.264724      0.362902      3.949960
  H      -9.090204     -0.129837      6.251136
  H      -7.147797      0.489178      7.666151
  H      -5.094011      1.448033      6.622449
  H      -5.032043      1.837871      4.162200
  H      -6.976813      1.212000      2.749772
  H      -7.827127     -1.619585      1.896030
  H      -7.699313     -4.091959      1.913082
  H      -4.976355     -7.430145      6.756967
  H      -3.267697     -7.923310      6.829949
  H      -4.023801     -7.159117      8.238648
  H      -4.400784     -5.067714      6.960093
  H      -2.235782     -4.126769      6.975173
  H      -2.514312     -5.173542      8.371456
  H      -1.404273     -7.653846      8.172614
  H       0.740309     -8.745971      7.635917
  H       3.086934     -7.519205      5.074092
  H       2.683712     -8.873413      6.127205
  H       5.229636     -8.944566      6.170710
  H       7.222688     -8.331941      7.510314
  H       7.106181     -6.441291      9.135783
  H       4.968140     -5.187668      9.408343
  H       2.982908     -5.797851      8.063896
  H       1.942194     -5.300816      5.358848
  H      -0.199093     -4.200576      5.912376
  N      -5.786943     -3.719251      5.503252
  N      -6.945430     -2.815323      5.491119
  H      -7.382182     -2.690294      4.550766
  H      -6.691587     -1.877444      5.848354
  H      -7.674934     -3.185096      6.118345
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223901507066
  N      -4.402464     -3.310324      2.901186
  C      -3.702948     -3.675436      1.663371
  C      -3.053077     -5.037969      1.817932
  N      -3.990420     -5.951878      2.500058
  C      -5.071312     -6.408770      1.603645
  C      -6.252177     -6.875572      2.432490
  N      -6.479337     -5.958176      3.548469
  Mo     -5.043015     -4.722998      4.155253
  N      -3.660061     -5.656431      5.189186
  C      -2.685145     -6.505311      4.488504
  C      -3.300344     -7.052889      3.210194
  H      -2.362891     -7.346553      5.119727
  H      -1.767018     -5.935794      4.265693
  H      -4.055319     -7.808439      3.465763
  H      -2.540688     -7.525702      2.562415
  H      -7.139421     -6.947159      1.778123
  H      -6.069364     -7.899298      2.808177
  H      -5.365842     -5.546868      0.989079
  H      -4.719704     -7.205523      0.923889
  H      -2.908275     -2.950146      1.434778
  H      -4.394776     -3.663095      0.799868
  H      -2.167455     -4.933338      2.456145
  H      -2.733807     -5.451332      0.844308
  C      -4.634999     -1.014397      1.907848
  C      -4.474581     -1.859611      3.174314
  C      -3.310298     -1.360206      4.073393
  C      -1.929584     -1.620833      3.541599
  C      -1.286139     -2.830085      3.837146
  C      -0.017578     -3.119199      3.339440
  C       0.664893     -2.200266      2.532464
  C       2.039405     -2.516432      1.975415
  C       2.918171     -3.335352      2.894190
  C       3.312603     -2.831022      4.143740
  C       4.131624     -3.578717      4.990162
  C       4.575367     -4.847421      4.602792
  C       4.186318     -5.361256      3.365161
  C       3.361081     -4.610239      2.521361
  C       0.031029     -0.982898      2.245154
  C      -1.244407     -0.698119      2.737952
  C      -7.774227     -7.733956      4.761675
  C      -7.695371     -6.267675      4.322861
  C      -8.987151     -5.855856      3.558781
  C      -9.163317     -4.368022      3.468685
  C     -10.052537     -3.706099      4.327544
  C     -10.167526     -2.313878      4.322401
  C      -9.384300     -1.531100      3.464341
  C      -9.393508     -0.021196      3.563862
  C      -8.227540      0.447703      4.413149
  C      -8.219676      0.219877      5.799095
  C      -7.108531      0.560768      6.575298
  C      -5.986470      1.144687      5.975751
  C      -5.996470      1.399897      4.603814
  C      -7.107524      1.051661      3.830379
  C      -8.514276     -2.190450      2.579862
  C      -8.410500     -3.584887      2.574791
  C      -4.016864     -7.081616      7.194470
  C      -3.628770     -5.696349      6.667287
  C      -2.333951     -5.119741      7.307725
  C      -1.021961     -5.819337      7.050981
  C      -0.717193     -7.078189      7.591696
  C       0.489440     -7.714908      7.293243
  C       1.435591     -7.120364      6.447566
  C       2.740194     -7.800069      6.129891
  C       3.929023     -7.400349      6.991685
  C       5.121579     -8.132200      6.875201
  C       6.261376     -7.767408      7.590505
  C       6.228297     -6.662077      8.446688
  C       5.046502     -5.932416      8.576175
  C       3.905993     -6.299497      7.855164
  C       1.149920     -5.846679      5.938717
  C      -0.048990     -5.207699      6.248797
  H      -5.460097     -1.388167      1.284842
  H      -3.724733     -0.985885      1.295004
  H      -4.870817      0.018865      2.196009
  H      -5.383592     -1.694311      3.770965
  H      -3.460425     -0.282059      4.240136
  H      -3.424772     -1.861351      5.047208
  H      -1.797759     -3.550351      4.478667
  H       0.463142     -4.064316      3.598651
  H       2.543499     -1.567878      1.728137
  H       1.925426     -3.055045      1.019451
  H       2.970740     -1.840896      4.455707
  H       4.427204     -3.173305      5.959751
  H       5.209341     -5.431901      5.270658
  H       4.526957     -6.350064      3.051647
  H       3.062256     -5.017203      1.551775
  H       0.551720     -0.239601      1.636222
  H      -1.705228      0.266286      2.510323
  H      -6.830114     -8.047321      5.230329
  H      -8.581054     -7.859587      5.496832
  H      -7.984708     -8.407929      3.919563
  H      -7.647244     -5.655018      5.235159
  H      -8.970371     -6.311500      2.556605
  H      -9.847002     -6.292213      4.088565
  H     -10.671071     -4.293397      5.010809
  H     -10.871986     -1.826030      4.999784
  H      -9.323199      0.428530      2.563051
  H     -10.342126      0.310647      4.011448
  H      -9.094463     -0.229411      6.276013
  H      -7.123990      0.386234      7.652923
  H      -5.119375      1.414602      6.580117
  H      -5.135376      1.875628      4.131416
  H      -7.107895      1.252229      2.756862
  H      -7.900563     -1.603358      1.892861
  H      -7.725849     -4.072631      1.880417
  H      -5.009102     -7.361312      6.812792
  H      -3.303999     -7.863601      6.899759
  H      -4.060218     -7.072000      8.293173
  H      -4.418995     -4.998209      6.979294
  H      -2.246723     -4.073855      6.974878
  H      -2.527728     -5.090421      8.393366
  H      -1.423166     -7.567196      8.265382
  H       0.703100     -8.693714      7.729939
  H       3.005096     -7.587277      5.078881
  H       2.615429     -8.892050      6.197807
  H       5.152889     -9.000907      6.212261
  H       7.177637     -8.351441      7.485544
  H       7.117370     -6.376923      9.011446
  H       5.005941     -5.071635      9.246524
  H       2.988976     -5.719645      7.968628
  H       1.884952     -5.343985      5.305259
  H      -0.236258     -4.205948      5.859788
  N      -5.813694     -3.692175      5.487050
  N      -6.977224     -2.794388      5.451659
  H      -7.394537     -2.670818      4.502278
  H      -6.735640     -1.855108      5.813581
  H      -7.716881     -3.168692      6.063819
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223404503174
  N      -4.415364     -3.286795      2.924737
  C      -3.699216     -3.630700      1.690636
  C      -3.029944     -4.984942      1.840740
  N      -3.959114     -5.918036      2.508705
  C      -5.025534     -6.384651      1.599583
  C      -6.207966     -6.874991      2.413077
  N      -6.455664     -5.972243      3.536272
  Mo     -5.044194     -4.719067      4.162132
  N      -3.656403     -5.636815      5.204745
  C      -2.663448     -6.466301      4.505851
  C      -3.259436     -7.013782      3.218519
  H      -2.333464     -7.307078      5.133827
  H      -1.752259     -5.881374      4.294402
  H      -4.005973     -7.781408      3.462449
  H      -2.487435     -7.471953      2.574807
  H      -7.088002     -6.949952      1.749362
  H      -6.016285     -7.900511      2.779373
  H      -5.326947     -5.522218      0.989081
  H      -4.656310     -7.170680      0.916702
  H      -2.913174     -2.891779      1.476077
  H      -4.382409     -3.621285      0.820236
  H      -2.151058     -4.871943      2.487186
  H      -2.697078     -5.386235      0.866721
  C      -4.677573     -0.977157      1.966541
  C      -4.495893     -1.840687      3.217749
  C      -3.320707     -1.352114      4.107607
  C      -1.948877     -1.605558      3.550687
  C      -1.314947     -2.831598      3.791750
  C      -0.058475     -3.116774      3.262125
  C       0.623190     -2.175459      2.481187
  C       1.987309     -2.483123      1.894854
  C       2.858473     -3.366003      2.759490
  C       3.263492     -2.941495      4.035011
  C       4.071259     -3.750711      4.834384
  C       4.494723     -5.001106      4.371948
  C       4.095495     -5.435411      3.107458
  C       3.279833     -4.623906      2.311916
  C      -0.000539     -0.940939      2.249164
  C      -1.266586     -0.662147      2.768608
  C      -7.760956     -7.766695      4.712619
  C      -7.678605     -6.294744      4.294099
  C      -8.961014     -5.871550      3.520842
  C      -9.124689     -4.381523      3.440075
  C     -10.019298     -3.717805      4.292137
  C     -10.122152     -2.324345      4.295444
  C      -9.320015     -1.542389      3.453956
  C      -9.321279     -0.032262      3.556878
  C      -8.168158      0.428711      4.428152
  C      -8.192970      0.211975      5.815664
  C      -7.094481      0.544967      6.613191
  C      -5.951740      1.108598      6.033332
  C      -5.929191      1.353253      4.659626
  C      -7.028470      1.014791      3.865366
  C      -8.441056     -2.203251      2.579552
  C      -8.349823     -3.598354      2.565343
  C      -4.014917     -7.068960      7.204999
  C      -3.630969     -5.681048      6.682049
  C      -2.340185     -5.100749      7.326858
  C      -1.027874     -5.805609      7.085507
  C      -0.728144     -7.057191      7.645640
  C       0.480423     -7.698525      7.365889
  C       1.432662     -7.117468      6.517735
  C       2.740509     -7.801278      6.221425
  C       3.918350     -7.375971      7.084715
  C       5.110255     -8.114621      7.014680
  C       6.238646     -7.727261      7.736357
  C       6.194215     -6.591401      8.551314
  C       5.013033     -5.853616      8.632947
  C       3.883939     -6.244216      7.906592
  C       1.151754     -5.851177      5.988536
  C      -0.048585     -5.206427      6.281317
  H      -5.508339     -1.345729      1.347997
  H      -3.774912     -0.933404      1.343308
  H      -4.916623      0.049951      2.274100
  H      -5.397003     -1.688677      3.829536
  H      -3.468380     -0.276728      4.293718
  H      -3.421445     -1.869634      5.074352
  H      -1.826218     -3.571041      4.411599
  H       0.415334     -4.076062      3.479139
  H       2.504747     -1.530135      1.697100
  H       1.856880     -2.965098      0.911250
  H       2.936980     -1.966665      4.405595
  H       4.374218     -3.407832      5.825487
  H       5.119617     -5.633928      5.003118
  H       4.419506     -6.409653      2.736251
  H       2.971327     -4.969433      1.321874
  H       0.519409     -0.181193      1.660222
  H      -1.720560      0.314268      2.582077
  H      -6.821257     -8.086331      5.185872
  H      -8.574696     -7.902355      5.438381
  H      -7.963108     -8.429528      3.859576
  H      -7.640900     -5.693085      5.214115
  H      -8.935348     -6.319328      2.515359
  H      -9.829001     -6.306899      4.037893
  H     -10.653357     -4.304512      4.961555
  H     -10.833425     -1.835055      4.964605
  H      -9.228220      0.417734      2.558069
  H     -10.275991      0.306591      3.985868
  H      -9.083529     -0.222123      6.277154
  H      -7.135561      0.379625      7.691619
  H      -5.093953      1.371043      6.654003
  H      -5.051304      1.812459      4.201991
  H      -7.002865      1.206269      2.790463
  H      -7.811923     -1.617139      1.905822
  H      -7.658189     -4.086600      1.878276
  H      -5.004242     -7.352575      6.818841
  H      -3.297405     -7.847143      6.911402
  H      -4.062859     -7.061790      8.303499
  H      -4.425164     -4.986704      6.992953
  H      -2.249225     -4.058031      6.985355
  H      -2.540826     -5.061596      8.410932
  H      -1.438949     -7.535881      8.321661
  H       0.690086     -8.671059      7.818324
  H       3.012110     -7.609110      5.168617
  H       2.618543     -8.891986      6.312830
  H       5.151032     -9.005390      6.382236
  H       7.155276     -8.316015      7.666966
  H       7.074608     -6.287441      9.119835
  H       4.964355     -4.967795      9.269241
  H       2.967590     -5.656648      7.980365
  H       1.892281     -5.357456      5.354474
  H      -0.231886     -4.210284      5.876377
  N      -5.843710     -3.714309      5.495033
  N      -7.024198     -2.839317      5.458088
  H      -7.439101     -2.720069      4.507298
  H      -6.801844     -1.895876      5.822645
  H      -7.758087     -3.229714      6.066631
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223921437536
  N      -4.400301     -3.306923      2.908206
  C      -3.699258     -3.666826      1.669764
  C      -3.049542     -5.030172      1.819728
  N      -3.987838     -5.946441      2.497619
  C      -5.066363     -6.400850      1.596971
  C      -6.249820     -6.870803      2.420411
  N      -6.479269     -5.958582      3.539976
  Mo     -5.045005     -4.724863      4.154222
  N      -3.665330     -5.661181      5.190298
  C      -2.687971     -6.506577      4.488448
  C      -3.299304     -7.049564      3.206334
  H      -2.366918     -7.350322      5.117048
  H      -1.769560     -5.935750      4.270491
  H      -4.054992     -7.805953      3.457216
  H      -2.537790     -7.520344      2.559266
  H      -7.135090     -6.938210      1.762915
  H      -6.069173     -7.896604      2.791511
  H      -5.359375     -5.536776      0.984712
  H      -4.712688     -7.194978      0.915220
  H      -2.904239     -2.940609      1.445348
  H      -4.389724     -3.650866      0.805209
  H      -2.164362     -4.928114      2.458907
  H      -2.729849     -5.440016      0.844799
  C      -4.634690     -1.005222      1.928935
  C      -4.467094     -1.857561      3.189678
  C      -3.294688     -1.365281      4.082738
  C      -1.918291     -1.625719      3.539642
  C      -1.275280     -2.838244      3.822039
  C      -0.012818     -3.128214      3.309368
  C       0.664906     -2.205963      2.502569
  C       2.033157     -2.522362      1.930601
  C       2.912571     -3.360380      2.831080
  C       3.317850     -2.877064      4.085454
  C       4.134647     -3.643680      4.916946
  C       4.565529     -4.910482      4.509299
  C       4.166110     -5.403206      3.266412
  C       3.342910     -4.633352      2.437782
  C       0.032647     -0.984234      2.230204
  C      -1.237561     -0.699386      2.736153
  C      -7.782772     -7.736989      4.739928
  C      -7.698913     -6.268838      4.308480
  C      -8.986438     -5.850755      3.540424
  C      -9.158022     -4.362035      3.455384
  C     -10.052093     -3.701160      4.310029
  C     -10.162263     -2.308485      4.310749
  C      -9.368354     -1.524273      3.463846
  C      -9.371101     -0.014797      3.571488
  C      -8.212996      0.442787      4.437620
  C      -8.226309      0.213064      5.823213
  C      -7.122293      0.541218      6.614965
  C      -5.985882      1.113631      6.031465
  C      -5.974699      1.370920      4.659897
  C      -7.078972      1.036018      3.871080
  C      -8.492775     -2.182400      2.583916
  C      -8.394474     -3.577175      2.572182
  C      -4.021426     -7.096965      7.187396
  C      -3.637908     -5.707615      6.668009
  C      -2.348195     -5.126843      7.315172
  C      -1.031267     -5.818579      7.062411
  C      -0.720247     -7.075788      7.603477
  C       0.492295     -7.703649      7.310294
  C       1.437871     -7.102049      6.468874
  C       2.749523     -7.771821      6.157600
  C       3.927201     -7.361979      7.029293
  C       5.118051     -8.100965      6.947615
  C       6.247227     -7.726627      7.675024
  C       6.204679     -6.603840      8.507679
  C       5.024233     -5.866400      8.602075
  C       3.894492     -6.243580      7.869700
  C       1.145620     -5.830096      5.959709
  C      -0.058807     -5.199454      6.265491
  H      -5.465233     -1.373452      1.309864
  H      -3.728668     -0.975618      1.309817
  H      -4.866100      0.027035      2.224414
  H      -5.371001     -1.692906      3.794081
  H      -3.440822     -0.287531      4.255725
  H      -3.403365     -1.870944      5.054896
  H      -1.782874     -3.561387      4.463593
  H       0.467434     -4.076702      3.557040
  H       2.541283     -1.573095      1.694534
  H       1.908866     -3.045440      0.967363
  H       2.985292     -1.889044      4.413539
  H       4.438183     -3.254829      5.890820
  H       5.197279     -5.510044      5.165822
  H       4.496452     -6.390430      2.937381
  H       3.035027     -5.024276      1.464487
  H       0.549818     -0.238436      1.621332
  H      -1.697907      0.267599      2.518725
  H      -6.840943     -8.055266      5.209876
  H      -8.592131     -7.864202      5.472048
  H      -7.992378     -8.406317      3.893852
  H      -7.653132     -5.660173      5.223531
  H      -8.965784     -6.302426      2.536529
  H      -9.850005     -6.286993      4.064169
  H     -10.678487     -4.289600      4.985095
  H     -10.870668     -1.821355      4.984513
  H      -9.285630      0.439547      2.573955
  H     -10.323282      0.320397      4.008861
  H      -9.112013     -0.227862      6.287605
  H      -7.154183      0.365312      7.692004
  H      -5.124058      1.372999      6.647843
  H      -5.101911      1.837289      4.199786
  H      -7.062321      1.237313      2.797823
  H      -7.870053     -1.594241      1.906024
  H      -7.704941     -4.063710      1.881838
  H      -5.011076     -7.379314      6.800999
  H      -3.304093     -7.874294      6.891111
  H      -4.068535     -7.092864      8.285977
  H      -4.432374     -5.014548      6.980789
  H      -2.264927     -4.079861      6.984792
  H      -2.546207     -5.100455      8.400107
  H      -1.425541     -7.570109      8.273988
  H       0.710838     -8.681199      7.747427
  H       3.019525     -7.554614      5.109002
  H       2.632948     -8.864822      6.223670
  H       5.156931     -8.982386      6.302109
  H       7.162650     -8.316175      7.597073
  H       7.085444     -6.310650      9.081267
  H       4.976620     -4.991441      9.253327
  H       2.978451     -5.657192      7.954638
  H       1.879919     -5.321490      5.330166
  H      -0.251056     -4.198392      5.877209
  N      -5.819342     -3.701984      5.489078
  N      -6.984035     -2.805477      5.458016
  H      -7.403946     -2.681696      4.509889
  H      -6.741611     -1.865858      5.818838
  H      -7.720446     -3.180680      6.073216
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223815730599
  N      -4.413703     -3.309304      2.901053
  C      -3.714163     -3.674542      1.663374
  C      -3.058656     -5.033972      1.820088
  N      -3.991274     -5.950970      2.504764
  C      -5.072029     -6.414033      1.611158
  C      -6.249276     -6.883580      2.443776
  N      -6.479288     -5.962745      3.556525
  Mo     -5.045703     -4.722268      4.159252
  N      -3.657469     -5.649001      5.191746
  C      -2.680362     -6.496082      4.492108
  C      -3.295166     -7.048027      3.215261
  H      -2.354543     -7.334745      5.124910
  H      -1.764560     -5.923706      4.267458
  H      -4.046271     -7.806579      3.473154
  H      -2.534618     -7.518333      2.566689
  H      -7.137489     -6.962720      1.791661
  H      -6.060429     -7.904734      2.823481
  H      -5.371520     -5.554829      0.995189
  H      -4.718370     -7.210859      0.932578
  H      -2.922622     -2.946623      1.432079
  H      -4.407212     -3.666772      0.800752
  H      -2.172998     -4.923855      2.457388
  H      -2.737976     -5.447813      0.847129
  C      -4.650726     -1.015923      1.901545
  C      -4.495429     -1.858303      3.170338
  C      -3.340716     -1.351532      4.077316
  C      -1.955835     -1.604067      3.553015
  C      -1.312688     -2.814773      3.843401
  C      -0.041108     -3.098762      3.351048
  C       0.646135     -2.171683      2.557526
  C       2.025667     -2.482741      2.011294
  C       2.899346     -3.297874      2.938591
  C       3.271969     -2.796562      4.196027
  C       4.083929     -3.542300      5.050877
  C       4.542972     -4.805685      4.664135
  C       4.176106     -5.316198      3.418435
  C       3.357208     -4.567582      2.566334
  C       0.013075     -0.952704      2.276234
  C      -1.266810     -0.674118      2.761316
  C      -7.768292     -7.740109      4.773707
  C      -7.693256     -6.274149      4.333432
  C      -8.988167     -5.864083      3.574312
  C      -9.162241     -4.376304      3.478223
  C     -10.044908     -3.707455      4.338365
  C     -10.153988     -2.314641      4.328521
  C      -9.373107     -1.538429      3.462373
  C      -9.375667     -0.027901      3.554485
  C      -8.190830      0.442866      4.376325
  C      -8.147497      0.209692      5.760750
  C      -7.018443      0.551719      6.510231
  C      -5.913945      1.142328      5.885155
  C      -5.959227      1.403059      4.515050
  C      -7.088238      1.053938      3.768380
  C      -8.511024     -2.204922      2.575531
  C      -8.411081     -3.599580      2.577245
  C      -4.019859     -7.071640      7.198197
  C      -3.627121     -5.687977      6.670259
  C      -2.330321     -5.116813      7.311443
  C      -1.023010     -5.827231      7.060323
  C      -0.731486     -7.088450      7.602332
  C       0.470166     -7.736429      7.307495
  C       1.423790     -7.151486      6.463731
  C       2.720085     -7.845159      6.145388
  C       3.926806     -7.438551      6.979290
  C       5.134095     -8.130780      6.791077
  C       6.290917     -7.756324      7.472673
  C       6.261238     -6.681672      8.367454
  C       5.065708     -5.992094      8.568187
  C       3.907435     -6.368754      7.880683
  C       1.151869     -5.874836      5.954399
  C      -0.041683     -5.224472      6.261383
  H      -5.468339     -1.395637      1.272345
  H      -3.736015     -0.982425      1.295609
  H      -4.895088      0.016096      2.186882
  H      -5.409822     -1.697395      3.759606
  H      -3.498723     -0.274639      4.244874
  H      -3.457866     -1.855054      5.049607
  H      -1.827339     -3.540391      4.476397
  H       0.439017     -4.045536      3.605410
  H       2.528651     -1.533146      1.765815
  H       1.920648     -3.024310      1.055962
  H       2.917759     -1.810797      4.508002
  H       4.361416     -3.139987      6.027064
  H       5.171035     -5.388970      5.338457
  H       4.528823     -6.300822      3.105004
  H       3.075137     -4.972264      1.590824
  H       0.537808     -0.203226      1.678464
  H      -1.727299      0.291616      2.538737
  H      -6.822617     -8.050808      5.240914
  H      -8.573407     -7.866935      5.510542
  H      -7.978860     -8.415252      3.932480
  H      -7.643336     -5.661037      5.245388
  H      -8.978479     -6.324606      2.574205
  H      -9.845397     -6.296467      4.111513
  H     -10.661777     -4.289293      5.027772
  H     -10.852878     -1.821333      5.007707
  H      -9.325033      0.416680      2.550185
  H     -10.313993      0.308834      4.019833
  H      -9.008248     -0.245258      6.257441
  H      -7.006176      0.372813      7.587193
  H      -5.032875      1.412755      6.468700
  H      -5.111704      1.883418      4.023089
  H      -7.116100      1.258120      2.695922
  H      -7.899215     -1.622880      1.882701
  H      -7.732059     -4.093206      1.881580
  H      -5.013171     -7.347968      6.816963
  H      -3.309782     -7.856401      6.904062
  H      -4.062830     -7.061122      8.296885
  H      -4.415174     -4.987022      6.981336
  H      -2.235198     -4.072625      6.975445
  H      -2.526739     -5.082966      8.396456
  H      -1.444803     -7.571638      8.272525
  H       0.672593     -8.717881      7.743565
  H       2.973398     -7.656785      5.086636
  H       2.588756     -8.934823      6.235879
  H       5.162836     -8.976133      6.098448
  H       7.218352     -8.309144      7.311729
  H       7.164035     -6.389608      8.906318
  H       5.027385     -5.156524      9.269808
  H       2.979390     -5.821602      8.051935
  H       1.893819     -5.379475      5.323168
  H      -0.217878     -4.220494      5.873279
  N      -5.820107     -3.690743      5.489192
  N      -6.987139     -2.797151      5.444099
  H      -7.407694     -2.689441      4.494240
  H      -6.747926     -1.851669      5.791533
  H      -7.722876     -3.165383      6.064351
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223938558501
  N      -4.407488     -3.307839      2.906399
  C      -3.705313     -3.667448      1.668495
  C      -3.052096     -5.028943      1.819930
  N      -3.987720     -5.947137      2.498960
  C      -5.066330     -6.404870      1.600122
  C      -6.247280     -6.876898      2.426019
  N      -6.477709     -5.963534      3.544587
  Mo     -5.045580     -4.725804      4.155618
  N      -3.661365     -5.657170      5.189877
  C      -2.683530     -6.501950      4.488006
  C      -3.295791     -7.048083      3.207659
  H      -2.359378     -7.343736      5.117545
  H      -1.766860     -5.929321      4.267347
  H      -4.049308     -7.805958      3.460609
  H      -2.534230     -7.517714      2.559819
  H      -7.133453     -6.948055      1.770156
  H      -6.062949     -7.901499      2.798585
  H      -5.362367     -5.542170      0.987380
  H      -4.711730     -7.198897      0.918723
  H      -2.912166     -2.939453      1.443241
  H      -4.395836     -3.654218      0.803950
  H      -2.167165     -4.923796      2.459048
  H      -2.731168     -5.438934      0.845442
  C      -4.644695     -1.007724      1.923178
  C      -4.480805     -1.858421      3.185551
  C      -3.314857     -1.362302      4.084403
  C      -1.935393     -1.621267      3.548879
  C      -1.293568     -2.833702      3.834496
  C      -0.027118     -3.122048      3.331065
  C       0.654976     -2.198935      2.528616
  C       2.026587     -2.514478      1.964166
  C       2.905141     -3.346007      2.871660
  C       3.303442     -2.857190      4.126155
  C       4.122543     -3.616695      4.961937
  C       4.562899     -4.881615      4.558567
  C       4.169717     -5.380113      3.316030
  C       3.344117     -4.617502      2.483082
  C       0.023194     -0.977937      2.252112
  C      -1.250469     -0.694214      2.749980
  C      -7.779029     -7.742739      4.746702
  C      -7.696025     -6.274652      4.314727
  C      -8.984528     -5.856119      3.549024
  C      -9.153944     -4.367216      3.461947
  C     -10.045198     -3.703285      4.317155
  C     -10.155508     -2.310582      4.313128
  C      -9.364605     -1.529318      3.460747
  C      -9.371696     -0.019243      3.559004
  C      -8.210464      0.449401      4.414897
  C      -8.211059      0.222215      5.801002
  C      -7.104795      0.563622      6.583940
  C      -5.979096      1.147337      5.990986
  C      -5.980837      1.402184      4.618951
  C      -7.087180      1.053752      3.838857
  C      -8.490653     -2.190488      2.581507
  C      -8.392176     -3.585259      2.574555
  C      -4.015295     -7.082659      7.195624
  C      -3.629197     -5.697153      6.667773
  C      -2.334809     -5.118502      7.307326
  C      -1.022997     -5.820412      7.055659
  C      -0.719626     -7.075937      7.604656
  C       0.487726     -7.714481      7.313096
  C       1.435975     -7.125249      6.466166
  C       2.741843     -7.806505      6.157045
  C       3.930206     -7.391770      7.012334
  C       5.126713     -8.117861      6.900350
  C       6.265935     -7.739313      7.609400
  C       6.228177     -6.625851      8.454844
  C       5.042465     -5.901744      8.579733
  C       3.902512     -6.282757      7.865161
  C       1.151261     -5.855067      5.947950
  C      -0.048365     -5.214088      6.251218
  H      -5.470064     -1.379868      1.299563
  H      -3.735358     -0.974782      1.309166
  H      -4.882093      0.023711      2.216702
  H      -5.388503     -1.696485      3.785091
  H      -3.464374     -0.284780      4.255674
  H      -3.427710     -1.867438      5.056362
  H      -1.804893     -3.557453      4.472314
  H       0.452531     -4.069871      3.582375
  H       2.533260     -1.565155      1.725160
  H       1.907652     -3.042713      1.003043
  H       2.964566     -1.870013      4.450464
  H       4.421055     -3.223517      5.935660
  H       5.197122     -5.475257      5.217966
  H       4.507540     -6.365891      2.990164
  H       3.042233     -5.012411      1.509465
  H       0.543689     -0.231542      1.646814
  H      -1.710086      0.272572      2.530146
  H      -6.836806     -8.060238      5.216387
  H      -8.588031     -7.870133      5.479174
  H      -7.988620     -8.412412      3.900951
  H      -7.648969     -5.665999      5.229740
  H      -8.966886     -6.309370      2.545762
  H      -9.847441     -6.290341      4.075570
  H     -10.670437     -4.289328      4.995385
  H     -10.863003     -1.821255      4.986268
  H      -9.294495      0.429216      2.558121
  H     -10.322533      0.314931      4.000148
  H      -9.088758     -0.226874      6.272738
  H      -7.126920      0.389691      7.661559
  H      -5.115689      1.417415      6.600531
  H      -5.116786      1.877594      4.151660
  H      -7.080994      1.253947      2.765287
  H      -7.870749     -1.604641      1.899035
  H      -7.705063     -4.074348      1.883582
  H      -5.007215     -7.363918      6.814276
  H      -3.301436     -7.863843      6.901131
  H      -4.058502     -7.072587      8.294326
  H      -4.420116     -4.999862      6.979986
  H      -2.246535     -4.074210      6.969771
  H      -2.529843     -5.084118      8.392579
  H      -1.426900     -7.560530      8.280184
  H       0.700445     -8.690337      7.756796
  H       3.005758     -7.607802      5.103033
  H       2.619370     -8.897667      6.240453
  H       5.161767     -8.992487      6.245436
  H       7.185533     -8.318666      7.507764
  H       7.116876     -6.329797      9.014562
  H       4.998366     -5.034581      9.241573
  H       2.982296     -5.707315      7.974998
  H       1.887814     -5.356371      5.313038
  H      -0.234767     -4.214719      5.855684
  N      -5.822150     -3.702420      5.489287
  N      -6.989855     -2.809712      5.454682
  H      -7.410385     -2.691176      4.506101
  H      -6.751162     -1.867806      5.812028
  H      -7.725364     -3.185204      6.070910
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223845967696
  N      -4.396442     -3.311453      2.921960
  C      -3.696897     -3.672763      1.683108
  C      -3.056391     -5.041109      1.829660
  N      -4.002350     -5.952506      2.504280
  C      -5.084062     -6.396031      1.602097
  C      -6.269996     -6.861797      2.424450
  N      -6.493464     -5.951895      3.546845
  Mo     -5.050783     -4.728957      4.163917
  N      -3.677641     -5.677543      5.197557
  C      -2.707235     -6.529059      4.492969
  C      -3.323061     -7.063499      3.209679
  H      -2.392792     -7.377118      5.119136
  H      -1.784076     -5.965491      4.276293
  H      -4.085372     -7.813825      3.458792
  H      -2.566048     -7.539293      2.561078
  H      -7.155956     -6.922623      1.767250
  H      -6.094728     -7.889803      2.792346
  H      -5.371745     -5.527082      0.994149
  H      -4.735936     -7.189171      0.916337
  H      -2.897290     -2.951406      1.459827
  H      -4.386385     -3.651095      0.817838
  H      -2.171328     -4.947348      2.470267
  H      -2.739065     -5.450457      0.853789
  C      -4.628407     -1.007715      1.942838
  C      -4.461973     -1.861657      3.202919
  C      -3.289300     -1.370949      4.096165
  C      -1.912478     -1.634204      3.555811
  C      -1.274010     -2.849357      3.836324
  C      -0.009975     -3.140361      3.328732
  C       0.674432     -2.217232      2.529009
  C       2.045553     -2.535929      1.965676
  C       2.918491     -3.369654      2.876438
  C       3.296909     -2.889338      4.140419
  C       4.104215     -3.654036      4.983070
  C       4.554252     -4.914669      4.576659
  C       4.183070     -5.403513      3.323545
  C       3.367464     -4.636678      2.484522
  C       0.046350     -0.993010      2.257292
  C      -1.225939     -0.707114      2.757841
  C      -7.800884     -7.729055      4.742734
  C      -7.714351     -6.259987      4.315333
  C      -9.002068     -5.838851      3.549036
  C      -9.166436     -4.349800      3.453251
  C     -10.063075     -3.679296      4.297369
  C     -10.166964     -2.285927      4.287825
  C      -9.363068     -1.511477      3.441675
  C      -9.354213     -0.002045      3.541643
  C      -8.189657      0.450848      4.401294
  C      -8.188741      0.205261      5.784462
  C      -7.078666      0.528740      6.569596
  C      -5.949927      1.112103      5.981683
  C      -5.953043      1.385021      4.613204
  C      -7.063624      1.055207      3.831021
  C      -8.485779     -2.179628      2.570971
  C      -8.394908     -3.574616      2.568013
  C      -4.042193     -7.119130      7.188639
  C      -3.650574     -5.730058      6.674893
  C      -2.359217     -5.156025      7.325842
  C      -1.043080     -5.849751      7.073159
  C      -0.732712     -7.106977      7.614326
  C       0.481155     -7.734148      7.323687
  C       1.427818     -7.132819      6.483490
  C       2.740427     -7.799838      6.174228
  C       3.933288     -7.346624      7.002898
  C       5.169271     -7.983839      6.803874
  C       6.311304     -7.564773      7.484030
  C       6.238219     -6.498970      8.387666
  C       5.014886     -5.863160      8.597144
  C       3.871281     -6.285032      7.911063
  C       1.136462     -5.860166      5.975445
  C      -0.068105     -5.229577      6.279745
  H      -5.458963     -1.373223      1.322204
  H      -3.721592     -0.977041      1.325073
  H      -4.860506      0.023961      2.240110
  H      -5.365530     -1.694277      3.807858
  H      -3.433918     -0.292802      4.267796
  H      -3.400915     -1.875581      5.068512
  H      -1.785643     -3.573886      4.473116
  H       0.467661     -4.089789      3.577370
  H       2.554598     -1.587193      1.729049
  H       1.927552     -3.062785      1.003787
  H       2.948534     -1.906814      4.468638
  H       4.385252     -3.268733      5.965097
  H       5.177075     -5.512851      5.242648
  H       4.527945     -6.386135      2.995646
  H       3.079568     -5.025830      1.504368
  H       0.568157     -0.246195      1.653643
  H      -1.682560      0.261964      2.541772
  H      -6.859383     -8.050634      5.211227
  H      -8.610193     -7.857144      5.474772
  H      -8.011723     -8.395764      3.894979
  H      -7.666554     -5.653421      5.231494
  H      -8.987793     -6.298058      2.548304
  H      -9.866684     -6.266539      4.078149
  H     -10.696511     -4.260020      4.972555
  H     -10.876491     -1.790488      4.954295
  H      -9.268405      0.446687      2.541567
  H     -10.302344      0.343181      3.980181
  H      -9.068017     -0.244993      6.252176
  H      -7.099784      0.340765      7.644879
  H      -5.083384      1.368065      6.592850
  H      -5.086594      1.860171      4.150197
  H      -7.058386      1.268933      2.760105
  H      -7.853830     -1.599031      1.895237
  H      -7.702732     -4.068945      1.886185
  H      -5.033097     -7.394894      6.800476
  H      -3.328973     -7.899084      6.889240
  H      -4.090252     -7.119550      8.287192
  H      -4.441927     -5.034293      6.989963
  H      -2.272758     -4.108406      6.998470
  H      -2.558033     -5.131499      8.410660
  H      -1.437280     -7.600556      8.286038
  H       0.699611     -8.710865      7.762732
  H       2.989700     -7.621927      5.113038
  H       2.636658     -8.890833      6.284199
  H       5.232658     -8.820494      6.103054
  H       7.261539     -8.074527      7.313996
  H       7.129627     -6.170779      8.924677
  H       4.943407     -5.033348      9.302998
  H       2.922481     -5.775623      8.085713
  H       1.874121     -5.349041      5.352020
  H      -0.258997     -4.228043      5.892043
  N      -5.822309     -3.704452      5.499589
  N      -6.984133     -2.803022      5.463481
  H      -7.411770     -2.694545      4.516770
  H      -6.734489     -1.856714      5.801705
  H      -7.713115     -3.163419      6.095462
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223917637349
  N      -4.403065     -3.300270      2.910295
  C      -3.701362     -3.660376      1.672501
  C      -3.049383     -5.022216      1.824132
  N      -3.985862     -5.939551      2.502724
  C      -5.064850     -6.396070      1.603801
  C      -6.246206     -6.867189      2.429693
  N      -6.476439     -5.953530      3.548136
  Mo     -5.042644     -4.717582      4.159608
  N      -3.659193     -5.650883      5.193357
  C      -2.682380     -6.496691      4.491665
  C      -3.294983     -7.041334      3.210998
  H      -2.360347     -7.339481      5.121152
  H      -1.764510     -5.925638      4.271998
  H      -4.049272     -7.798521      3.463511
  H      -2.533763     -7.511506      2.563124
  H      -7.132312     -6.937561      1.773610
  H      -6.062937     -7.891947      2.802280
  H      -5.360157     -5.533126      0.991053
  H      -4.710926     -7.190422      0.922446
  H      -2.907458     -2.932880      1.447785
  H      -4.391854     -3.646209      0.807932
  H      -2.164514     -4.917710      2.463492
  H      -2.728557     -5.432429      0.849733
  C      -4.639954     -1.002902      1.923435
  C      -4.475512     -1.850448      3.187607
  C      -3.307330     -1.352787      4.082792
  C      -1.929866     -1.613425      3.542736
  C      -1.288179     -2.826194      3.827533
  C      -0.024736     -3.117191      3.318122
  C       0.655054     -2.195921      2.511771
  C       2.024908     -2.513777      1.945039
  C       2.902126     -3.346925      2.852232
  C       3.302280     -2.858243      4.106076
  C       4.116682     -3.620667      4.943542
  C       4.549400     -4.889094      4.543119
  C       4.154252     -5.387601      3.301202
  C       3.334146     -4.621500      2.466026
  C       0.023906     -0.974436      2.236526
  C      -1.247330     -0.688431      2.739421
  C      -7.773051     -7.731021      4.756839
  C      -7.695100     -6.264904      4.317523
  C      -8.984093     -5.856597      3.546537
  C      -9.161436     -4.369265      3.451995
  C     -10.056774     -3.705481      4.303041
  C     -10.166523     -2.312746      4.299181
  C      -9.371849     -1.531365      3.450277
  C      -9.368996     -0.021795      3.557060
  C      -8.205935      0.432900      4.418358
  C      -8.211880      0.198011      5.803189
  C      -7.104159      0.524213      6.590528
  C      -5.971120      1.099292      6.003336
  C      -5.966868      1.361176      4.632667
  C      -7.075041      1.028581      3.848207
  C      -8.498250     -2.192720      2.570948
  C      -8.399433     -3.587500      2.564685
  C      -4.015750     -7.085208      7.190650
  C      -3.629874     -5.696674      6.671073
  C      -2.336858     -5.120832      7.315983
  C      -1.023992     -5.820365      7.063035
  C      -0.721265     -7.079285      7.604506
  C       0.486771     -7.715598      7.310726
  C       1.436175     -7.120479      6.469139
  C       2.742350     -7.799927      6.156099
  C       3.927372     -7.387576      7.016281
  C       5.121995     -8.117901      6.915906
  C       6.256787     -7.740788      7.633104
  C       6.216269     -6.623650      8.473353
  C       5.031408     -5.896132      8.587822
  C       3.895958     -6.276255      7.865940
  C       1.152832     -5.846321      5.960233
  C      -0.047702     -5.208055      6.265247
  H      -5.465952     -1.376473      1.301520
  H      -3.731140     -0.972361      1.308335
  H      -4.876227      0.029414      2.214508
  H      -5.382314     -1.687171      3.787651
  H      -3.455920     -0.274849      4.252684
  H      -3.417285     -1.856299      5.055908
  H      -1.797540     -3.548246      4.468972
  H       0.455197     -4.065011      3.569179
  H       2.533350     -1.565759      1.704764
  H       1.903322     -3.042697      0.984593
  H       2.967920     -1.869063      4.428774
  H       4.416415     -3.227536      5.916850
  H       5.179193     -5.485667      5.204221
  H       4.485423     -6.376481      2.977994
  H       3.029437     -5.016853      1.493545
  H       0.543146     -0.229340      1.628564
  H      -1.706713      0.278628      2.520341
  H      -6.830742     -8.042079      5.230596
  H      -8.583330     -7.857974      5.487969
  H      -7.977775     -8.405859      3.913888
  H      -7.652345     -5.651474      5.229618
  H      -8.961889     -6.314558      2.545524
  H      -9.845752     -6.292779      4.073419
  H     -10.681615     -4.291334      4.981773
  H     -10.873412     -1.823291      4.972861
  H      -9.286239      0.431673      2.558908
  H     -10.318356      0.316678      3.998118
  H      -9.095198     -0.244703      6.270487
  H      -7.130490      0.344597      7.667116
  H      -5.106213      1.356687      6.616195
  H      -5.096283      1.829007      4.169744
  H      -7.063451      1.232893      2.775414
  H      -7.874934     -1.606785      1.891708
  H      -7.709441     -4.076520      1.876552
  H      -5.006777     -7.364857      6.805872
  H      -3.300726     -7.864163      6.893012
  H      -4.060794     -7.081137      8.289320
  H      -4.422030     -5.001510      6.984983
  H      -2.248617     -4.074583      6.984642
  H      -2.533963     -5.092657      8.401013
  H      -1.430385     -7.569244      8.274231
  H       0.698373     -8.695107      7.746894
  H       3.007379     -7.594037      5.103994
  H       2.620323     -8.891778      6.232817
  H       5.159612     -8.993800      6.262852
  H       7.175598     -8.322826      7.540069
  H       7.101981     -6.327580      9.037754
  H       4.985275     -5.026036      9.245651
  H       2.976633     -5.697123      7.965038
  H       1.890602     -5.343031      5.330371
  H      -0.233705     -4.206184      5.876161
  N      -5.815915     -3.694820      5.495407
  N      -6.981803     -2.799883      5.464407
  H      -7.407377     -2.684516      4.517903
  H      -6.738097     -1.857190      5.816320
  H      -7.714257     -3.170907      6.086804
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.222830661227
  N      -4.425787     -3.344621      2.900211
  C      -3.720882     -3.706871      1.664242
  C      -3.056761     -5.062098      1.823908
  N      -3.983836     -5.984996      2.508800
  C      -5.059563     -6.458406      1.613902
  C      -6.236582     -6.932301      2.444581
  N      -6.473695     -6.009818      3.554797
  Mo     -5.049828     -4.760271      4.158132
  N      -3.657127     -5.672799      5.196607
  C      -2.671201     -6.512548      4.499901
  C      -3.279724     -7.074312      3.223653
  H      -2.336698     -7.345495      5.135178
  H      -1.761325     -5.930967      4.273735
  H      -4.024272     -7.839027      3.482756
  H      -2.514169     -7.539469      2.577265
  H      -7.122580     -7.017796      1.790453
  H      -6.043336     -7.951421      2.827334
  H      -5.363214     -5.603059      0.994625
  H      -4.698831     -7.254717      0.938437
  H      -2.933781     -2.974356      1.433141
  H      -4.412439     -3.704812      0.800432
  H      -2.173053     -4.944717      2.462691
  H      -2.731150     -5.475370      0.852288
  C      -4.675907     -1.045762      1.912548
  C      -4.514869     -1.896283      3.175465
  C      -3.365118     -1.390895      4.089132
  C      -1.976717     -1.628516      3.567627
  C      -1.321825     -2.833536      3.856236
  C      -0.042862     -3.099581      3.372583
  C       0.637553     -2.161351      2.585600
  C       2.023907     -2.453094      2.044461
  C       2.910667     -3.245350      2.979424
  C       3.277853     -2.724531      4.230756
  C       4.110013     -3.444289      5.088466
  C       4.595439     -4.700487      4.710608
  C       4.232683     -5.231103      3.472120
  C       3.393777     -4.508465      2.616946
  C      -0.010242     -0.950833      2.301424
  C      -1.294986     -0.688380      2.781854
  C      -7.788763     -7.785345      4.752034
  C      -7.690202     -6.315340      4.329487
  C      -8.977377     -5.867686      3.581413
  C      -9.119888     -4.374219      3.509373
  C      -9.997779     -3.701131      4.371188
  C     -10.107064     -2.308245      4.355581
  C      -9.328267     -1.535069      3.485099
  C      -9.373108     -0.022486      3.535847
  C      -8.212125      0.513057      4.351375
  C      -8.175065      0.328650      5.743083
  C      -7.070341      0.744173      6.491709
  C      -5.985926      1.362445      5.858130
  C      -6.027863      1.577577      4.479855
  C      -7.131600      1.153913      3.734003
  C      -8.452873     -2.204161      2.613166
  C      -8.355439     -3.599176      2.617893
  C      -4.003898     -7.071741      7.226214
  C      -3.619894     -5.694007      6.675645
  C      -2.319968     -5.112087      7.298657
  C      -1.016613     -5.827418      7.042842
  C      -0.724833     -7.084199      7.594401
  C       0.470066     -7.740926      7.292842
  C       1.418396     -7.168547      6.434820
  C       2.707429     -7.875269      6.114031
  C       3.925727     -7.488477      6.943902
  C       5.103961     -8.236492      6.788209
  C       6.271646     -7.887858      7.465211
  C       6.281015     -6.786100      8.326214
  C       5.115421     -6.038451      8.493079
  C       3.946740     -6.388171      7.809424
  C       1.143946     -5.898371      5.909630
  C      -0.043700     -5.239136      6.223053
  H      -5.491335     -1.426384      1.281073
  H      -3.762262     -1.001619      1.306145
  H      -4.926866     -0.017433      2.205510
  H      -5.430582     -1.745746      3.766171
  H      -3.530535     -0.316931      4.266666
  H      -3.481124     -1.904457      5.056392
  H      -1.831920     -3.567742      4.482765
  H       0.445645     -4.043272      3.621890
  H       2.511120     -1.496652      1.793395
  H       1.930793     -3.002393      1.092278
  H       2.907042     -1.741866      4.533929
  H       4.385289     -3.025936      6.058765
  H       5.243031     -5.261330      5.385261
  H       4.607933     -6.209322      3.164345
  H       3.119590     -4.926724      1.644668
  H       0.508297     -0.193656      1.707978
  H      -1.765884      0.272409      2.559748
  H      -6.846597     -8.118316      5.210913
  H      -8.592654     -7.907642      5.490965
  H      -8.014821     -8.446042      3.903666
  H      -7.627752     -5.714570      5.248815
  H      -8.978956     -6.311790      2.573924
  H      -9.842347     -6.291484      4.113279
  H     -10.625795     -4.280981      5.052195
  H     -10.817906     -1.813573      5.021320
  H      -9.329464      0.395134      2.519631
  H     -10.325057      0.298374      3.984451
  H      -9.021288     -0.146048      6.246094
  H      -7.062652      0.602153      7.574239
  H      -5.124602      1.691482      6.441167
  H      -5.198547      2.082273      3.981527
  H      -7.159306      1.326805      2.656151
  H      -7.845973     -1.624874      1.913524
  H      -7.680026     -4.095897      1.920717
  H      -4.998479     -7.357464      6.855450
  H      -3.292559     -7.858155      6.939775
  H      -4.040089     -7.045452      8.324876
  H      -4.407736     -4.991331      6.982685
  H      -2.228338     -4.072230      6.947982
  H      -2.507091     -5.065303      8.384871
  H      -1.433202     -7.557318      8.277084
  H       0.673239     -8.717822      7.738513
  H       2.958500     -7.693505      5.052686
  H       2.562211     -8.962314      6.207157
  H       5.099926     -9.106612      6.126521
  H       7.175342     -8.485287      7.331243
  H       7.190989     -6.517273      8.865161
  H       5.107698     -5.180917      9.168737
  H       3.041243     -5.799644      7.958478
  H       1.877838     -5.416290      5.258747
  H      -0.221189     -4.238366      5.826646
  N      -5.841572     -3.732424      5.480730
  N      -7.018228     -2.850122      5.423053
  H      -7.444815     -2.764184      4.473254
  H      -6.788643     -1.896430      5.754060
  H      -7.747818     -3.215998      6.052484
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223923157218
  N      -4.412612     -3.308329      2.910588
  C      -3.712326     -3.667692      1.671761
  C      -3.060423     -5.029869      1.821444
  N      -3.995806     -5.947940      2.500670
  C      -5.076886     -6.403760      1.604002
  C      -6.255700     -6.875741      2.432938
  N      -6.483485     -5.962196      3.551976
  Mo     -5.048243     -4.726546      4.160765
  N      -3.661205     -5.659749      5.189380
  C      -2.686627     -6.505877      4.484891
  C      -3.303357     -7.050478      3.206272
  H      -2.361871     -7.348141      5.113528
  H      -1.769861     -5.934482      4.261610
  H      -4.057015     -7.807614      3.460904
  H      -2.544265     -7.520481      2.555799
  H      -7.143589     -6.946904      1.779381
  H      -6.070549     -7.900320      2.805129
  H      -5.374017     -5.540316      0.992827
  H      -4.724600     -7.197456      0.921047
  H      -2.918646     -2.940227      1.446304
  H      -4.403869     -3.652962      0.808038
  H      -2.175086     -4.926046      2.460193
  H      -2.740507     -5.439266      0.846397
  C      -4.644231     -1.008539      1.926268
  C      -4.486503     -1.858874      3.189435
  C      -3.324213     -1.363115      4.093147
  C      -1.942992     -1.619107      3.560721
  C      -1.301323     -2.832370      3.843652
  C      -0.032739     -3.117605      3.343920
  C       0.651887     -2.190266      2.548207
  C       2.026304     -2.502050      1.988589
  C       2.904107     -3.331050      2.899135
  C       3.292827     -2.843641      4.157089
  C       4.112805     -3.600408      4.994363
  C       4.563412     -4.861160      4.589276
  C       4.178938     -5.358658      3.343690
  C       3.352637     -4.598722      2.509032
  C       0.020274     -0.968633      2.274770
  C      -1.255784     -0.688210      2.768469
  C      -7.782551     -7.739966      4.758249
  C      -7.701242     -6.272725      4.323258
  C      -8.990633     -5.857934      3.556936
  C      -9.160335     -4.369762      3.462289
  C     -10.052807     -3.701166      4.312444
  C     -10.160531     -2.308266      4.302818
  C      -9.366103     -1.531640      3.449434
  C      -9.370836     -0.021219      3.540986
  C      -8.205688      0.450236      4.390153
  C      -8.196960      0.220728      5.775867
  C      -7.088713      0.568268      6.553209
  C      -5.970262      1.160301      5.954966
  C      -5.981137      1.416958      4.583354
  C      -7.089557      1.062635      3.808799
  C      -8.492143     -2.197675      2.574038
  C      -8.395863     -3.592543      2.572968
  C      -4.009671     -7.077404      7.201349
  C      -3.621006     -5.695120      6.667150
  C      -2.320755     -5.119402      7.297777
  C      -1.013323     -5.829922      7.046566
  C      -0.715015     -7.082486      7.604832
  C       0.488749     -7.729167      7.316221
  C       1.438832     -7.150726      6.464073
  C       2.741492     -7.839861      6.159443
  C       3.935118     -7.412282      7.000631
  C       5.140641     -8.119644      6.867619
  C       6.283362     -7.728707      7.564124
  C       6.240118     -6.621623      8.417766
  C       5.045276     -5.916799      8.563996
  C       3.901749     -6.310251      7.861960
  C       1.159041     -5.883612      5.935646
  C      -0.037618     -5.235159      6.234429
  H      -5.466601     -1.380780      1.298777
  H      -3.731998     -0.975961      1.316424
  H      -4.882824      0.022848      2.218660
  H      -5.396808     -1.696811      3.784750
  H      -3.475764     -0.286215      4.266892
  H      -3.439177     -1.871008      5.063409
  H      -1.814243     -3.558968      4.477033
  H       0.447007     -4.065658      3.594538
  H       2.531187     -1.551590      1.750419
  H       1.912465     -3.031418      1.027471
  H       2.946448     -1.859495      4.482542
  H       4.404254     -3.208257      5.970606
  H       5.198764     -5.452545      5.249454
  H       4.524370     -6.341384      3.016623
  H       3.057829     -4.992472      1.532836
  H       0.542720     -0.219125      1.675027
  H      -1.715276      0.279208      2.551173
  H      -6.839939     -8.055293      5.228580
  H      -8.591329     -7.866823      5.491066
  H      -7.991421     -8.411620      3.913813
  H      -7.654307     -5.662268      5.237117
  H      -8.974326     -6.316170      2.555890
  H      -9.852788     -6.289608      4.086779
  H     -10.679743     -4.283373      4.992406
  H     -10.868257     -1.815121      4.972936
  H      -9.297374      0.422755      2.537828
  H     -10.319565      0.315918      3.984487
  H      -9.069455     -0.234073      6.251858
  H      -7.103859      0.393004      7.630749
  H      -5.105278      1.435099      6.560145
  H      -5.122647      1.898547      4.112062
  H      -7.090693      1.264682      2.735527
  H      -7.869730     -1.615436      1.890800
  H      -7.707899     -4.085602      1.885681
  H      -5.004862     -7.355630      6.826395
  H      -3.300627     -7.862300      6.905179
  H      -4.046554     -7.063845      8.300243
  H      -4.407586     -4.993702      6.981138
  H      -2.228320     -4.077627      6.953727
  H      -2.511599     -5.077417      8.383489
  H      -1.423347     -7.558346      8.285417
  H       0.697546     -8.702495      7.767294
  H       3.000501     -7.660521      5.100831
  H       2.617210     -8.929300      6.262517
  H       5.180016     -8.988620      6.205476
  H       7.210424     -8.292771      7.445653
  H       7.131911     -6.315583      8.967086
  H       4.996932     -5.054899      9.232365
  H       2.974397     -5.749471      7.987326
  H       1.897109     -5.393640      5.295749
  H      -0.220283     -4.238676      5.829763
  N      -5.819785     -3.703263      5.497787
  N      -6.986412     -2.808649      5.465471
  H      -7.418001     -2.702376      4.520648
  H      -6.741368     -1.862339      5.806572
  H      -7.714520     -3.174267      6.096040
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223916569226
  N      -4.397313     -3.311272      2.906696
  C      -3.693547     -3.672357      1.670050
  C      -3.045437     -5.036011      1.822250
  N      -3.986397     -5.951377      2.497678
  C      -5.064129     -6.404003      1.595039
  C      -6.249766     -6.872250      2.416569
  N      -6.480575     -5.959408      3.535581
  Mo     -5.044962     -4.728395      4.152198
  N      -3.668441     -5.666722      5.190635
  C      -2.691173     -6.514055      4.491184
  C      -3.300529     -7.055480      3.207341
  H      -2.374280     -7.358821      5.120603
  H      -1.770588     -5.945579      4.276186
  H      -4.057599     -7.811085      3.456303
  H      -2.538270     -7.526916      2.561627
  H      -7.133938     -6.939297      1.757616
  H      -6.070717     -7.898015      2.788525
  H      -5.354869     -5.539543      0.982246
  H      -4.710459     -7.198708      0.913929
  H      -2.897231     -2.947074      1.447472
  H      -4.381877     -3.655978      0.803796
  H      -2.161931     -4.934206      2.463944
  H      -2.723153     -5.446385      0.848363
  C      -4.636897     -1.010750      1.923664
  C      -4.467584     -1.861225      3.185489
  C      -3.296325     -1.364826      4.077722
  C      -1.919918     -1.624560      3.534192
  C      -1.274704     -2.834823      3.821163
  C      -0.012651     -3.125235      3.308080
  C       0.662183     -2.206220      2.495447
  C       2.029559     -2.525068      1.923439
  C       2.910933     -3.355047      2.829644
  C       3.317502     -2.861087      4.079463
  C       4.133191     -3.621503      4.917640
  C       4.561641     -4.892778      4.521581
  C       4.161891     -5.395689      3.282821
  C       3.339604     -4.632028      2.447433
  C       0.027819     -0.986749      2.218062
  C      -1.241743     -0.700931      2.725383
  C      -7.785342     -7.739465      4.731948
  C      -7.700024     -6.270285      4.304278
  C      -8.988440     -5.846988      3.540587
  C      -9.157186     -4.357486      3.460948
  C     -10.046400     -3.696718      4.320901
  C     -10.153621     -2.303716      4.325510
  C      -9.362130     -1.519066      3.476710
  C      -9.360046     -0.009757      3.587291
  C      -8.194351      0.444652      4.444884
  C      -8.197091      0.212819      5.830233
  C      -7.086250      0.537788      6.613784
  C      -5.953287      1.108751      6.022144
  C      -5.952270      1.367558      4.650847
  C      -7.063513      1.036116      3.870340
  C      -8.491918     -2.176980      2.591486
  C      -8.395777     -3.571800      2.576604
  C      -4.031758     -7.113060      7.177923
  C      -3.648131     -5.720124      6.668414
  C      -2.362010     -5.141207      7.324300
  C      -1.042481     -5.827472      7.070337
  C      -0.728596     -7.087067      7.604037
  C       0.486350     -7.709469      7.308508
  C       1.430786     -7.100001      6.471519
  C       2.744483     -7.764148      6.156131
  C       3.922047     -7.352486      7.027628
  C       5.115922     -8.085795      6.941848
  C       6.244722     -7.708426      7.668444
  C       6.198740     -6.588092      8.503987
  C       5.015048     -5.856445      8.603011
  C       3.885732     -6.236757      7.871742
  C       1.135476     -5.825755      5.969992
  C      -0.070571     -5.200314      6.279232
  H      -5.465543     -1.382546      1.304214
  H      -3.730612     -0.978811      1.305199
  H      -4.871984      0.021092      2.218022
  H      -5.372391     -1.697874      3.788851
  H      -3.444212     -0.287052      4.248737
  H      -3.403767     -1.868960      5.050798
  H      -1.780267     -3.555717      4.466808
  H       0.469724     -4.071371      3.560177
  H       2.536407     -1.577329      1.678632
  H       1.903932     -3.056436      0.964851
  H       2.985538     -1.870133      4.399334
  H       4.436643     -3.224783      5.888386
  H       5.191436     -5.488230      5.183891
  H       4.489815     -6.386757      2.962995
  H       3.030246     -5.031503      1.478046
  H       0.543182     -0.243180      1.604953
  H      -1.703707      0.264498      2.504544
  H      -6.843755     -8.059812      5.201010
  H      -8.594703     -7.867722      5.463872
  H      -7.995785     -8.406319      3.884177
  H      -7.651783     -5.664561      5.221182
  H      -8.971411     -6.295514      2.535233
  H      -9.851541     -6.283096      4.065253
  H     -10.671479     -4.285437      4.996932
  H     -10.858353     -1.816922      5.003374
  H      -9.281080      0.445601      2.589689
  H     -10.308012      0.327551      4.032206
  H      -9.079796     -0.227576      6.300761
  H      -7.109878      0.360178      7.690756
  H      -5.086082      1.365489      6.632032
  H      -5.082003      1.832371      4.184448
  H      -7.054353      1.237991      2.797126
  H      -7.871017     -1.588376      1.912321
  H      -7.710540     -4.057964      1.881806
  H      -5.018993     -7.394721      6.784804
  H      -3.311527     -7.887393      6.880777
  H      -4.084349     -7.115328      8.276282
  H      -4.445149     -5.030105      6.981273
  H      -2.280393     -4.091557      7.002145
  H      -2.563547     -5.123372      8.408751
  H      -1.433614     -7.587921      8.269980
  H       0.706963     -8.689466      7.739059
  H       3.011914     -7.542436      5.107747
  H       2.631548     -8.857682      6.218535
  H       5.157567     -8.965169      6.293700
  H       7.162474     -8.293972      7.587856
  H       7.079254     -6.292637      9.076809
  H       4.964780     -4.983602      9.256909
  H       2.967140     -5.655029      7.959526
  H       1.868884     -5.311346      5.344124
  H      -0.265481     -4.197686      5.896815
  N      -5.820657     -3.705467      5.486243
  N      -6.984794     -2.808164      5.452125
  H      -7.400758     -2.682956      4.502466
  H      -6.743440     -1.869363      5.815856
  H      -7.723111     -3.184253      6.064483
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223957481380
  N      -4.403502     -3.307575      2.909670
  C      -3.700614     -3.668077      1.672472
  C      -3.049839     -5.030560      1.824552
  N      -3.988055     -5.947205      2.502072
  C      -5.066892     -6.402117      1.602083
  C      -6.249456     -6.872396      2.426753
  N      -6.479372     -5.959334      3.545729
  Mo     -5.044927     -4.724764      4.158241
  N      -3.663341     -5.659373      5.193260
  C      -2.686707     -6.505973      4.491937
  C      -3.298970     -7.049939      3.210701
  H      -2.365678     -7.349076      5.121370
  H      -1.768143     -5.935717      4.272893
  H      -4.054331     -7.806297      3.462619
  H      -2.537922     -7.520930      2.563241
  H      -7.135157     -6.941617      1.770012
  H      -6.067326     -7.897557      2.798819
  H      -5.360755     -5.538369      0.989770
  H      -4.713401     -7.196358      0.920347
  H      -2.905963     -2.941384      1.448304
  H      -4.390024     -3.653568      0.807048
  H      -2.165699     -4.927022      2.465055
  H      -2.728240     -5.440904      0.850436
  C      -4.642221     -1.009049      1.923090
  C      -4.477129     -1.857639      3.186730
  C      -3.309959     -1.359745      4.083025
  C      -1.931387     -1.620602      3.545966
  C      -1.290158     -2.832969      3.833032
  C      -0.025039     -3.123588      3.327824
  C       0.656691     -2.202967      2.522465
  C       2.027511     -2.521681      1.958371
  C       2.904789     -3.350354      2.869756
  C       3.300286     -2.857789      4.123669
  C       4.115464     -3.615825      4.964556
  C       4.554506     -4.883102      4.567190
  C       4.164509     -5.385156      3.325036
  C       3.342896     -4.623907      2.486824
  C       0.025642     -0.981980      2.244223
  C      -1.246929     -0.695922      2.743813
  C      -7.782089     -7.737474      4.747548
  C      -7.698691     -6.269654      4.314790
  C      -8.986765     -5.851970      3.547676
  C      -9.156274     -4.363215      3.457784
  C     -10.049279     -3.697778      4.309983
  C     -10.157616     -2.304857      4.305246
  C      -9.362846     -1.524999      3.455234
  C      -9.363081     -0.015188      3.556232
  C      -8.200933      0.446528      4.414703
  C      -8.202741      0.212238      5.799711
  C      -7.096000      0.546552      6.585005
  C      -5.968278      1.129913      5.995544
  C      -5.968576      1.391529      4.624823
  C      -7.075593      1.050418      3.842363
  C      -8.488692     -2.187785      2.577454
  C      -8.392206     -3.582630      2.571049
  C      -4.021679     -7.091758      7.192638
  C      -3.634253     -5.704276      6.671152
  C      -2.341051     -5.128516      7.315598
  C      -1.028425     -5.828399      7.062664
  C      -0.724483     -7.085888      7.606730
  C       0.483990     -7.721984      7.313772
  C       1.432221     -7.128421      6.469875
  C       2.739338     -7.806383      6.158418
  C       3.928635     -7.382683      7.007877
  C       5.134554     -8.090279      6.879867
  C       6.273573     -7.701954      7.583906
  C       6.226323     -6.596838      8.439826
  C       5.031172     -5.891504      8.580934
  C       3.891367     -6.282449      7.871510
  C       1.146935     -5.856188      5.957138
  C      -0.053340     -5.217638      6.262230
  H      -5.467735     -1.382437      1.300407
  H      -3.733178     -0.976670      1.308623
  H      -4.880098      0.022664      2.215260
  H      -5.384391     -1.694677      3.786703
  H      -3.458880     -0.281800      4.252098
  H      -3.421702     -1.862776      5.056192
  H      -1.801106     -3.555182      4.472902
  H       0.454293     -4.071096      3.580777
  H       2.535032     -1.573815      1.715352
  H       1.907766     -3.053895      0.999543
  H       2.961367     -1.869314      4.443947
  H       4.411300     -3.219948      5.938003
  H       5.184866     -5.476033      5.230990
  H       4.500891     -6.373045      3.004104
  H       3.042377     -5.022079      1.514108
  H       0.545954     -0.237333      1.636625
  H      -1.705931      0.270894      2.522847
  H      -6.840526     -8.054494      5.218910
  H      -8.592190     -7.864586      5.478852
  H      -7.990226     -8.407708      3.901899
  H      -7.652481     -5.660485      5.229509
  H      -8.968891     -6.307207      2.545294
  H      -9.849947     -6.285086      4.074687
  H     -10.676348     -4.282592      4.987572
  H     -10.865133     -1.814260      4.977448
  H      -9.282265      0.434483      2.556169
  H     -10.312900      0.323079      3.996510
  H      -9.081873     -0.237014      6.268655
  H      -7.119122      0.367105      7.661699
  H      -5.104359      1.394313      6.606838
  H      -5.102702      1.866348      4.160307
  H      -7.067868      1.255351      2.769696
  H      -7.865392     -1.602996      1.897185
  H      -7.703771     -4.072771      1.882208
  H      -5.012537     -7.371508      6.807405
  H      -3.306906     -7.871687      6.896925
  H      -4.067866     -7.086033      8.291255
  H      -4.425683     -5.008036      6.984472
  H      -2.252773     -4.082521      6.983412
  H      -2.537667     -5.099405      8.400711
  H      -1.432106     -7.574184      8.279269
  H       0.697051     -8.699686      7.753232
  H       2.998871     -7.610795      5.102838
  H       2.620998     -8.897704      6.246696
  H       5.177415     -8.957527      6.215646
  H       7.200781     -8.266616      7.469530
  H       7.115163     -6.292679      8.994951
  H       4.979862     -5.030879      9.250736
  H       2.964100     -5.720657      7.992282
  H       1.884091     -5.353702      5.325913
  H      -0.240217     -4.216909      5.870670
  N      -5.820716     -3.701648      5.492437
  N      -6.987391     -2.807278      5.457914
  H      -7.412654     -2.695327      4.510684
  H      -6.745024     -1.862856      5.806201
  H      -7.718986     -3.176865      6.082144
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223932503535
  N      -4.409999     -3.309005      2.902934
  C      -3.707845     -3.667811      1.664857
  C      -3.054052     -5.028813      1.816260
  N      -3.988224     -5.947991      2.495420
  C      -5.066975     -6.406618      1.597302
  C      -6.247447     -6.878617      2.423803
  N      -6.478365     -5.964890      3.542155
  Mo     -5.046233     -4.726958      4.152843
  N      -3.661080     -5.657903      5.185923
  C      -2.682180     -6.501095      4.483713
  C      -3.294305     -7.047997      3.203497
  H      -2.356307     -7.342301      5.112973
  H      -1.766857     -5.926696      4.262582
  H      -4.046229     -7.807421      3.456505
  H      -2.532019     -7.515900      2.555199
  H      -7.133820     -6.950101      1.768240
  H      -6.062755     -7.902966      2.796772
  H      -5.363575     -5.544785      0.983677
  H      -4.712341     -7.201314      0.916723
  H      -2.914768     -2.939236      1.440726
  H      -4.398567     -3.653786      0.800513
  H      -2.169188     -4.922807      2.455265
  H      -2.732467     -5.438470      0.841822
  C      -4.640633     -1.007892      1.922165
  C      -4.481375     -1.859955      3.184040
  C      -3.317347     -1.366720      4.087589
  C      -1.936800     -1.620733      3.552142
  C      -1.292328     -2.833205      3.832897
  C      -0.025867     -3.117475      3.326620
  C       0.654247     -2.188792      2.528424
  C       2.026079     -2.498123      1.960734
  C       2.906910     -3.337403      2.858835
  C       3.313628     -2.857143      4.113832
  C       4.137046     -3.622822      4.939536
  C       4.573540     -4.885426      4.525114
  C       4.171328     -5.375798      3.282275
  C       3.341230     -4.607122      2.459563
  C       0.020759     -0.967237      2.259379
  C      -1.253448     -0.688437      2.758307
  C      -7.776726     -7.745219      4.746197
  C      -7.695541     -6.277436      4.312889
  C      -8.984336     -5.860953      3.546733
  C      -9.156296     -4.372524      3.462880
  C     -10.043117     -3.710744      4.324452
  C     -10.152331     -2.318064      4.325575
  C      -9.366271     -1.534433      3.470654
  C      -9.374609     -0.024372      3.571157
  C      -8.209600      0.445474      4.421368
  C      -8.205942      0.224442      5.808374
  C      -7.096929      0.568689      6.586188
  C      -5.972842      1.149178      5.987191
  C      -5.978373      1.397129      4.613917
  C      -7.087360      1.045668      3.838999
  C      -8.497461     -2.193390      2.584844
  C      -8.398399     -3.588178      2.574524
  C      -4.013485     -7.082200      7.194091
  C      -3.629676     -5.696677      6.664165
  C      -2.336964     -5.114712      7.304257
  C      -1.023671     -5.814008      7.053638
  C      -0.719056     -7.068990      7.603055
  C       0.488799     -7.706382      7.311654
  C       1.436872     -7.115633      6.465734
  C       2.743191     -7.796646      6.156635
  C       3.926614     -7.390751      7.022865
  C       5.106579     -8.147558      6.951883
  C       6.241543     -7.778198      7.673110
  C       6.215339     -6.643094      8.489160
  C       5.045007     -5.888438      8.574343
  C       3.909731     -6.260411      7.848167
  C       1.151269     -5.845616      5.947191
  C      -0.049679     -5.206403      6.249320
  H      -5.463999     -1.379745      1.295749
  H      -3.729470     -0.975487      1.310649
  H      -4.877848      0.023479      2.215802
  H      -5.390756     -1.698811      3.780571
  H      -3.468507     -0.290293      4.264489
  H      -3.430458     -1.876931      5.056843
  H      -1.802440     -3.560560      4.467742
  H       0.455271     -4.066223      3.571967
  H       2.531961     -1.546528      1.729636
  H       1.906774     -3.018001      0.995066
  H       2.978828     -1.871192      4.445848
  H       4.442560     -3.235925      5.913554
  H       5.211871     -5.484034      5.175952
  H       4.506064     -6.359748      2.947880
  H       3.033493     -4.994862      1.484987
  H       0.540098     -0.216841      1.658051
  H      -1.714811      0.278655      2.543603
  H      -6.834732     -8.060365      5.217776
  H      -8.586665     -7.873014      5.477553
  H      -7.984013     -8.416031      3.900676
  H      -7.649180     -5.668263      5.227699
  H      -8.964462     -6.311749      2.542466
  H      -9.846513     -6.298170      4.071959
  H     -10.664629     -4.298572      5.004575
  H     -10.856447     -1.830820      5.003757
  H      -9.303264      0.425218      2.570354
  H     -10.323658      0.307931      4.017555
  H      -9.082830     -0.221157      6.284887
  H      -7.115852      0.399918      7.664682
  H      -5.107345      1.421502      6.592755
  H      -5.115216      1.869265      4.141578
  H      -7.083924      1.240583      2.764397
  H      -7.881941     -1.605700      1.899974
  H      -7.714636     -4.075474      1.878789
  H      -5.004268     -7.366145      6.811977
  H      -3.297588     -7.862532      6.902714
  H      -4.058226     -7.069671      8.292701
  H      -4.422274     -5.000649      6.974697
  H      -2.250642     -4.070154      6.966999
  H      -2.533098     -5.081189      8.389343
  H      -1.426767     -7.554665      8.277287
  H       0.702204     -8.682511      7.754415
  H       3.011986     -7.587971      5.105891
  H       2.618598     -8.888272      6.229056
  H       5.132554     -9.039006      6.319604
  H       7.148515     -8.381709      7.603800
  H       7.100573     -6.354181      9.058033
  H       5.009791     -5.004434      9.214063
  H       3.000751     -5.662508      7.927160
  H       1.886858     -5.347017      5.310985
  H      -0.237607     -4.207066      5.854043
  N      -5.820452     -3.704356      5.488467
  N      -6.987437     -2.811211      5.458318
  H      -7.398011     -2.674638      4.508140
  H      -6.752551     -1.877110      5.837763
  H      -7.730873     -3.198326      6.057833
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223964721718
  N      -4.406195     -3.308100      2.908452
  C      -3.703314     -3.668208      1.671147
  C      -3.052415     -5.030725      1.822789
  N      -3.990167     -5.947797      2.500415
  C      -5.069400     -6.402832      1.600981
  C      -6.251311     -6.873478      2.426391
  N      -6.480853     -5.960379      3.545411
  Mo     -5.046268     -4.725623      4.157174
  N      -3.663590     -5.659658      5.191157
  C      -2.687558     -6.506583      4.489363
  C      -3.300643     -7.050601      3.208550
  H      -2.365909     -7.349476      5.118782
  H      -1.769323     -5.936272      4.269415
  H      -4.055776     -7.807040      3.460906
  H      -2.539951     -7.521460      2.560573
  H      -7.137413     -6.943025      1.770257
  H      -6.068638     -7.898560      2.798484
  H      -5.363857     -5.539156      0.988853
  H      -4.716110     -7.196974      0.919044
  H      -2.908740     -2.941325      1.447166
  H      -4.392848     -3.653441      0.805828
  H      -2.168164     -4.927062      2.463132
  H      -2.730869     -5.440827      0.848565
  C      -4.642987     -1.008688      1.923488
  C      -4.480174     -1.858430      3.186574
  C      -3.314968     -1.361171      4.085807
  C      -1.935327     -1.620216      3.550785
  C      -1.292962     -2.831983      3.838262
  C      -0.026945     -3.120978      3.334185
  C       0.654485     -2.199036      2.529869
  C       2.025999     -2.515576      1.966157
  C       2.904510     -3.343787      2.876701
  C       3.298994     -2.852210      4.131284
  C       4.116752     -3.609241      4.970503
  C       4.559720     -4.874323      4.570604
  C       4.170494     -5.375499      3.327899
  C       3.345974     -4.615453      2.491519
  C       0.022559     -0.978458      2.252138
  C      -1.250930     -0.694218      2.750236
  C      -7.782450     -7.738783      4.747785
  C      -7.699652     -6.270964      4.315076
  C      -8.988183     -5.853501      3.548632
  C      -9.157929     -4.364805      3.459087
  C     -10.050085     -3.699314      4.312115
  C     -10.157967     -2.306352      4.307809
  C      -9.364119     -1.526533      3.456839
  C      -9.365207     -0.016584      3.556623
  C      -8.200711      0.446909      4.410996
  C      -8.198092      0.214692      5.796334
  C      -7.089110      0.550927      6.577648
  C      -5.963544      1.133975      5.983782
  C      -5.968254      1.393565      4.612690
  C      -7.077592      1.050786      3.834274
  C      -8.490839     -2.189403      2.578268
  C      -8.394259     -3.584247      2.572030
  C      -4.019248     -7.086743      7.194934
  C      -3.631733     -5.700963      6.669013
  C      -2.336936     -5.124104      7.309598
  C      -1.025532     -5.827099      7.058623
  C      -0.723173     -7.082252      7.608848
  C       0.483960     -7.721835      7.318230
  C       1.432907     -7.133807      6.471366
  C       2.738424     -7.815955      6.162533
  C       3.929634     -7.391225      7.008776
  C       5.133944     -8.101630      6.881409
  C       6.274941     -7.712730      7.581933
  C       6.231216     -6.604401      8.433849
  C       5.037597     -5.896331      8.574442
  C       3.895799     -6.287903      7.868619
  C       1.149519     -5.863535      5.952529
  C      -0.049955     -5.221806      6.254451
  H      -5.467132     -1.381816      1.298870
  H      -3.732803     -0.975441      1.310696
  H      -4.881678      0.022659      2.216240
  H      -5.388504     -1.696299      3.785013
  H      -3.464909     -0.283563      4.256237
  H      -3.428081     -1.865669      5.058054
  H      -1.803616     -3.554827      4.477778
  H       0.453306     -4.068038      3.587295
  H       2.532285     -1.566859      1.723977
  H       1.907274     -3.047207      1.006876
  H       2.957695     -1.865103      4.453177
  H       4.411941     -3.214114      5.944433
  H       5.192504     -5.466321      5.232793
  H       4.509982     -6.361657      3.004947
  H       3.046503     -5.012669      1.518125
  H       0.542718     -0.232871      1.645561
  H      -1.710865      0.272144      2.529202
  H      -6.840679     -8.055482      5.218893
  H      -8.592317     -7.866189      5.479299
  H      -7.990585     -8.409048      3.902099
  H      -7.653036     -5.661851      5.229811
  H      -8.970699     -6.308429      2.546118
  H      -9.851008     -6.286911      4.075967
  H     -10.676676     -4.284079      4.990193
  H     -10.865032     -1.815757      4.980483
  H      -9.287655      0.432245      2.555932
  H     -10.314018      0.321337      3.999343
  H      -9.075578     -0.234174      6.268711
  H      -7.108798      0.373216      7.654702
  H      -5.097818      1.399635      6.591956
  H      -5.104020      1.868027      4.144727
  H      -7.073364      1.254140      2.761280
  H      -7.868340     -1.604647      1.897279
  H      -7.706480     -4.074525      1.882617
  H      -5.011069     -7.366713      6.812399
  H      -3.305695     -7.868066      6.900043
  H      -4.063312     -7.077930      8.293614
  H      -4.422195     -5.003346      6.981707
  H      -2.247452     -4.079661      6.972883
  H      -2.532521     -5.090157      8.394752
  H      -1.431076     -7.565973      8.284322
  H       0.695636     -8.697723      7.762371
  H       2.997605     -7.626203      5.105749
  H       2.617804     -8.906570      6.256089
  H       5.173959     -8.971488      6.220461
  H       7.200930     -8.279485      7.468008
  H       7.121594     -6.299869      8.986296
  H       4.988966     -5.033297      9.241330
  H       2.969565     -5.724363      7.989394
  H       1.887088     -5.365580      5.318238
  H      -0.235651     -4.222721      5.857846
  N      -5.821553     -3.702783      5.491887
  N      -6.988675     -2.808922      5.457503
  H      -7.412621     -2.695325      4.509945
  H      -6.746995     -1.865220      5.808204
  H      -7.721087     -3.180128      6.079764
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223970946647
  N      -4.403899     -3.307731      2.909828
  C      -3.700384     -3.667803      1.672891
  C      -3.049531     -5.030253      1.824930
  N      -3.987795     -5.947185      2.501971
  C      -5.066627     -6.401778      1.601840
  C      -6.249223     -6.872261      2.426365
  N      -6.479181     -5.959523      3.545624
  Mo     -5.044712     -4.725137      4.158369
  N      -3.662999     -5.659859      5.193125
  C      -2.686520     -6.506537      4.491693
  C      -3.298804     -7.050143      3.210306
  H      -2.365561     -7.349766      5.121008
  H      -1.767946     -5.936319      4.272711
  H      -4.054194     -7.806549      3.461984
  H      -2.537745     -7.520964      2.562734
  H      -7.134911     -6.941272      1.769608
  H      -6.067106     -7.897531      2.798152
  H      -5.360458     -5.537893      0.989710
  H      -4.713187     -7.195888      0.919928
  H      -2.905693     -2.940918      1.449356
  H      -4.389422     -3.653048      0.807178
  H      -2.165619     -4.926652      2.465753
  H      -2.727488     -5.440363      0.850864
  C      -4.642723     -1.009425      1.923219
  C      -4.478471     -1.857922      3.186999
  C      -3.312443     -1.359506      4.084534
  C      -1.933318     -1.620447      3.549058
  C      -1.292347     -2.832705      3.837288
  C      -0.026747     -3.123524      3.333318
  C       0.655631     -2.203198      2.528090
  C       2.026892     -2.522075      1.965127
  C       2.903926     -3.350069      2.877369
  C       3.298293     -2.856989      4.131427
  C       4.113760     -3.614123      4.972806
  C       4.554226     -4.881005      4.575812
  C       4.165272     -5.383616      3.333570
  C       3.343361     -4.623274      2.494839
  C       0.024837     -0.982340      2.248846
  C      -1.248185     -0.696109      2.747136
  C      -7.781629     -7.738012      4.747195
  C      -7.698362     -6.270129      4.314677
  C      -8.986513     -5.852261      3.547820
  C      -9.155964     -4.363496      3.458212
  C     -10.047966     -3.697999      4.311406
  C     -10.156296     -2.305077      4.306756
  C      -9.362827     -1.525231      3.455502
  C      -9.364320     -0.015293      3.555097
  C      -8.201139      0.448809      4.410903
  C      -8.199817      0.215785      5.796124
  C      -7.092126      0.552782      6.578931
  C      -5.966621      1.137652      5.986730
  C      -5.970083      1.398046      4.615797
  C      -7.078029      1.054236      3.835829
  C      -8.489538     -2.188074      2.576892
  C      -8.392737     -3.582921      2.570751
  C      -4.021685     -7.091836      7.192753
  C      -3.633846     -5.704582      6.671002
  C      -2.340336     -5.129280      7.315405
  C      -1.028307     -5.830656      7.063392
  C      -0.725590     -7.087633      7.609226
  C       0.482208     -7.725393      7.317024
  C       1.430980     -7.133964      6.472304
  C       2.737168     -7.813787      6.161243
  C       3.929206     -7.385887      7.004735
  C       5.137193     -8.088568      6.869209
  C       6.278564     -7.696427      7.567260
  C       6.231694     -6.592415      8.424658
  C       5.034515     -5.892121      8.573338
  C       3.892305     -6.286908      7.869915
  C       1.147056     -5.862041      5.957923
  C      -0.052594     -5.221908      6.262101
  H      -5.467204     -1.383472      1.299569
  H      -3.733012     -0.976367      1.309744
  H      -4.881704      0.022079      2.215176
  H      -5.386377     -1.695630      3.786091
  H      -3.461736     -0.281530      4.253117
  H      -3.425228     -1.862192      5.057757
  H      -1.803928     -3.554614      4.477038
  H       0.452462     -4.070914      3.587007
  H       2.534457     -1.574309      1.721834
  H       1.907723     -3.054891      1.006562
  H       2.958396     -1.868740      4.451338
  H       4.408663     -3.217901      5.946388
  H       5.184793     -5.473300      5.239937
  H       4.502785     -6.371217      3.012940
  H       3.043752     -5.021801      1.522001
  H       0.545725     -0.237907      1.641479
  H      -1.706976      0.270639      2.525441
  H      -6.840194     -8.054855      5.218909
  H      -8.592032     -7.865403      5.478116
  H      -7.989245     -8.408150      3.901327
  H      -7.652074     -5.661186      5.229539
  H      -8.968824     -6.307243      2.545333
  H      -9.849620     -6.285444      4.074890
  H     -10.674340     -4.282770      4.989675
  H     -10.863354     -1.814544      4.979484
  H      -9.285735      0.433439      2.554432
  H     -10.313754      0.322455      3.996621
  H      -9.077308     -0.234429      6.267198
  H      -7.112851      0.374366      7.655847
  H      -5.101948      1.404082      6.596072
  H      -5.105970      1.873995      4.149140
  H      -7.072835      1.258367      2.762989
  H      -7.867461     -1.603311      1.895485
  H      -7.705135     -4.073129      1.881094
  H      -5.012522     -7.371487      6.807422
  H      -3.306995     -7.872001      6.897505
  H      -4.068114     -7.085699      8.291358
  H      -4.425045     -5.008018      6.984166
  H      -2.251006     -4.083606      6.982509
  H      -2.537311     -5.099302      8.400421
  H      -1.433658     -7.574243      8.282496
  H       0.694270     -8.702747      7.757743
  H       2.993934     -7.623974      5.103902
  H       2.618857     -8.904614      6.255581
  H       5.179834     -8.954845      6.203710
  H       7.207418     -8.257142      7.446961
  H       7.122457     -6.285227      8.975010
  H       4.983472     -5.032508      9.244453
  H       2.963409     -5.729110      7.996605
  H       1.884783     -5.361224      5.326075
  H      -0.238503     -4.221420      5.869418
  N      -5.821024     -3.702484      5.492623
  N      -6.988365     -2.808927      5.457869
  H      -7.412417     -2.695857      4.510276
  H      -6.747125     -1.864919      5.808062
  H      -7.720776     -3.180010      6.080268
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.223983687074
  N      -4.402660     -3.307796      2.911473
  C      -3.698525     -3.668020      1.674943
  C      -3.048538     -5.030860      1.827158
  N      -3.987844     -5.947366      2.503343
  C      -5.066563     -6.400868      1.602529
  C      -6.249885     -6.870796      2.426329
  N      -6.479886     -5.958203      3.545711
  Mo     -5.044689     -4.725117      4.159499
  N      -3.664137     -5.661131      5.194633
  C      -2.687876     -6.508245      4.493402
  C      -3.299948     -7.051039      3.211579
  H      -2.367850     -7.351903      5.122604
  H      -1.768759     -5.938632      4.275076
  H      -4.055985     -7.806989      3.462690
  H      -2.538969     -7.522200      2.564166
  H      -7.135263     -6.939149      1.769092
  H      -6.068598     -7.896276      2.797951
  H      -5.359543     -5.536538      0.990621
  H      -4.713360     -7.194932      0.920436
  H      -2.903284     -2.941562      1.452002
  H      -4.386958     -3.652741      0.808750
  H      -2.165069     -4.927838      2.468693
  H      -2.726006     -5.440980      0.853259
  C      -4.642023     -1.009775      1.924309
  C      -4.477504     -1.857962      3.188289
  C      -3.311364     -1.359181      4.085524
  C      -1.932323     -1.621619      3.550601
  C      -1.292257     -2.833961      3.840432
  C      -0.026902     -3.126374      3.336796
  C       0.656105     -2.207730      2.530218
  C       2.027002     -2.528784      1.967673
  C       2.903724     -3.354722      2.882107
  C       3.296220     -2.859409      4.135888
  C       4.111133     -3.614696      4.979446
  C       4.553015     -4.881879      4.584973
  C       4.165988     -5.386674      3.343010
  C       3.344549     -4.628207      2.502079
  C       0.026207     -0.986795      2.249278
  C      -1.246535     -0.698882      2.747363
  C      -7.783822     -7.736299      4.746142
  C      -7.699782     -6.268402      4.313872
  C      -8.987267     -5.850064      3.546186
  C      -9.155869     -4.361230      3.455737
  C     -10.048966     -3.694960      4.307138
  C     -10.156577     -2.301965      4.301780
  C      -9.361050     -1.522863      3.451820
  C      -9.361160     -0.012955      3.551405
  C      -8.198672      0.449908      4.408802
  C      -8.198571      0.214904      5.793711
  C      -7.091475      0.550500      6.577956
  C      -5.965357      1.136018      5.987541
  C      -5.967680      1.398535      4.617019
  C      -7.075016      1.056054      3.835579
  C      -8.486674     -2.186485      2.574857
  C      -8.390802     -3.581382      2.569160
  C      -4.024440     -7.094339      7.193127
  C      -3.635837     -5.706871      6.672525
  C      -2.342466     -5.132544      7.318061
  C      -1.030651     -5.834408      7.066346
  C      -0.728523     -7.091518      7.612098
  C       0.479258     -7.729595      7.320221
  C       1.428438     -7.138391      6.475847
  C       2.734515     -7.818283      6.164738
  C       3.929324     -7.383151      7.000620
  C       5.143411     -8.072066      6.849208
  C       6.286902     -7.672548      7.539441
  C       6.236203     -6.574960      8.404940
  C       5.033111     -5.888568      8.569437
  C       3.888689     -6.290715      7.873739
  C       1.145014     -5.866313      5.961509
  C      -0.054475     -5.225875      6.265417
  H      -5.466489     -1.384034      1.300764
  H      -3.732378     -0.976622      1.310762
  H      -4.881252      0.021725      2.216091
  H      -5.385339     -1.695613      3.787515
  H      -3.460061     -0.280948      4.252921
  H      -3.424702     -1.860733      5.059267
  H      -1.804469     -3.554799      4.480891
  H       0.451615     -4.073782      3.591659
  H       2.535006     -1.581919      1.721743
  H       1.907264     -3.064105      1.010577
  H       2.955159     -1.870954      4.453942
  H       4.404467     -3.216842      5.952846
  H       5.183040     -5.472768      5.250850
  H       4.504565     -6.374563      3.024369
  H       3.046282     -5.028510      1.529547
  H       0.547618     -0.243590      1.640857
  H      -1.704573      0.267942      2.524450
  H      -6.842883     -8.053460      5.218638
  H      -8.594917     -7.863639      5.476306
  H      -7.990811     -8.406269      3.900000
  H      -7.653887     -5.659567      5.228811
  H      -8.969396     -6.305533      2.543912
  H      -9.850943     -6.282496      4.072951
  H     -10.676845     -4.279118      4.984542
  H     -10.864439     -1.810798      4.973200
  H      -9.280742      0.435718      2.550848
  H     -10.310841      0.325822      3.991614
  H      -9.076533     -0.235882      6.263373
  H      -7.113135      0.370498      7.654590
  H      -5.101128      1.401340      6.597997
  H      -5.103122      1.875093      4.151825
  H      -7.068929      1.261811      2.763059
  H      -7.862920     -1.602270      1.894525
  H      -7.702263     -4.072231      1.880913
  H      -5.015037     -7.373508      6.806830
  H      -3.309677     -7.874471      6.897961
  H      -4.071761     -7.088908      8.291701
  H      -4.426937     -5.010235      6.985797
  H      -2.252460     -4.086718      6.985845
  H      -2.540041     -5.103106      8.402976
  H      -1.436876     -7.577976      8.285201
  H       0.690876     -8.707024      7.760983
  H       2.987386     -7.635113      5.105276
  H       2.618052     -8.908668      6.266561
  H       5.189151     -8.933038      6.177063
  H       7.220572     -8.222325      7.406594
  H       7.128753     -6.261928      8.949066
  H       4.979134     -5.034060      9.246810
  H       2.955315     -5.743323      8.012245
  H       1.883301     -5.365529      5.330284
  H      -0.239943     -4.225261      5.872884
  N      -5.821672     -3.702615      5.493530
  N      -6.989220     -2.809017      5.457841
  H      -7.414945     -2.699071      4.510621
  H      -6.747364     -1.863756      5.804281
  H      -7.720185     -3.178077      6.083072
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.224095893329
  N      -4.389995     -3.308659      2.914209
  C      -3.678313     -3.672847      1.683210
  C      -3.034802     -5.037876      1.842009
  N      -3.982477     -5.949614      2.512625
  C      -5.058886     -6.397274      1.606274
  C      -6.249165     -6.860467      2.423741
  N      -6.481508     -5.946471      3.541843
  Mo     -5.041626     -4.721529      4.162063
  N      -3.672082     -5.664988      5.205018
  C      -2.695633     -6.516307      4.508956
  C      -3.303412     -7.056450      3.223958
  H      -2.382968     -7.361448      5.139708
  H      -1.772770     -5.950739      4.295789
  H      -4.064085     -7.809115      3.470981
  H      -2.541263     -7.530921      2.580334
  H      -7.131038     -6.924781      1.761447
  H      -6.075199     -7.886723      2.796631
  H      -5.344175     -5.531644      0.992621
  H      -4.706535     -7.193393      0.926106
  H      -2.878548     -2.949798      1.465445
  H      -4.360332     -3.655418      0.811980
  H      -2.156023     -4.936731      2.490256
  H      -2.706297     -5.450832      0.871281
  C      -4.632953     -1.015255      1.917882
  C      -4.466389     -1.858041      3.185374
  C      -3.299453     -1.354854      4.079897
  C      -1.920967     -1.630132      3.550194
  C      -1.286423     -2.841029      3.857754
  C      -0.022394     -3.146266      3.358171
  C       0.663988     -2.243170      2.537059
  C       2.032838     -2.580073      1.978913
  C       2.908627     -3.388716      2.909708
  C       3.294177     -2.871455      4.156855
  C       4.108615     -3.609612      5.015717
  C       4.557309     -4.881232      4.643771
  C       4.176676     -5.408068      3.408961
  C       3.355540     -4.666685      2.552343
  C       0.039303     -1.023973      2.237665
  C      -1.231481     -0.722533      2.732811
  C      -7.794997     -7.721489      4.736473
  C      -7.706518     -6.254206      4.303196
  C      -8.988829     -5.835050      3.527520
  C      -9.154422     -4.346092      3.434657
  C     -10.054011     -3.677898      4.277478
  C     -10.157600     -2.284593      4.272134
  C      -9.349950     -1.507233      3.432376
  C      -9.340615      0.002016      3.538425
  C      -8.186477      0.451181      4.414005
  C      -8.207579      0.209118      5.797619
  C      -7.107887      0.529245      6.598569
  C      -5.968037      1.106431      6.026510
  C      -5.949414      1.376674      4.657642
  C      -7.049284      1.049213      3.859348
  C      -8.469521     -2.172724      2.562754
  C      -8.379098     -3.567929      2.555329
  C      -4.049961     -7.104064      7.196847
  C      -3.654551     -5.715881      6.683166
  C      -2.363979     -5.147920      7.339927
  C      -1.053178     -5.852709      7.091766
  C      -0.756588     -7.111647      7.635411
  C       0.450511     -7.752730      7.345181
  C       1.403433     -7.162488      6.504886
  C       2.707296     -7.844877      6.190679
  C       3.921229     -7.362814      6.971384
  C       5.162477     -7.971540      6.725085
  C       6.320039     -7.523468      7.359316
  C       6.256933     -6.457944      8.263614
  C       5.027280     -5.853408      8.523805
  C       3.868495     -6.303796      7.883470
  C       1.125500     -5.887795      5.993060
  C      -0.072670     -5.244976      6.295059
  H      -5.456998     -1.393629      1.296216
  H      -3.723955     -0.983191      1.303423
  H      -4.873951      0.017106      2.205312
  H      -5.373722     -1.694734      3.785192
  H      -3.443116     -0.274310      4.236114
  H      -3.417525     -1.845433      5.058628
  H      -1.802951     -3.551109      4.506763
  H       0.452375     -4.091949      3.625836
  H       2.543481     -1.640069      1.712746
  H       1.909209     -3.134777      1.033392
  H       2.947993     -1.879301      4.457519
  H       4.396667     -3.194898      5.983690
  H       5.187245     -5.458858      5.321281
  H       4.520279     -6.399874      3.108185
  H       3.062134     -5.084078      1.585472
  H       0.563941     -0.292273      1.618175
  H      -1.684838      0.243382      2.496853
  H      -6.858229     -8.038564      5.217227
  H      -8.612472     -7.847984      5.459625
  H      -7.994842     -8.392121      3.889241
  H      -7.664988     -5.644673      5.217829
  H      -8.965920     -6.291276      2.525659
  H      -9.856533     -6.265620      4.049218
  H     -10.690385     -4.260542      4.948240
  H     -10.869888     -1.791974      4.937797
  H      -9.242762      0.454381      2.541018
  H     -10.293608      0.346447      3.966895
  H      -9.096353     -0.235371      6.252790
  H      -7.145897      0.343732      7.673810
  H      -5.109405      1.359423      6.649967
  H      -5.074114      1.847363      4.206900
  H      -7.026618      1.260663      2.788164
  H      -7.836387     -1.589545      1.890270
  H      -7.684921     -4.060465      1.874025
  H      -5.037139     -7.381006      6.800404
  H      -3.333120     -7.884365      6.907360
  H      -4.108141     -7.100888      8.294933
  H      -4.445982     -5.018396      6.993648
  H      -2.268928     -4.100644      7.013926
  H      -2.568306     -5.123852      8.423677
  H      -1.468022     -7.597486      8.305810
  H       0.657771     -8.731849      7.784234
  H       2.931266     -7.706090      5.118067
  H       2.602895     -8.930897      6.342325
  H       5.218596     -8.804560      6.019319
  H       7.275391     -8.008873      7.151186
  H       7.161323     -6.105860      8.762417
  H       4.964103     -5.024260      9.231213
  H       2.915013     -5.816338      8.090939
  H       1.868066     -5.387410      5.366323
  H      -0.254691     -4.242670      5.905368
  N      -5.824518     -3.697838      5.491761
  N      -6.994621     -2.805574      5.451154
  H      -7.422302     -2.702552      4.504063
  H      -6.753585     -1.857532      5.790711
  H      -7.722912     -3.171912      6.080923
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.224246749633
  N      -4.380948     -3.300402      2.899476
  C      -3.662745     -3.667978      1.673256
  C      -3.019135     -5.031757      1.840553
  N      -3.968808     -5.941675      2.510036
  C      -5.042268     -6.391138      1.601182
  C      -6.236177     -6.850753      2.415118
  N      -6.473022     -5.934163      3.530644
  Mo     -5.033429     -4.708722      4.151471
  N      -3.669269     -5.650620      5.202899
  C      -2.689364     -6.502903      4.512798
  C      -3.291554     -7.046272      3.226352
  H      -2.378959     -7.346478      5.146642
  H      -1.766114     -5.936851      4.302409
  H      -4.052321     -7.799374      3.471708
  H      -2.526190     -7.521186      2.586823
  H      -7.115280     -6.915563      1.749221
  H      -6.064876     -7.876318      2.790866
  H      -5.324595     -5.527584      0.983344
  H      -4.688160     -7.189971      0.925097
  H      -2.862061     -2.945015      1.458307
  H      -4.340382     -3.652724      0.798589
  H      -2.143998     -4.926500      2.493028
  H      -2.684820     -5.448426      0.873371
  C      -4.630160     -1.012722      1.894556
  C      -4.458050     -1.849016      3.165577
  C      -3.287800     -1.340845      4.054203
  C      -1.911458     -1.628649      3.525577
  C      -1.276479     -2.833217      3.856966
  C      -0.016650     -3.152100      3.354635
  C       0.664074     -2.269461      2.506822
  C       2.027632     -2.621417      1.945206
  C       2.909158     -3.411278      2.886287
  C       3.307508     -2.865007      4.116891
  C       4.127654     -3.584307      4.985874
  C       4.568318     -4.866344      4.641339
  C       4.173617     -5.422647      3.423983
  C       3.347734     -4.699444      2.556386
  C       0.039783     -1.055889      2.185211
  C      -1.226076     -0.740389      2.683788
  C      -7.784949     -7.710527      4.725760
  C      -7.699195     -6.244119      4.289022
  C      -8.980194     -5.829879      3.508623
  C      -9.152465     -4.341548      3.421946
  C     -10.054321     -3.681054      4.268329
  C     -10.160366     -2.288119      4.273166
  C      -9.352866     -1.503226      3.440420
  C      -9.341567      0.004910      3.562704
  C      -8.195550      0.438670      4.456472
  C      -8.243919      0.202941      5.840383
  C      -7.150637      0.503707      6.657521
  C      -5.990130      1.055059      6.101763
  C      -5.943992      1.319220      4.732290
  C      -7.037300      1.010508      3.917874
  C      -8.471230     -2.160837      2.565828
  C      -8.378429     -3.555929      2.548273
  C      -4.060407     -7.088921      7.193161
  C      -3.660541     -5.701320      6.681138
  C      -2.372522     -5.136250      7.345442
  C      -1.062900     -5.845285      7.103878
  C      -0.775967     -7.106432      7.646689
  C       0.429511     -7.753191      7.361779
  C       1.390958     -7.165143      6.530317
  C       2.691778     -7.855454      6.218593
  C       3.910978     -7.362394      6.983222
  C       5.155098     -7.957515      6.720882
  C       6.314844     -7.500791      7.345295
  C       6.250761     -6.438947      8.253629
  C       5.017309     -5.850260      8.532485
  C       3.856576     -6.309968      7.902810
  C       1.123428     -5.886922      6.020265
  C      -0.074609     -5.240336      6.314048
  H      -5.455734     -1.396432      1.278102
  H      -3.723881     -0.983285      1.275908
  H      -4.870963      0.021199      2.176752
  H      -5.363216     -1.685253      3.768175
  H      -3.425788     -0.257972      4.199005
  H      -3.407292     -1.819581      5.038582
  H      -1.790515     -3.527882      4.524583
  H       0.459086     -4.092530      3.638889
  H       2.538585     -1.688670      1.655314
  H       1.894404     -3.195929      1.012848
  H       2.967405     -1.864487      4.395893
  H       4.426847     -3.146616      5.940236
  H       5.204042     -5.429223      5.325667
  H       4.510574     -6.423162      3.145269
  H       3.043563     -5.139319      1.602933
  H       0.561394     -0.339459      1.545639
  H      -1.679376      0.221110      2.430419
  H      -6.849641     -8.023187      5.212113
  H      -8.605818     -7.837934      5.444883
  H      -7.978261     -8.383815      3.879129
  H      -7.661944     -5.632689      5.202634
  H      -8.950099     -6.281311      2.504848
  H      -9.848069     -6.267112      4.024414
  H     -10.689758     -4.269606      4.934826
  H     -10.873426     -1.801953      4.942733
  H      -9.230531      0.467574      2.571405
  H     -10.298153      0.347726      3.984136
  H      -9.148797     -0.221477      6.282753
  H      -7.209471      0.323110      7.732626
  H      -5.136414      1.292532      6.737939
  H      -5.052101      1.769780      4.293737
  H      -6.992668      1.216415      2.846256
  H      -7.839171     -1.571428      1.897717
  H      -7.682631     -4.042522      1.864257
  H      -5.044547     -7.365655      6.789319
  H      -3.341478     -7.869866      6.910987
  H      -4.127465     -7.083953      8.290766
  H      -4.452876     -5.002896      6.987001
  H      -2.272668     -4.088786      7.021726
  H      -2.583524     -5.113624      8.427910
  H      -1.494134     -7.590406      8.311265
  H       0.628581     -8.734919      7.798798
  H       2.908504     -7.732964      5.142694
  H       2.585653     -8.938933      6.387279
  H       5.212347     -8.785019      6.008725
  H       7.273093     -7.974345      7.123755
  H       7.157293     -6.078010      8.742077
  H       4.953513     -5.025103      9.244479
  H       2.899759     -5.834176      8.121785
  H       1.872664     -5.388877      5.399277
  H      -0.251208     -4.236578      5.925191
  N      -5.821871     -3.685842      5.477874
  N      -6.998074     -2.800277      5.440351
  H      -7.422216     -2.689398      4.492653
  H      -6.763962     -1.855508      5.793208
  H      -7.728074     -3.178501      6.061237
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.224502610921
  N      -4.371870     -3.298306      2.875983
  C      -3.646116     -3.673451      1.656573
  C      -3.004728     -5.036281      1.837074
  N      -3.958350     -5.940862      2.507478
  C      -5.031359     -6.390404      1.598394
  C      -6.228135     -6.843104      2.411813
  N      -6.465990     -5.921968      3.524181
  Mo     -5.023501     -4.696403      4.139080
  N      -3.665157     -5.637422      5.199152
  C      -2.686335     -6.497059      4.516617
  C      -3.286166     -7.044216      3.230491
  H      -2.380749     -7.338510      5.155780
  H      -1.761003     -5.934812      4.306128
  H      -4.049421     -7.794563      3.476448
  H      -2.519728     -7.523508      2.595453
  H      -7.105882     -6.907672      1.744152
  H      -6.060202     -7.867663      2.791420
  H      -5.309571     -5.529174      0.975557
  H      -4.678814     -7.193969      0.927148
  H      -2.843288     -2.951905      1.443915
  H      -4.318470     -3.661615      0.777866
  H      -2.133523     -4.926363      2.494134
  H      -2.664466     -5.459909      0.874979
  C      -4.621888     -1.022587      1.849415
  C      -4.452765     -1.844826      3.129638
  C      -3.286209     -1.325549      4.017771
  C      -1.907903     -1.624844      3.500958
  C      -1.273335     -2.821547      3.861563
  C      -0.012128     -3.150938      3.369048
  C       0.669810     -2.286677      2.503055
  C       2.037146     -2.647311      1.956625
  C       2.918681     -3.405996      2.922769
  C       3.310882     -2.820337      4.136993
  C       4.133655     -3.507649      5.028648
  C       4.581587     -4.797103      4.724198
  C       4.190262     -5.393662      3.525069
  C       3.362891     -4.701896      2.633688
  C       0.046159     -1.080960      2.153288
  C      -1.220907     -0.755048      2.641578
  C      -7.771671     -7.695901      4.731503
  C      -7.690378     -6.232179      4.284526
  C      -8.973117     -5.826828      3.502450
  C      -9.154039     -4.339698      3.418279
  C     -10.053124     -3.685065      4.272168
  C     -10.162201     -2.292660      4.283999
  C      -9.363219     -1.502130      3.448115
  C      -9.355162      0.005867      3.577824
  C      -8.211937      0.433664      4.478250
  C      -8.275890      0.213322      5.863845
  C      -7.184561      0.504944      6.686851
  C      -6.010455      1.031062      6.135477
  C      -5.948167      1.279702      4.763641
  C      -7.039717      0.980471      3.943539
  C      -8.486114     -2.153876      2.564663
  C      -8.387420     -3.548708      2.543275
  C      -4.074895     -7.063523      7.193353
  C      -3.662653     -5.681133      6.677326
  C      -2.372166     -5.124461      7.345042
  C      -1.068882     -5.849103      7.115356
  C      -0.800547     -7.109227      7.668688
  C       0.397192     -7.774112      7.392204
  C       1.369604     -7.204296      6.561835
  C       2.658744     -7.917942      6.252456
  C       3.898279     -7.396332      6.962157
  C       5.146649     -7.941327      6.623492
  C       6.319627     -7.463716      7.206252
  C       6.264855     -6.429093      8.146162
  C       5.027542     -5.891856      8.501822
  C       3.853418     -6.373605      7.914839
  C       1.123174     -5.924038      6.044379
  C      -0.068455     -5.261202      6.326747
  H      -5.444084     -1.416294      1.234707
  H      -3.713723     -0.999202      1.232902
  H      -4.864844      0.014393      2.118127
  H      -5.360111     -1.679041      3.727597
  H      -3.421783     -0.240115      4.145564
  H      -3.412825     -1.788123      5.008950
  H      -1.789136     -3.500998      4.543686
  H       0.464945     -4.083914      3.675441
  H       2.545410     -1.720787      1.643582
  H       1.910045     -3.248241      1.040193
  H       2.964823     -1.813554      4.383634
  H       4.429641     -3.039152      5.969142
  H       5.220858     -5.335345      5.424334
  H       4.531363     -6.401441      3.279671
  H       3.061611     -5.172244      1.694174
  H       0.569576     -0.378615      1.499732
  H      -1.674053      0.200570      2.366675
  H      -6.835882     -8.001937      5.220961
  H      -8.593040     -7.820620      5.450517
  H      -7.962304     -8.375591      3.889238
  H      -7.654666     -5.615420      5.194815
  H      -8.939157     -6.276607      2.498204
  H      -9.838303     -6.270058      4.017405
  H     -10.681877     -4.277996      4.941111
  H     -10.872240     -1.811672      4.960433
  H      -9.240511      0.473685      2.589503
  H     -10.313432      0.345305      3.997901
  H      -9.191193     -0.191650      6.302680
  H      -7.255062      0.336019      7.763104
  H      -5.158141      1.260696      6.776376
  H      -5.045252      1.710565      4.327773
  H      -6.982382      1.173960      2.870156
  H      -7.861888     -1.559881      1.893195
  H      -7.694578     -4.030950      1.852963
  H      -5.058728     -7.334945      6.785551
  H      -3.359791     -7.850773      6.919393
  H      -4.148048     -7.051980      8.290526
  H      -4.450962     -4.975363      6.976545
  H      -2.259740     -4.079613      7.017310
  H      -2.589565     -5.094821      8.426058
  H      -1.528265     -7.579722      8.332346
  H       0.580313     -8.756920      7.833795
  H       2.850143     -7.848290      5.167430
  H       2.548937     -8.991843      6.474254
  H       5.196687     -8.743171      5.882060
  H       7.281405     -7.895766      6.923640
  H       7.182041     -6.048880      8.598730
  H       4.971630     -5.088971      9.239432
  H       2.892379     -5.937550      8.191163
  H       1.882109     -5.440053      5.424068
  H      -0.232756     -4.258385      5.929621
  N      -5.811286     -3.668526      5.461099
  N      -6.993280     -2.790794      5.429343
  H      -7.415746     -2.672623      4.482091
  H      -6.764759     -1.849416      5.794236
  H      -7.724938     -3.179773      6.041707
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.224714762502
  N      -4.365616     -3.306063      2.854563
  C      -3.634455     -3.693617      1.642214
  C      -2.994771     -5.054318      1.840255
  N      -3.951492     -5.951067      2.516369
  C      -5.024795     -6.404937      1.609901
  C      -6.222612     -6.848984      2.426394
  N      -6.460515     -5.918713      3.531752
  Mo     -5.016523     -4.688542      4.134497
  N      -3.663138     -5.624602      5.205740
  C      -2.685739     -6.493993      4.533474
  C      -3.283808     -7.050138      3.250201
  H      -2.384038     -7.330537      5.181019
  H      -1.758773     -5.936194      4.319783
  H      -4.049223     -7.796857      3.500273
  H      -2.516514     -7.536032      2.621188
  H      -7.100166     -6.917076      1.758838
  H      -6.056063     -7.870602      2.814207
  H      -5.300322     -5.548473      0.979462
  H      -4.674057     -7.215409      0.946100
  H      -2.830028     -2.974273      1.427491
  H      -4.303217     -3.689232      0.760838
  H      -2.126137     -4.937446      2.499859
  H      -2.650203     -5.488345      0.884321
  C      -4.611336     -1.043883      1.801179
  C      -4.447893     -1.849593      3.091983
  C      -3.286076     -1.318968      3.979606
  C      -1.904956     -1.626607      3.475268
  C      -1.268676     -2.813976      3.864031
  C      -0.002260     -3.147071      3.387715
  C       0.682117     -2.296801      2.509414
  C       2.059672     -2.656969      1.989248
  C       2.945935     -3.354691      2.996404
  C       3.322985     -2.700306      4.179690
  C       4.153939     -3.325637      5.108352
  C       4.623174     -4.621715      4.873296
  C       4.244112     -5.287504      3.707232
  C       3.410017     -4.657255      2.777486
  C       0.055298     -1.102428      2.129415
  C      -1.216247     -0.771942      2.602637
  C      -7.756298     -7.685144      4.761929
  C      -7.680708     -6.226048      4.298181
  C      -8.966678     -5.833215      3.515447
  C      -9.155317     -4.347659      3.426546
  C     -10.050484     -3.693748      4.285304
  C     -10.163283     -2.301952      4.294682
  C      -9.375252     -1.510908      3.448289
  C      -9.376984     -0.001614      3.571835
  C      -8.234685      0.433585      4.470207
  C      -8.305947      0.237896      5.858769
  C      -7.214785      0.533922      6.680349
  C      -6.034071      1.039847      6.124728
  C      -5.964227      1.264335      4.748862
  C      -7.055421      0.960573      3.930198
  C      -8.502513     -2.162020      2.560497
  C      -8.396841     -3.556633      2.545104
  C      -4.092621     -7.029135      7.209152
  C      -3.665090     -5.654846      6.684104
  C      -2.369243     -5.108054      7.350619
  C      -1.073779     -5.847410      7.124002
  C      -0.825312     -7.113553      7.672032
  C       0.358785     -7.798720      7.386525
  C       1.337772     -7.242266      6.555608
  C       2.605851     -7.984740      6.226013
  C       3.870733     -7.465082      6.888507
  C       5.110935     -7.959540      6.456187
  C       6.301899     -7.492894      7.010827
  C       6.273388     -6.519173      8.014857
  C       5.044857     -6.032285      8.462347
  C       3.852716     -6.502904      7.903095
  C       1.116675     -5.951481      6.051577
  C      -0.063203     -5.270493      6.339313
  H      -5.431227     -1.446724      1.189354
  H      -3.700872     -1.030405      1.187391
  H      -4.853148     -0.002755      2.053972
  H      -5.358178     -1.678909      3.683200
  H      -3.420948     -0.231479      4.090651
  H      -3.418755     -1.766057      4.977084
  H      -1.785755     -3.480615      4.558050
  H       0.478005     -4.070865      3.716581
  H       2.554892     -1.736664      1.639994
  H       1.951720     -3.300743      1.099885
  H       2.959859     -1.687558      4.370306
  H       4.440554     -2.802839      6.022611
  H       5.270432     -5.112398      5.600213
  H       4.599904     -6.302424      3.518963
  H       3.119079     -5.180556      1.863292
  H       0.580561     -0.411407      1.465379
  H      -1.671932      0.175775      2.305514
  H      -6.817375     -7.983527      5.249861
  H      -8.573643     -7.802544      5.486714
  H      -7.950783     -8.374811      3.928400
  H      -7.644735     -5.599839      5.202322
  H      -8.931362     -6.286893      2.513176
  H      -9.827750     -6.279392      4.034525
  H     -10.671416     -4.287137      4.961098
  H     -10.870371     -1.821892      4.974814
  H      -9.265945      0.463570      2.582099
  H     -10.336626      0.332515      3.992695
  H      -9.226206     -0.151436      6.301004
  H      -7.290316      0.383356      7.758950
  H      -5.182107      1.272972      6.764820
  H      -5.056059      1.679840      4.308949
  H      -6.992274      1.134924      2.853807
  H      -7.887578     -1.567845      1.880556
  H      -7.707624     -4.038603      1.850722
  H      -5.079202     -7.292061      6.802849
  H      -3.386231     -7.826037      6.940819
  H      -4.165909     -7.008589      8.306183
  H      -4.446647     -4.938494      6.975423
  H      -2.245831     -4.065264      7.020306
  H      -2.587695     -5.073351      8.431335
  H      -1.560847     -7.575991      8.332452
  H       0.524177     -8.789279      7.817717
  H       2.766914     -7.945870      5.135104
  H       2.483514     -9.051531      6.476354
  H       5.139943     -8.710629      5.662361
  H       7.256961     -7.882949      6.654102
  H       7.204385     -6.145597      8.444099
  H       5.010284     -5.277008      9.249810
  H       2.897180     -6.107831      8.251917
  H       1.883136     -5.476688      5.433458
  H      -0.212944     -4.263186      5.947393
  N      -5.797483     -3.645518      5.447625
  N      -6.980808     -2.772017      5.420821
  H      -7.403231     -2.650208      4.474328
  H      -6.752444     -1.833298      5.792180
  H      -7.714699     -3.164563      6.028506
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.224860858133
  N      -4.368392     -3.308461      2.849373
  C      -3.636346     -3.693918      1.636916
  C      -2.999217     -5.056185      1.832615
  N      -3.957926     -5.952802      2.506226
  C      -5.032985     -6.401094      1.598934
  C      -6.231435     -6.845157      2.414563
  N      -6.466340     -5.918281      3.523407
  Mo     -5.019781     -4.692079      4.127789
  N      -3.669248     -5.635069      5.196578
  C      -2.693585     -6.504822      4.522205
  C      -3.292772     -7.055682      3.236997
  H      -2.393657     -7.343768      5.167410
  H      -1.765424     -5.948354      4.309993
  H      -4.059852     -7.801450      3.484725
  H      -2.526446     -7.541374      2.606647
  H      -7.109568     -6.908667      1.747298
  H      -6.066937     -7.868499      2.798664
  H      -5.306765     -5.541757      0.971701
  H      -4.684865     -7.210213      0.932096
  H      -2.830327     -2.975399      1.425353
  H      -4.303872     -3.686020      0.754649
  H      -2.131093     -4.942389      2.493419
  H      -2.654356     -5.488704      0.876096
  C      -4.609420     -1.043675      1.801225
  C      -4.447791     -1.852297      3.090313
  C      -3.284618     -1.326056      3.978741
  C      -1.904226     -1.639351      3.475845
  C      -1.270114     -2.826573      3.869254
  C      -0.006334     -3.165537      3.390507
  C       0.677753     -2.321745      2.505479
  C       2.052788     -2.689114      1.984100
  C       2.945017     -3.362202      3.002496
  C       3.318824     -2.682152      4.172011
  C       4.151906     -3.285002      5.113595
  C       4.625228     -4.584243      4.905854
  C       4.250502     -5.274535      3.752771
  C       3.415169     -4.666639      2.809591
  C       0.054424     -1.126421      2.123246
  C      -1.214755     -0.790002      2.598779
  C      -7.764721     -7.685889      4.749580
  C      -7.685667     -6.225202      4.291073
  C      -8.972858     -5.825321      3.513566
  C      -9.157460     -4.338752      3.430679
  C     -10.042628     -3.684879      4.300001
  C     -10.151390     -2.292799      4.314493
  C      -9.370553     -1.501477      3.461501
  C      -9.369326      0.007747      3.587969
  C      -8.217084      0.440106      4.475203
  C      -8.274404      0.243460      5.864231
  C      -7.174094      0.536450      6.674719
  C      -5.998172      1.040409      6.107323
  C      -5.942262      1.266170      4.731001
  C      -7.042516      0.965554      3.923439
  C      -8.508759     -2.152412      2.563163
  C      -8.405597     -3.547195      2.544177
  C      -4.102510     -7.038497      7.200406
  C      -3.670748     -5.665742      6.674747
  C      -2.374073     -5.121260      7.341647
  C      -1.080022     -5.865173      7.122166
  C      -0.837635     -7.129365      7.677010
  C       0.347598     -7.817515      7.403213
  C       1.334952     -7.264956      6.580043
  C       2.605468     -8.010166      6.264977
  C       3.871367     -7.456456      6.897044
  C       5.114644     -7.864584      6.389366
  C       6.304328     -7.375714      6.927008
  C       6.271680     -6.464887      7.988561
  C       5.041167     -6.061863      8.507962
  C       3.850118     -6.554931      7.965652
  C       1.119478     -5.975877      6.068525
  C      -0.062958     -5.293298      6.341502
  H      -5.431048     -1.442687      1.189248
  H      -3.698995     -1.032138      1.187265
  H      -4.847684     -0.002270      2.056143
  H      -5.357793     -1.680621      3.681672
  H      -3.415213     -0.237911      4.088155
  H      -3.419848     -1.771181      4.976753
  H      -1.786597     -3.488547      4.568289
  H       0.472636     -4.088924      3.722777
  H       2.543567     -1.774964      1.613222
  H       1.942836     -3.352283      1.109452
  H       2.949856     -1.667809      4.342050
  H       4.436063     -2.742271      6.016953
  H       5.273448     -5.058497      5.642942
  H       4.609225     -6.292266      3.586868
  H       3.126155     -5.209716      1.906326
  H       0.579434     -0.440507      1.453752
  H      -1.669059      0.157188      2.297842
  H      -6.824832     -7.989756      5.232214
  H      -8.579323     -7.802506      5.477580
  H      -7.965774     -8.371833      3.914557
  H      -7.645830     -5.602676      5.197669
  H      -8.942116     -6.275742      2.509715
  H      -9.833501     -6.270674      4.034079
  H     -10.658246     -4.278619      4.980319
  H     -10.850441     -1.812764      5.002892
  H      -9.268139      0.474773      2.598096
  H     -10.324204      0.341759      4.019604
  H      -9.190675     -0.144669      6.315657
  H      -7.238651      0.384795      7.753889
  H      -5.139047      1.271115      6.738656
  H      -5.037829      1.680064      4.281976
  H      -6.990133      1.140713      2.846606
  H      -7.899514     -1.558189      1.878099
  H      -7.724510     -4.028727      1.841521
  H      -5.090490     -7.298016      6.795376
  H      -3.399310     -7.837777      6.930776
  H      -4.174337     -7.017776      8.297526
  H      -4.450072     -4.946837      6.965726
  H      -2.246866     -4.079892      7.008276
  H      -2.595063     -5.081970      8.421729
  H      -1.577822     -7.587063      8.335494
  H       0.508738     -8.806175      7.840338
  H       2.756589     -8.013280      5.172267
  H       2.491998     -9.067527      6.557266
  H       5.146034     -8.565361      5.550885
  H       7.261174     -7.697631      6.511824
  H       7.201170     -6.072907      8.404446
  H       5.003810     -5.354251      9.338392
  H       2.892159     -6.222496      8.368796
  H       1.892486     -5.503619      5.456807
  H      -0.209155     -4.288091      5.942277
  N      -5.795347     -3.647224      5.442543
  N      -6.979097     -2.775660      5.422613
  H      -7.399502     -2.645492      4.476360
  H      -6.752383     -1.839989      5.802705
  H      -7.714446     -3.174113      6.024815
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.224796864199
  N      -4.395443     -3.329182      2.845117
  C      -3.677367     -3.708937      1.622294
  C      -3.039816     -5.073590      1.803025
  N      -3.992170     -5.972197      2.484675
  C      -5.075404     -6.419615      1.585765
  C      -6.265174     -6.870816      2.410791
  N      -6.485546     -5.950841      3.526546
  Mo     -5.042831     -4.717746      4.121128
  N      -3.682494     -5.662593      5.176404
  C      -2.712460     -6.529899      4.491179
  C      -3.321974     -7.077033      3.209266
  H      -2.405664     -7.370264      5.131194
  H      -1.786319     -5.972727      4.271442
  H      -4.087926     -7.822325      3.461674
  H      -2.560739     -7.562175      2.572482
  H      -7.150898     -6.929480      1.752924
  H      -6.096085     -7.896506      2.787164
  H      -5.356333     -5.556905      0.966404
  H      -4.732325     -7.224562      0.911287
  H      -2.872849     -2.990778      1.405173
  H      -4.354205     -3.697169      0.747308
  H      -2.161740     -4.967209      2.451905
  H      -2.709675     -5.501147      0.839098
  C      -4.615816     -1.045300      1.827234
  C      -4.459491     -1.874367      3.103714
  C      -3.292675     -1.369903      3.997389
  C      -1.912508     -1.662678      3.480529
  C      -1.272000     -2.860851      3.828583
  C      -0.007767     -3.174875      3.336556
  C       0.672940     -2.294475      2.484853
  C       2.052520     -2.634046      1.956961
  C       2.956106     -3.283498      2.980909
  C       3.317778     -2.586013      4.143092
  C       4.144110     -3.173473      5.101256
  C       4.620049     -4.475295      4.917121
  C       4.266250     -5.177780      3.764925
  C       3.439195     -4.585562      2.805743
  C       0.045033     -1.087384      2.150856
  C      -1.226722     -0.776813      2.638035
  C      -7.780018     -7.716177      4.758061
  C      -7.694891     -6.252256      4.309714
  C      -8.990254     -5.836208      3.553339
  C      -9.161656     -4.347368      3.476759
  C     -10.019722     -3.686567      4.368775
  C     -10.119717     -2.293818      4.382462
  C      -9.358790     -1.508491      3.504906
  C      -9.361961      0.002250      3.618664
  C      -8.181817      0.455355      4.458431
  C      -8.177983      0.256167      5.848020
  C      -7.053695      0.576549      6.614286
  C      -5.915269      1.111450      6.001080
  C      -5.920826      1.339567      4.623859
  C      -7.044514      1.011948      3.860389
  C      -8.522760     -2.166093      2.588465
  C      -8.426796     -3.561505      2.571867
  C      -4.093615     -7.043624      7.200627
  C      -3.660930     -5.679106      6.654296
  C      -2.352955     -5.130515      7.293988
  C      -1.061371     -5.877165      7.069918
  C      -0.814758     -7.137929      7.632893
  C       0.370198     -7.825738      7.360894
  C       1.355736     -7.276909      6.531830
  C       2.630320     -8.023828      6.231034
  C       3.874418     -7.474439      6.907489
  C       5.140036     -7.845478      6.426705
  C       6.304789     -7.393280      7.045856
  C       6.224455     -6.555308      8.162987
  C       4.971648     -6.172241      8.643528
  C       3.806038     -6.628229      8.019941
  C       1.135406     -5.993484      6.010859
  C      -0.048481     -5.310531      6.280816
  H      -5.445521     -1.423259      1.213031
  H      -3.706025     -1.035923      1.212401
  H      -4.839781     -0.005309      2.099680
  H      -5.368334     -1.699747      3.696229
  H      -3.426775     -0.285094      4.132137
  H      -3.418847     -1.839878      4.985199
  H      -1.780413     -3.550160      4.506492
  H       0.475341     -4.107412      3.636366
  H       2.521819     -1.710759      1.581469
  H       1.959535     -3.305047      1.086738
  H       2.938338     -1.572771      4.297232
  H       4.416597     -2.616581      5.999665
  H       5.255830     -4.942216      5.671195
  H       4.628584     -6.196871      3.618185
  H       3.162609     -5.141172      1.905966
  H       0.564735     -0.374729      1.505637
  H      -1.687486      0.177157      2.369953
  H      -6.831112     -8.036425      5.211594
  H      -8.574713     -7.826308      5.508799
  H      -8.014726     -8.393504      3.924621
  H      -7.638092     -5.635655      5.219613
  H      -8.977836     -6.285770      2.548771
  H      -9.846357     -6.274602      4.087272
  H     -10.620552     -4.276135      5.065730
  H     -10.798643     -1.807383      5.086358
  H      -9.303155      0.462029      2.622121
  H     -10.302948      0.330368      4.084174
  H      -9.064925     -0.155387      6.335916
  H      -7.070981      0.422623      7.695023
  H      -5.037892      1.365086      6.597571
  H      -5.045907      1.776480      4.139486
  H      -7.040212      1.189512      2.782708
  H      -7.926239     -1.578421      1.886599
  H      -7.765433     -4.046641      1.853066
  H      -5.095059     -7.294705      6.824138
  H      -3.407985     -7.852095      6.913436
  H      -4.134216     -7.017426      8.299170
  H      -4.430659     -4.951548      6.949117
  H      -2.229926     -4.094608      6.941768
  H      -2.557416     -5.072017      8.376721
  H      -1.550704     -7.590143      8.299750
  H       0.537027     -8.809537      7.806798
  H       2.804193     -8.028722      5.142673
  H       2.506201     -9.080902      6.520622
  H       5.210161     -8.500346      5.554082
  H       7.279322     -7.692375      6.655303
  H       7.134144     -6.197910      8.648218
  H       4.897419     -5.514055      9.511300
  H       2.831736     -6.317822      8.401916
  H       1.905683     -5.521622      5.396569
  H      -0.195302     -4.309587      5.870417
  N      -5.787060     -3.654839      5.438889
  N      -6.956116     -2.773400      5.433720
  H      -7.371292     -2.623982      4.487803
  H      -6.719977     -1.845254      5.827305
  H      -7.699479     -3.169670      6.028019
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225017321502
  N      -4.380310     -3.328211      2.844103
  C      -3.652790     -3.715381      1.629381
  C      -3.018652     -5.079969      1.822340
  N      -3.976910     -5.973531      2.501195
  C      -5.055526     -6.422705      1.597973
  C      -6.251900     -6.865989      2.417626
  N      -6.477768     -5.939873      3.527476
  Mo     -5.033371     -4.709638      4.124712
  N      -3.679904     -5.651570      5.191390
  C      -2.708413     -6.524220      4.515582
  C      -3.312415     -7.076096      3.233339
  H      -2.407945     -7.362654      5.161289
  H      -1.779333     -5.970429      4.299009
  H      -4.080852     -7.819116      3.484990
  H      -2.548960     -7.565321      2.602352
  H      -7.133166     -6.925946      1.753988
  H      -6.088704     -7.890315      2.800176
  H      -5.330858     -5.562860      0.972114
  H      -4.710072     -7.231916      0.929822
  H      -2.845406     -2.999431      1.415216
  H      -4.322450     -3.706568      0.748759
  H      -2.146280     -4.969854      2.478047
  H      -2.680877     -5.513580      0.863770
  C      -4.610478     -1.054552      1.806488
  C      -4.451924     -1.872083      3.090566
  C      -3.288150     -1.355194      3.982303
  C      -1.907202     -1.654249      3.471854
  C      -1.269508     -2.848962      3.836380
  C      -0.004052     -3.170668      3.351961
  C       0.680531     -2.301054      2.492420
  C       2.063194     -2.648421      1.978721
  C       2.955160     -3.290295      3.017653
  C       3.294408     -2.589470      4.184920
  C       4.105725     -3.172620      5.157868
  C       4.590586     -4.472590      4.983693
  C       4.257300     -5.179555      3.828018
  C       3.444532     -4.591605      2.853652
  C       0.054497     -1.098297      2.139962
  C      -1.218673     -0.780411      2.618793
  C      -7.780238     -7.699041      4.758406
  C      -7.693993     -6.237932      4.302169
  C      -8.982831     -5.828845      3.531241
  C      -9.157026     -4.341036      3.446975
  C     -10.033373     -3.679334      4.319792
  C     -10.133439     -2.286524      4.330576
  C      -9.350952     -1.501960      3.472243
  C      -9.346141      0.007844      3.591510
  C      -8.182569      0.450068      4.459298
  C      -8.213086      0.249690      5.848569
  C      -7.104838      0.560719      6.641626
  C      -5.947738      1.086415      6.055846
  C      -5.918486      1.314381      4.679079
  C      -7.026483      0.996280      3.889019
  C      -8.496685     -2.160535      2.572802
  C      -8.404162     -3.556177      2.555692
  C      -4.107059     -7.031311      7.212561
  C      -3.667038     -5.668030      6.669435
  C      -2.358820     -5.127365      7.315698
  C      -1.073060     -5.887100      7.100414
  C      -0.839370     -7.144728      7.674534
  C       0.340539     -7.845476      7.411357
  C       1.331970     -7.313700      6.578635
  C       2.599103     -8.075106      6.282404
  C       3.866437     -7.492573      6.883749
  C       5.108310     -7.831653      6.324782
  C       6.296291     -7.335627      6.860572
  C       6.262833     -6.483848      7.969530
  C       5.033338     -6.140483      8.533270
  C       3.844810     -6.642749      7.994894
  C       1.123723     -6.033250      6.044570
  C      -0.053602     -5.337043      6.307533
  H      -5.436029     -1.443300      1.193230
  H      -3.700204     -1.044114      1.192573
  H      -4.842290     -0.013776      2.069863
  H      -5.362140     -1.698265      3.681323
  H      -3.422827     -0.269126      4.106145
  H      -3.417623     -1.814854      4.974464
  H      -1.782668     -3.530165      4.518939
  H       0.477969     -4.099377      3.665027
  H       2.538297     -1.730504      1.597043
  H       1.973367     -3.328896      1.115408
  H       2.909848     -1.577072      4.331363
  H       4.360967     -2.613578      6.060009
  H       5.215933     -4.935303      5.748084
  H       4.626902     -6.197225      3.688367
  H       3.184620     -5.149983      1.950649
  H       0.578985     -0.392658      1.490915
  H      -1.675808      0.172440      2.340856
  H      -6.836405     -8.013017      5.226745
  H      -8.584868     -7.808739      5.498569
  H      -8.000295     -8.381657      3.925423
  H      -7.646019     -5.615799      5.208606
  H      -8.959028     -6.281488      2.528194
  H      -9.843893     -6.267374      4.057035
  H     -10.649192     -4.267832      5.004502
  H     -10.825888     -1.799669      5.020922
  H      -9.260723      0.470032      2.597803
  H     -10.295363      0.342199      4.035362
  H      -9.115580     -0.153177      6.315019
  H      -7.149454      0.407647      7.721686
  H      -5.082550      1.331925      6.673175
  H      -5.028521      1.743749      4.215805
  H      -6.995115      1.174385      2.811854
  H      -7.884061     -1.572958      1.885023
  H      -7.728004     -4.042696      1.851748
  H      -5.106027     -7.279937      6.827869
  H      -3.420448     -7.841236      6.931951
  H      -4.156712     -7.004633      8.310756
  H      -4.435770     -4.937916      6.960712
  H      -2.224762     -4.093421      6.962265
  H      -2.569359     -5.065278      8.396898
  H      -1.580864     -7.584841      8.343509
  H       0.496658     -8.827007      7.866057
  H       2.740433     -8.137675      5.190705
  H       2.484796     -9.115144      6.631820
  H       5.140377     -8.489156      5.451920
  H       7.251743     -7.605536      6.406849
  H       7.190449     -6.088374      8.386429
  H       4.995424     -5.475147      9.397898
  H       2.887947     -6.358190      8.436202
  H       1.899167     -5.575283      5.425717
  H      -0.190950     -4.338063      5.889728
  N      -5.790613     -3.645980      5.434648
  N      -6.966151     -2.768114      5.419940
  H      -7.381625     -2.627087      4.472858
  H      -6.735884     -1.836167      5.807802
  H      -7.706604     -3.165839      6.016537
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225035047927
  N      -4.381855     -3.320730      2.850893
  C      -3.658939     -3.705079      1.632655
  C      -3.023103     -5.069803      1.819695
  N      -3.978273     -5.966017      2.499095
  C      -5.055922     -6.417663      1.596080
  C      -6.251229     -6.863493      2.415852
  N      -6.478506     -5.937545      3.525363
  Mo     -5.035709     -4.707405      4.126050
  N      -3.679242     -5.648081      5.189671
  C      -2.705643     -6.515996      4.511097
  C      -3.309522     -7.067518      3.228688
  H      -2.402705     -7.355269      5.154665
  H      -1.777877     -5.959471      4.295487
  H      -4.075585     -7.813101      3.480239
  H      -2.545694     -7.553814      2.595875
  H      -7.132267     -6.925491      1.752146
  H      -6.086438     -7.887589      2.798408
  H      -5.333791     -5.558283      0.970586
  H      -4.708144     -7.225459      0.927445
  H      -2.852797     -2.988328      1.416459
  H      -4.331864     -3.694840      0.754450
  H      -2.148724     -4.960457      2.472757
  H      -2.688273     -5.500728      0.858921
  C      -4.602417     -1.042313      1.822503
  C      -4.446654     -1.865763      3.103445
  C      -3.278946     -1.358497      3.995305
  C      -1.900733     -1.659436      3.478630
  C      -1.267161     -2.859189      3.833360
  C      -0.004171     -3.183472      3.343856
  C       0.681436     -2.311847      2.487107
  C       2.058819     -2.664402      1.962177
  C       2.952206     -3.324791      2.988627
  C       3.304198     -2.642231      4.163251
  C       4.117774     -3.244266      5.122742
  C       4.595002     -4.543999      4.926516
  C       4.248946     -5.233145      3.763633
  C       3.432245     -4.626837      2.803692
  C       0.058679     -1.104927      2.142770
  C      -1.211254     -0.783898      2.628061
  C      -7.782771     -7.698443      4.751483
  C      -7.696147     -6.236509      4.298545
  C      -8.984256     -5.825245      3.527530
  C      -9.158261     -4.337253      3.445106
  C     -10.040208     -3.677022      4.313210
  C     -10.142664     -2.284278      4.323991
  C      -9.355583     -1.498386      3.471607
  C      -9.347210      0.010666      3.594609
  C      -8.186434      0.447496      4.468281
  C      -8.224653      0.246101      5.857373
  C      -7.118469      0.550024      6.656046
  C      -5.955299      1.069105      6.076116
  C      -5.918017      1.297495      4.699715
  C      -7.024163      0.986470      3.904154
  C      -8.495411     -2.155546      2.576301
  C      -8.401960     -3.551032      2.557729
  C      -4.099034     -7.043078      7.201507
  C      -3.667791     -5.673342      6.667821
  C      -2.363879     -5.128711      7.318737
  C      -1.073680     -5.879766      7.099948
  C      -0.834860     -7.141806      7.662415
  C       0.350037     -7.833098      7.396891
  C       1.341239     -7.287411      6.572554
  C       2.615099     -8.037155      6.275626
  C       3.873161     -7.463372      6.903935
  C       5.125395     -7.823423      6.383715
  C       6.303545     -7.320131      6.934907
  C       6.249239     -6.442426      8.022275
  C       5.008916     -6.082022      8.551094
  C       3.830685     -6.589739      7.996247
  C       1.126656     -6.003757      6.049383
  C      -0.055226     -5.316674      6.315661
  H      -5.430739     -1.424054      1.208559
  H      -3.693158     -1.033698      1.207175
  H      -4.828865     -0.001427      2.090530
  H      -5.354942     -1.689419      3.696556
  H      -3.409414     -0.272850      4.127130
  H      -3.407486     -1.824951      4.984400
  H      -1.781753     -3.542475      4.512581
  H       0.473635     -4.116788      3.649276
  H       2.538318     -1.746374      1.586143
  H       1.957639     -3.335470      1.092687
  H       2.928958     -1.628891      4.326300
  H       4.382420     -2.699393      6.030849
  H       5.222974     -5.020481      5.680104
  H       4.613372     -6.249969      3.605366
  H       3.164602     -5.170734      1.894117
  H       0.584028     -0.397801      1.496053
  H      -1.664809      0.172698      2.357206
  H      -6.839440     -8.013228      5.220438
  H      -8.588278     -7.810782      5.490271
  H      -8.000988     -8.379037      3.916485
  H      -7.648610     -5.616045      5.206021
  H      -8.959812     -6.276145      2.523658
  H      -9.846360     -6.264328      4.051172
  H     -10.659964     -4.266561      4.993448
  H     -10.839579     -1.798592      5.010677
  H      -9.255626      0.474420      2.602072
  H     -10.297383      0.347787      4.034391
  H      -9.131580     -0.152275      6.319133
  H      -7.169203      0.396392      7.735722
  H      -5.091715      1.309057      6.697842
  H      -5.023239      1.721715      4.240997
  H      -6.986344      1.164507      2.827214
  H      -7.879952     -1.566713      1.892196
  H      -7.722597     -4.036516      1.856245
  H      -5.096034     -7.295707      6.814109
  H      -3.406690     -7.846538      6.916107
  H      -4.149691     -7.024580      8.299809
  H      -4.441838     -4.950470      6.963205
  H      -2.235393     -4.091898      6.971609
  H      -2.575707     -5.074506      8.400054
  H      -1.576917     -7.593393      8.323239
  H       0.509915     -8.818058      7.842765
  H       2.769540     -8.074340      5.184207
  H       2.501658     -9.084758      6.601355
  H       5.173707     -8.500755      5.526982
  H       7.267657     -7.606164      6.510404
  H       7.169095     -6.042266      8.451661
  H       4.954643     -5.397734      9.399919
  H       2.865558     -6.291165      8.409325
  H       1.901026     -5.535664      5.436343
  H      -0.195883     -4.314169      5.908145
  N      -5.795597     -3.649053      5.439165
  N      -6.971864     -2.770439      5.421957
  H      -7.386581     -2.629212      4.474259
  H      -6.743932     -1.838598      5.810962
  H      -7.711640     -3.170151      6.018118
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225058609064
  N      -4.384414     -3.321817      2.846814
  C      -3.663372     -3.707580      1.627919
  C      -3.027240     -5.072128      1.815226
  N      -3.981438     -5.967470      2.497060
  C      -5.059815     -6.420720      1.595729
  C      -6.254057     -6.866140      2.417365
  N      -6.479510     -5.939313      3.526352
  Mo     -5.037450     -4.707276      4.123955
  N      -3.679187     -5.645948      5.187228
  C      -2.706476     -6.514656      4.508439
  C      -3.311806     -7.067890      3.227497
  H      -2.402746     -7.353265      5.152487
  H      -1.778879     -5.958564      4.290986
  H      -4.077590     -7.813112      3.480996
  H      -2.548684     -7.555110      2.594523
  H      -7.135948     -6.928477      1.754781
  H      -6.088925     -7.889992      2.800420
  H      -5.338753     -5.562108      0.969620
  H      -4.712301     -7.229066      0.927635
  H      -2.857511     -2.991130      1.409749
  H      -4.337597     -3.698345      0.750698
  H      -2.151514     -4.962349      2.466508
  H      -2.694390     -5.504010      0.854204
  C      -4.602162     -1.043972      1.816889
  C      -4.446705     -1.866581      3.098452
  C      -3.277345     -1.360654      3.988467
  C      -1.900324     -1.665125      3.470707
  C      -1.267281     -2.864092      3.829447
  C      -0.004763     -3.190756      3.340665
  C       0.680687     -2.322909      2.479839
  C       2.059148     -2.677494      1.959237
  C       2.954907     -3.314552      2.998470
  C       3.300341     -2.609133      4.161368
  C       4.113371     -3.189981      5.134288
  C       4.596220     -4.491175      4.963679
  C       4.257396     -5.202699      3.812147
  C       3.441386     -4.617563      2.838584
  C       0.058039     -1.117502      2.130435
  C      -1.211227     -0.793626      2.615818
  C      -7.782979     -7.698093      4.756386
  C      -7.695946     -6.236625      4.301962
  C      -8.985111     -5.824982      3.532752
  C      -9.158607     -4.336951      3.449909
  C     -10.038099     -3.675924      4.319943
  C     -10.140380     -2.283184      4.330058
  C      -9.355819     -1.497958      3.474754
  C      -9.347178      0.011185      3.596540
  C      -8.185590      0.448639      4.468726
  C      -8.224006      0.251300      5.858389
  C      -7.117171      0.555425      6.656074
  C      -5.953137      1.070812      6.074569
  C      -5.915602      1.295230      4.697521
  C      -7.022373      0.983864      3.902956
  C      -8.498187     -2.155913      2.577527
  C      -8.404719     -3.551434      2.559882
  C      -4.100641     -7.037939      7.200448
  C      -3.665872     -5.669808      6.665395
  C      -2.359732     -5.127794      7.314252
  C      -1.071164     -5.881705      7.095055
  C      -0.836808     -7.146419      7.653517
  C       0.346201     -7.840405      7.386928
  C       1.340776     -7.294308      6.566896
  C       2.612154     -8.048320      6.268733
  C       3.872204     -7.475580      6.893409
  C       5.122613     -7.817007      6.357124
  C       6.301907     -7.318837      6.910958
  C       6.250273     -6.464489      8.016728
  C       5.011516     -6.122064      8.561346
  C       3.832460     -6.624551      8.003846
  C       1.131497     -6.007541      6.049336
  C      -0.049344     -5.318399      6.315275
  H      -5.432033     -1.424517      1.204299
  H      -3.693552     -1.037792      1.200605
  H      -4.826078     -0.002361      2.084231
  H      -5.354140     -1.687888      3.692123
  H      -3.405605     -0.274542      4.118716
  H      -3.405631     -1.825457      4.978370
  H      -1.781183     -3.544100      4.512532
  H       0.473009     -4.122735      3.650242
  H       2.533599     -1.763878      1.566621
  H       1.961214     -3.365098      1.102416
  H       2.919989     -1.594722      4.304762
  H       4.372814     -2.627117      6.032877
  H       5.222909     -4.951786      5.728141
  H       4.626195     -6.220909      3.674202
  H       3.178990     -5.179260      1.938345
  H       0.583192     -0.413343      1.480338
  H      -1.664525      0.162048      2.341274
  H      -6.838569     -8.013618      5.222673
  H      -8.586229     -7.808794      5.497867
  H      -8.004672     -8.379150      3.922669
  H      -7.646503     -5.615236      5.208735
  H      -8.962261     -6.276446      2.529107
  H      -9.846560     -6.263435      4.057981
  H     -10.656014     -4.264932      5.002314
  H     -10.835447     -1.796927      5.018213
  H      -9.256767      0.474136      2.603515
  H     -10.296794      0.348708      4.037228
  H      -9.131488     -0.144338      6.321378
  H      -7.168010      0.404694      7.736144
  H      -5.089077      1.311063      6.695518
  H      -5.020133      1.716506      4.237442
  H      -6.984258      1.158751      2.825503
  H      -7.885025     -1.567799      1.890687
  H      -7.727671     -4.037328      1.856437
  H      -5.099861     -7.286556      6.816198
  H      -3.412492     -7.843945      6.912254
  H      -4.147502     -7.019746      8.298923
  H      -4.437664     -4.944645      6.961061
  H      -2.229254     -4.091579      6.966057
  H      -2.570207     -5.071952      8.395779
  H      -1.581227     -7.598211      8.311436
  H       0.502337     -8.827704      7.828939
  H       2.763774     -8.090585      5.177286
  H       2.495976     -9.094308      6.599154
  H       5.168942     -8.476484      5.486438
  H       7.264584     -7.590428      6.473911
  H       7.170787     -6.067981      8.448082
  H       4.959419     -5.455803      9.424525
  H       2.868575     -6.340549      8.429950
  H       1.908575     -5.538788      5.440280
  H      -0.186148     -4.313984      5.911004
  N      -5.793023     -3.645080      5.436260
  N      -6.968542     -2.766277      5.421907
  H      -7.385659     -2.625516      4.475157
  H      -6.739815     -1.834206      5.809904
  H      -7.707475     -3.165496      6.019590
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225066213688
  N      -4.386343     -3.325411      2.847500
  C      -3.667356     -3.711897      1.627575
  C      -3.032290     -5.077207      1.813572
  N      -3.986504     -5.971687      2.496559
  C      -5.065349     -6.425025      1.595855
  C      -6.259452     -6.869650      2.418203
  N      -6.482845     -5.942721      3.527319
  Mo     -5.040818     -4.710756      4.124169
  N      -3.681620     -5.648996      5.186720
  C      -2.710316     -6.518760      4.507324
  C      -3.317187     -7.072222      3.227256
  H      -2.406495     -7.357376      5.151324
  H      -1.782469     -5.963592      4.288589
  H      -4.083423     -7.816582      3.481896
  H      -2.555041     -7.560591      2.593982
  H      -7.141863     -6.930921      1.756154
  H      -6.095204     -7.893763      2.800926
  H      -5.344247     -5.566508      0.969562
  H      -4.718250     -7.233669      0.927914
  H      -2.861118     -2.996327      1.408173
  H      -4.342734     -3.702160      0.751235
  H      -2.155339     -4.968690      2.463343
  H      -2.701714     -5.509139      0.851790
  C      -4.603008     -1.045538      1.820251
  C      -4.446915     -1.870247      3.100438
  C      -3.276999     -1.366211      3.990901
  C      -1.899889     -1.668281      3.471855
  C      -1.266427     -2.868428      3.826022
  C      -0.004057     -3.193047      3.335742
  C       0.681728     -2.321218      2.479202
  C       2.061210     -2.673162      1.959593
  C       2.956058     -3.308227      3.000891
  C       3.293670     -2.604349      4.166905
  C       4.103989     -3.184839      5.142369
  C       4.591281     -4.484337      4.971538
  C       4.260988     -5.193964      3.816365
  C       3.448034     -4.609079      2.840160
  C       0.059380     -1.114096      2.135491
  C      -1.210458     -0.792829      2.621322
  C      -7.790176     -7.698097      4.758013
  C      -7.699996     -6.237047      4.302981
  C      -8.987785     -5.823413      3.532473
  C      -9.158681     -4.335163      3.448345
  C     -10.037240     -3.672163      4.317782
  C     -10.137145     -2.279243      4.327266
  C      -9.351127     -1.495718      3.471771
  C      -9.340679      0.013490      3.592284
  C      -8.180189      0.450499      4.466081
  C      -8.220062      0.250988      5.855436
  C      -7.114436      0.554564      6.654938
  C      -5.950234      1.072080      6.075626
  C      -5.911452      1.299185      4.699080
  C      -7.016967      0.988115      3.902596
  C      -8.494196     -2.155635      2.575189
  C      -8.403114     -3.551313      2.558194
  C      -4.102172     -7.036523      7.203227
  C      -3.665130     -5.670403      6.664822
  C      -2.356539     -5.129138      7.309387
  C      -1.069041     -5.885226      7.090369
  C      -0.835180     -7.148899      7.651577
  C       0.347940     -7.843526      7.387299
  C       1.343305     -7.299291      6.566889
  C       2.615214     -8.054144      6.272580
  C       3.875253     -7.475841      6.892333
  C       5.125446     -7.811679      6.352389
  C       6.304415     -7.309934      6.903944
  C       6.252585     -6.457464      8.011015
  C       5.013881     -6.120017      8.559154
  C       3.835369     -6.626218      8.004132
  C       1.134173     -6.014027      6.045837
  C      -0.046803     -5.324088      6.309539
  H      -5.433296     -1.424842      1.207436
  H      -3.694751     -1.038123      1.203550
  H      -4.826943     -0.004495      2.089687
  H      -5.353912     -1.691462      3.694793
  H      -3.405866     -0.280561      4.124317
  H      -3.404487     -1.833980      4.979511
  H      -1.780033     -3.551272      4.506484
  H       0.473825     -4.126092      3.642006
  H       2.534005     -1.758849      1.566651
  H       1.965595     -3.361939      1.103499
  H       2.908955     -1.591698      4.311183
  H       4.356899     -2.623136      6.043541
  H       5.215139     -4.945127      5.738267
  H       4.633465     -6.210735      3.678001
  H       3.191693     -5.169826      1.937571
  H       0.584697     -0.406897      1.488832
  H      -1.663655      0.164025      2.350751
  H      -6.846594     -8.015238      5.224894
  H      -8.593949     -7.806995      5.499192
  H      -8.012713     -8.379065      3.924436
  H      -7.649844     -5.615104      5.209339
  H      -8.964561     -6.275604      2.529151
  H      -9.850511     -6.260024      4.057128
  H     -10.656195     -4.259741      5.000456
  H     -10.831638     -1.791485      5.014934
  H      -9.248468      0.475671      2.599046
  H     -10.290537      0.352507      4.031348
  H      -9.127713     -0.146306      6.316669
  H      -7.166383      0.401800      7.734670
  H      -5.087099      1.312048      6.697981
  H      -5.015888      1.722170      4.240767
  H      -6.977790      1.165164      2.825528
  H      -7.879624     -1.568995      1.888321
  H      -7.726407     -4.038537      1.855334
  H      -5.103640     -7.282302      6.823046
  H      -3.417851     -7.845013      6.912984
  H      -4.144679     -7.017260      8.301862
  H      -4.434785     -4.943052      6.960749
  H      -2.225092     -4.094274      6.957594
  H      -2.564635     -5.069259      8.391183
  H      -1.579522     -7.598715      8.310853
  H       0.504014     -8.829576      7.832099
  H       2.765650     -8.104709      5.181337
  H       2.499912     -9.097607      6.611301
  H       5.172149     -8.470198      5.480969
  H       7.266861     -7.577394      6.463844
  H       7.172706     -6.057958      8.440459
  H       4.961681     -5.455158      9.423408
  H       2.871684     -6.346816      8.433624
  H       1.911554     -5.546587      5.436312
  H      -0.182881     -4.320596      5.902577
  N      -5.793019     -3.645203      5.435685
  N      -6.966357     -2.764030      5.421948
  H      -7.384458     -2.624103      4.475557
  H      -6.735712     -1.831351      5.807653
  H      -7.705830     -3.160788      6.020629
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225072645245
  N      -4.387349     -3.325191      2.846515
  C      -3.670987     -3.712990      1.625480
  C      -3.036158     -5.078516      1.810879
  N      -3.989872     -5.972231      2.495620
  C      -5.068590     -6.427227      1.595634
  C      -6.262404     -6.871067      2.418884
  N      -6.484951     -5.942894      3.527033
  Mo     -5.043468     -4.710208      4.122951
  N      -3.683092     -5.646542      5.185665
  C      -2.712257     -6.516799      4.506279
  C      -3.320008     -7.071817      3.227326
  H      -2.407825     -7.354896      5.150681
  H      -1.784565     -5.961842      4.286285
  H      -4.086103     -7.815817      3.483481
  H      -2.558388     -7.561097      2.594116
  H      -7.145064     -6.932897      1.757221
  H      -6.098264     -7.894858      2.802512
  H      -5.347963     -5.569680      0.968191
  H      -4.721018     -7.236546      0.928769
  H      -2.864907     -2.997964      1.403781
  H      -4.348095     -3.703719      0.750449
  H      -2.157966     -4.970213      2.458960
  H      -2.707761     -5.510928      0.848579
  C      -4.600073     -1.044221      1.820629
  C      -4.444064     -1.870122      3.100102
  C      -3.271824     -1.369683      3.989571
  C      -1.895871     -1.673706      3.468575
  C      -1.264254     -2.875301      3.821220
  C      -0.002705     -3.201713      3.330140
  C       0.684213     -2.330278      2.474089
  C       2.063314     -2.684157      1.954613
  C       2.958811     -3.314339      2.998452
  C       3.292131     -2.607987      4.164167
  C       4.103253     -3.184414      5.141415
  C       4.595740     -4.482214      4.972798
  C       4.269814     -5.194315      3.817866
  C       3.456016     -4.613500      2.839906
  C       0.063650     -1.121946      2.131558
  C      -1.205437     -0.798835      2.618277
  C      -7.793996     -7.696095      4.759094
  C      -7.702518     -6.235509      4.303030
  C      -8.989647     -5.821274      3.531787
  C      -9.159797     -4.332987      3.447358
  C     -10.038885     -3.669720      4.315989
  C     -10.138647     -2.276796      4.325346
  C      -9.351594     -1.493498      3.470717
  C      -9.339430      0.015558      3.592012
  C      -8.181997      0.449157      4.471392
  C      -8.230162      0.251144      5.860750
  C      -7.127101      0.549370      6.665706
  C      -5.957033      1.059937      6.091947
  C      -5.910017      1.285989      4.715484
  C      -7.013112      0.980309      3.913543
  C      -8.493982     -2.153690      2.574850
  C      -8.403361     -3.549353      2.557698
  C      -4.103766     -7.032805      7.202835
  C      -3.665513     -5.667317      6.663744
  C      -2.356127     -5.126361      7.306764
  C      -1.068383     -5.881825      7.086412
  C      -0.834965     -7.147734      7.642857
  C       0.349042     -7.840606      7.378074
  C       1.345860     -7.292468      6.561971
  C       2.618639     -8.045838      6.267385
  C       3.877566     -7.470148      6.891850
  C       5.129235     -7.807931      6.357117
  C       6.306858     -7.307432      6.912985
  C       6.252019     -6.454457      8.019339
  C       5.011584     -6.115301      8.562840
  C       3.834674     -6.620087      8.003479
  C       1.136966     -6.005363      6.045522
  C      -0.044977     -5.317157      6.309699
  H      -5.431815     -1.421544      1.208545
  H      -3.692676     -1.037859      1.202673
  H      -4.821887     -0.002946      2.091047
  H      -5.349727     -1.689345      3.695890
  H      -3.398344     -0.284006      4.125044
  H      -3.399134     -1.838985      4.977482
  H      -1.778659     -3.557790      4.501388
  H       0.473602     -4.135799      3.635609
  H       2.535193     -1.771487      1.556812
  H       1.967045     -3.377156      1.102033
  H       2.903541     -1.596622      4.307098
  H       4.352513     -2.620678      6.042347
  H       5.220230     -4.939879      5.740902
  H       4.646289     -6.209803      3.680977
  H       3.203250     -5.176422      1.937649
  H       0.589809     -0.415118      1.485172
  H      -1.656919      0.159114      2.348714
  H      -6.850952     -8.013467      5.226935
  H      -8.598378     -7.804188      5.499712
  H      -8.016160     -8.377465      3.925752
  H      -7.651871     -5.612795      5.208828
  H      -8.965816     -6.273471      2.528477
  H      -9.853079     -6.257433      4.055660
  H     -10.658669     -4.257070      4.998116
  H     -10.833692     -1.788930      5.012372
  H      -9.241953      0.478091      2.599448
  H     -10.290480      0.356354      4.027119
  H      -9.142161     -0.141259      6.317507
  H      -7.185384      0.397479      7.745225
  H      -5.095805      1.295598      6.718581
  H      -5.009920      1.703897      4.261460
  H      -6.967355      1.156281      2.836567
  H      -7.878497     -1.567170      1.888703
  H      -7.726176     -4.036689      1.855376
  H      -5.106682     -7.276272      6.824989
  H      -3.421943     -7.842586      6.910307
  H      -4.143429     -7.014203      8.301595
  H      -4.434485     -4.939328      6.959969
  H      -2.225101     -4.091524      6.954739
  H      -2.562884     -5.066277      8.388823
  H      -1.580178     -7.600567      8.299048
  H       0.504810     -8.828272      7.819378
  H       2.770959     -8.091933      5.176165
  H       2.502564     -9.090573      6.601823
  H       5.178609     -8.467190      5.486387
  H       7.270516     -7.576775      6.476710
  H       7.170949     -6.055689      8.452009
  H       4.957130     -5.450253      9.426809
  H       2.869768     -6.339781      8.429563
  H       1.915106     -5.534942      5.439243
  H      -0.180635     -4.312173      5.906277
  N      -5.793414     -3.642197      5.433749
  N      -6.965167     -2.759056      5.420197
  H      -7.381947     -2.616759      4.473522
  H      -6.734358     -1.827311      5.808112
  H      -7.706229     -3.156303      6.016604
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225078715535
  N      -4.387806     -3.323788      2.844440
  C      -3.674487     -3.713385      1.622247
  C      -3.039752     -5.078968      1.807618
  N      -3.992936     -5.971732      2.494513
  C      -5.071360     -6.429076      1.595350
  C      -6.264817     -6.871925      2.419705
  N      -6.486928     -5.941764      3.526258
  Mo     -5.046036     -4.708016      4.120808
  N      -3.684430     -5.641519      5.184381
  C      -2.714030     -6.512695      4.505625
  C      -3.322483     -7.069912      3.227969
  H      -2.409054     -7.349896      5.150965
  H      -1.786495     -5.958011      4.284177
  H      -4.088438     -7.813420      3.485973
  H      -2.561317     -7.560435      2.595176
  H      -7.147705     -6.935069      1.758514
  H      -6.100380     -7.895042      2.804968
  H      -5.351324     -5.572954      0.966209
  H      -4.723065     -7.239409      0.930115
  H      -2.868777     -2.998831      1.397603
  H      -4.353690     -3.705094      0.748811
  H      -2.160357     -4.970481      2.453948
  H      -2.713535     -5.512233      0.844984
  C      -4.595110     -1.041759      1.820005
  C      -4.439652     -1.868857      3.098682
  C      -3.264650     -1.372824      3.987101
  C      -1.890023     -1.679908      3.464473
  C      -1.261426     -2.883472      3.815851
  C      -0.000893     -3.212824      3.324275
  C       0.688329     -2.342218      2.469248
  C       2.066965     -2.699228      1.950751
  C       2.962618     -3.325097      2.997155
  C       3.287723     -2.618698      4.165121
  C       4.100394     -3.191203      5.143423
  C       4.602660     -4.485080      4.973806
  C       4.284504     -5.197444      3.816868
  C       3.469268     -4.620516      2.837809
  C       0.070760     -1.132131      2.127709
  C      -1.197586     -0.806192      2.614642
  C      -7.796750     -7.692530      4.761156
  C      -7.704756     -6.232748      4.302864
  C      -8.991579     -5.818920      3.531024
  C      -9.161809     -4.330691      3.446028
  C     -10.041653     -3.667434      4.313851
  C     -10.142174     -2.274585      4.322616
  C      -9.354710     -1.491328      3.468410
  C      -9.341249      0.017651      3.590606
  C      -8.188434      0.446430      4.478347
  C      -8.249285      0.251757      5.867701
  C      -7.149865      0.541502      6.680585
  C      -5.970606      1.039896      6.114861
  C      -5.911056      1.263469      4.738429
  C      -7.010772      0.966605      3.928572
  C      -8.496183     -2.151520      2.573346
  C      -8.405119     -3.547119      2.556542
  C      -4.105450     -7.024862      7.203114
  C      -3.665644     -5.660511      6.662400
  C      -2.355259     -5.119879      7.303248
  C      -1.067405     -5.875082      7.081992
  C      -0.835044     -7.143433      7.633290
  C       0.349811     -7.834764      7.368276
  C       1.348469     -7.282879      6.556959
  C       2.621867     -8.034928      6.261955
  C       3.880065     -7.462885      6.891205
  C       5.132620     -7.805688      6.362042
  C       6.309706     -7.307351      6.921099
  C       6.253395     -6.451727      8.025235
  C       5.011918     -6.107848      8.563577
  C       3.835662     -6.610398      8.001002
  C       1.140375     -5.993706      6.045369
  C      -0.042415     -5.306980      6.309852
  H      -5.428346     -1.416930      1.208613
  H      -3.688550     -1.036827      1.200740
  H      -4.814362     -0.000104      2.091210
  H      -5.343673     -1.685653      3.696148
  H      -3.387775     -0.287000      4.124596
  H      -3.392392     -1.843477      4.974333
  H      -1.777386     -3.565019      4.495744
  H       0.472967     -4.148405      3.628964
  H       2.538885     -1.788656      1.548164
  H       1.969888     -3.396369      1.101666
  H       2.891632     -1.610439      4.309308
  H       4.342847     -2.627408      6.046179
  H       5.228418     -4.939740      5.742662
  H       4.668145     -6.210109      3.679105
  H       3.222792     -5.183893      1.934097
  H       0.598667     -0.426074      1.481902
  H      -1.646475      0.153194      2.345846
  H      -6.854326     -8.009126      5.230781
  H      -8.602158     -7.799673      5.500782
  H      -8.017646     -8.375167      3.928507
  H      -7.653516     -5.608607      5.207665
  H      -8.967233     -6.271317      2.527819
  H      -9.855361     -6.254957      4.054404
  H     -10.661773     -4.254686      4.995758
  H     -10.837906     -1.786896      5.009051
  H      -9.235991      0.480629      2.599095
  H     -10.294268      0.360410      4.019767
  H      -9.168064     -0.132125      6.317941
  H      -7.217744      0.391844      7.759838
  H      -5.111995      1.268444      6.747695
  H      -5.003825      1.672553      4.290669
  H      -6.955122      1.140207      2.851694
  H      -7.880354     -1.564861      1.887630
  H      -7.727502     -4.034459      1.854638
  H      -5.110310     -7.265362      6.828553
  H      -3.427053     -7.836588      6.907954
  H      -4.141301     -7.006427      8.302013
  H      -4.433684     -4.931425      6.958475
  H      -2.224442     -4.085325      6.950296
  H      -2.560479     -5.058782      8.385566
  H      -1.581627     -7.599535      8.285642
  H       0.504689     -8.824319      7.805647
  H       2.776254     -8.075408      5.170738
  H       2.504818     -9.081305      6.590744
  H       5.183510     -8.467087      5.493017
  H       7.274027     -7.580879      6.488901
  H       7.171812     -6.054371      8.460284
  H       4.956454     -5.440869      9.425989
  H       2.869947     -6.326433      8.422816
  H       1.919573     -5.520439      5.442635
  H      -0.177447     -4.300470      5.910053
  N      -5.793869     -3.636931      5.430283
  N      -6.963330     -2.750899      5.416692
  H      -7.378226     -2.605554      4.469578
  H      -6.731484     -1.820605      5.807486
  H      -7.706671     -3.148181      6.010276
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225083097911
  N      -4.387861     -3.322261      2.840682
  C      -3.676536     -3.713655      1.617892
  C      -3.041849     -5.079145      1.804136
  N      -3.994727     -5.970838      2.492973
  C      -5.073231     -6.429950      1.594761
  C      -6.266297     -6.871762      2.420246
  N      -6.488021     -5.939816      3.525411
  Mo     -5.047210     -4.705060      4.117955
  N      -3.684838     -5.636273      5.182558
  C      -2.714926     -6.508606      4.504630
  C      -3.323974     -7.067780      3.228110
  H      -2.409706     -7.344890      5.151038
  H      -1.787424     -5.954319      4.281895
  H      -4.089934     -7.810726      3.487729
  H      -2.563169     -7.559509      2.595826
  H      -7.149534     -6.936094      1.759667
  H      -6.101406     -7.894210      2.807069
  H      -5.353553     -5.574962      0.964241
  H      -4.724766     -7.241302      0.930865
  H      -2.871166     -2.999467      1.390876
  H      -4.357192     -3.706569      0.745579
  H      -2.161742     -4.970158      2.449347
  H      -2.716949     -5.513587      0.841596
  C      -4.592340     -1.039768      1.816584
  C      -4.436492     -1.867287      3.094847
  C      -3.259281     -1.373727      3.981787
  C      -1.885753     -1.684131      3.458341
  C      -1.259921     -2.889028      3.810059
  C      -0.000141     -3.221333      3.318698
  C       0.691275     -2.352344      2.463824
  C       2.069548     -2.712606      1.946979
  C       2.964982     -3.335173      2.995632
  C       3.281497     -2.629478      4.166388
  C       4.095869     -3.198366      5.145406
  C       4.608324     -4.487970      4.973892
  C       4.298112     -5.199910      3.814549
  C       3.481329     -4.626565      2.834704
  C       0.076353     -1.141142      2.121586
  C      -1.191480     -0.812321      2.608060
  C      -7.797439     -7.688620      4.763659
  C      -7.705639     -6.229623      4.302927
  C      -8.992516     -5.816831      3.530777
  C      -9.163117     -4.328687      3.445083
  C     -10.043367     -3.665440      4.312538
  C     -10.144650     -2.272699      4.320600
  C      -9.357140     -1.489520      3.466356
  C      -9.342776      0.019410      3.589761
  C      -8.195112      0.443079      4.486633
  C      -8.269854      0.252720      5.875867
  C      -7.174507      0.533511      6.697286
  C      -5.985426      1.018269      6.140278
  C      -5.912168      1.238433      4.763867
  C      -7.007982      0.950829      3.945485
  C      -8.498094     -2.149667      2.571805
  C      -8.406638     -3.545244      2.555421
  C      -4.106554     -7.015812      7.203512
  C      -3.665000     -5.652886      6.660556
  C      -2.353594     -5.112710      7.299451
  C      -1.065894     -5.868248      7.077875
  C      -0.834443     -7.137932      7.626416
  C       0.350816     -7.828641      7.361483
  C       1.350773     -7.274928      6.553071
  C       2.624595     -8.026182      6.258298
  C       3.881926     -7.457275      6.892099
  C       5.135226     -7.805551      6.368058
  C       6.311991     -7.310145      6.930243
  C       6.254728     -6.452144      8.032548
  C       5.012569     -6.102977      8.565776
  C       3.836535     -6.602590      8.000007
  C       1.143448     -5.984559      6.044039
  C      -0.039754     -5.298466      6.308423
  H      -5.426729     -1.413923      1.206118
  H      -3.686586     -1.035818      1.196089
  H      -4.809877      0.002239      2.087975
  H      -5.339104     -1.682496      3.693904
  H      -3.379458     -0.287573      4.119281
  H      -3.387449     -1.843917      4.969206
  H      -1.777350     -3.569013      4.490365
  H       0.471657     -4.157874      3.623624
  H       2.542355     -1.804065      1.540724
  H       1.972039     -3.412990      1.100617
  H       2.877454     -1.624635      4.312277
  H       4.331465     -2.635123      6.050326
  H       5.235459     -4.939872      5.743236
  H       4.689171     -6.209549      3.675452
  H       3.241238     -5.189714      1.929129
  H       0.605953     -0.436392      1.475737
  H      -1.638192      0.147956      2.338809
  H      -6.855424     -8.004030      5.234887
  H      -8.603709     -7.794770      5.502489
  H      -8.017149     -8.372805      3.931966
  H      -7.653859     -5.603979      5.206689
  H      -8.967900     -6.269630      2.527762
  H      -9.856295     -6.252869      4.054155
  H     -10.663434     -4.252623      4.994555
  H     -10.840726     -1.785160      5.006770
  H      -9.229119      0.483082      2.599561
  H     -10.298047      0.363632      4.012576
  H      -9.195910     -0.121585      6.319070
  H      -7.252838      0.386910      7.776234
  H      -5.129757      1.239283      6.779746
  H      -4.997243      1.637590      4.322929
  H      -6.941629      1.121356      2.868746
  H      -7.882261     -1.562899      1.886160
  H      -7.728847     -4.032642      1.853719
  H      -5.113131     -7.253752      6.831912
  H      -3.431378     -7.829580      6.906626
  H      -4.139176     -6.996706      8.302499
  H      -4.431940     -4.922380      6.956020
  H      -2.222610     -4.078539      6.945400
  H      -2.557595     -5.050278      8.381949
  H      -1.581885     -7.595726      8.276567
  H       0.504973     -8.819220      7.796794
  H       2.781321     -8.062091      5.167214
  H       2.506626     -9.073935      6.582233
  H       5.187096     -8.468677      5.500415
  H       7.276818     -7.587961      6.501915
  H       7.172911     -6.057061      8.470151
  H       4.956472     -5.434142      9.426708
  H       2.870225     -6.314319      8.417518
  H       1.923474     -5.509837      5.443452
  H      -0.174353     -4.291162      5.910505
  N      -5.793215     -3.630971      5.425948
  N      -6.960278     -2.742053      5.412672
  H      -7.372530     -2.592296      4.465054
  H      -6.727064     -1.813993      5.807892
  H      -7.706460     -3.139687      6.002536
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225086362361
  N      -4.387799     -3.321042      2.837156
  C      -3.677890     -3.713772      1.613957
  C      -3.043167     -5.079102      1.801208
  N      -3.995622     -5.969941      2.491765
  C      -5.074544     -6.430290      1.594612
  C      -6.267045     -6.871387      2.421225
  N      -6.488557     -5.937900      3.525169
  Mo     -5.047472     -4.702375      4.115650
  N      -3.684709     -5.632157      5.181073
  C      -2.715099     -6.505363      4.503868
  C      -3.324471     -7.065885      3.228081
  H      -2.409859     -7.340954      5.151172
  H      -1.787566     -5.951416      4.280366
  H      -4.090317     -7.808552      3.488833
  H      -2.563817     -7.558318      2.596171
  H      -7.150693     -6.936963      1.761339
  H      -6.101419     -7.893169      2.809486
  H      -5.355285     -5.576035      0.963293
  H      -4.726296     -7.242375      0.931507
  H      -2.872808     -2.999807      1.385208
  H      -4.359622     -3.707671      0.742483
  H      -2.162625     -4.969438      2.445674
  H      -2.718992     -5.514692      0.838951
  C      -4.589338     -1.038110      1.813581
  C      -4.433749     -1.866034      3.091497
  C      -3.255058     -1.374287      3.977527
  C      -1.882252     -1.687259      3.453759
  C      -1.258751     -2.893323      3.805558
  C       0.000510     -3.227759      3.314474
  C       0.694048     -2.359594      2.460492
  C       2.072176     -2.722379      1.945702
  C       2.966946     -3.342736      2.996373
  C       3.274336     -2.638761      4.170621
  C       4.089720     -3.204865      5.150391
  C       4.612064     -4.490144      4.976341
  C       4.310331     -5.200635      3.813908
  C       3.492802     -4.629982      2.833155
  C       0.081440     -1.147315      2.118090
  C      -1.186211     -0.816533      2.603839
  C      -7.796585     -7.685018      4.767254
  C      -7.705537     -6.226801      4.303898
  C      -8.992967     -5.815488      3.532024
  C      -9.164293     -4.327460      3.445337
  C     -10.044657     -3.664051      4.312636
  C     -10.146697     -2.271439      4.319648
  C      -9.359862     -1.488503      3.464478
  C      -9.345592      0.020518      3.588420
  C      -8.201724      0.440723      4.491846
  C      -8.287116      0.255680      5.881090
  C      -7.194493      0.529536      6.708448
  C      -5.997617      1.001700      6.157349
  C      -5.913909      1.217435      4.780708
  C      -7.007064      0.937027      3.956414
  C      -8.500721     -2.148754      2.570210
  C      -8.408517     -3.544354      2.554963
  C      -4.106546     -7.009008      7.203535
  C      -3.664169     -5.646925      6.659090
  C      -2.352109     -5.107125      7.296832
  C      -1.064595     -5.863088      7.075281
  C      -0.833904     -7.133528      7.622316
  C       0.351325     -7.824261      7.357170
  C       1.351911     -7.269967      6.549972
  C       2.625685     -8.021008      6.254876
  C       3.882413     -7.454038      6.891491
  C       5.135989     -7.803930      6.368691
  C       6.312654     -7.310467      6.932511
  C       6.255158     -6.452778      8.035203
  C       5.012909     -6.102067      8.566910
  C       3.836760     -6.599850      7.999488
  C       1.145344     -5.978803      6.042509
  C      -0.037760     -5.292678      6.307167
  H      -5.424740     -1.411026      1.203729
  H      -3.684073     -1.035475      1.192306
  H      -4.804834      0.004314      2.085082
  H      -5.335447     -1.680145      3.691470
  H      -3.372825     -0.287825      4.114617
  H      -3.383640     -1.843702      4.965277
  H      -1.777404     -3.572263      4.485955
  H       0.470614     -4.165247      3.619127
  H       2.546352     -1.815577      1.537016
  H       1.974843     -3.425112      1.101249
  H       2.862398     -1.637442      4.318527
  H       4.318127     -2.643011      6.058003
  H       5.239829     -4.940051      5.746308
  H       4.708609     -6.207222      3.673128
  H       3.259419     -5.191990      1.925132
  H       0.612695     -0.443240      1.472874
  H      -1.631249      0.144499      2.334508
  H      -6.854472     -7.999194      5.239076
  H      -8.602893     -7.789974      5.506227
  H      -8.016135     -8.370885      3.936887
  H      -7.653150     -5.599580      5.206568
  H      -8.968763     -6.269066      2.529357
  H      -9.856224     -6.251515      4.056255
  H     -10.664148     -4.251069      4.995312
  H     -10.842793     -1.783862      5.005750
  H      -9.225835      0.484540      2.599161
  H     -10.302631      0.365270      4.006613
  H      -9.218878     -0.109828      6.319516
  H      -7.280676      0.386782      7.787296
  H      -5.143863      1.216750      6.801394
  H      -4.992806      1.607373      4.344477
  H      -6.932661      1.103633      2.879610
  H      -7.885631     -1.562103      1.883773
  H      -7.730963     -4.032014      1.853207
  H      -5.114370     -7.245302      6.834260
  H      -3.433584     -7.824008      6.905018
  H      -4.136544     -6.989589      8.302579
  H      -4.430431     -4.915501      6.954043
  H      -2.220897     -4.073179      6.942164
  H      -2.555483     -5.043816      8.379412
  H      -1.581977     -7.592256      8.271079
  H       0.504788     -8.815563      7.791091
  H       2.783953     -8.054105      5.163928
  H       2.507240     -9.069675      6.575691
  H       5.187980     -8.466409      5.500583
  H       7.277643     -7.589248      6.505167
  H       7.173350     -6.059326      8.474247
  H       4.956671     -5.433389      9.427955
  H       2.870222     -6.309984      8.415423
  H       1.925851     -5.503532      5.442930
  H      -0.171918     -4.284878      5.910419
  N      -5.792156     -3.625790      5.422278
  N      -6.956813     -2.733938      5.409236
  H      -7.367672     -2.581436      4.461436
  H      -6.721044     -1.807700      5.807066
  H      -7.705001     -3.130512      5.997363
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225087957394
  N      -4.388132     -3.320801      2.835787
  C      -3.677896     -3.713502      1.612723
  C      -3.043015     -5.078726      1.800374
  N      -3.995284     -5.969490      2.491203
  C      -5.074676     -6.429598      1.594457
  C      -6.266803     -6.870889      2.421412
  N      -6.488203     -5.937468      3.525416
  Mo     -5.046860     -4.701699      4.115080
  N      -3.684026     -5.631668      5.180385
  C      -2.714537     -6.504980      4.503104
  C      -3.324018     -7.065433      3.227342
  H      -2.409349     -7.340547      5.150455
  H      -1.786953     -5.951131      4.279567
  H      -4.089785     -7.808175      3.488110
  H      -2.563345     -7.557726      2.595352
  H      -7.150690     -6.936667      1.761855
  H      -6.100739     -7.892597      2.809710
  H      -5.355590     -5.575090      0.963562
  H      -4.726897     -7.241556      0.930943
  H      -2.872878     -2.999454      1.384082
  H      -4.359482     -3.707582      0.741146
  H      -2.162576     -4.968755      2.444948
  H      -2.718563     -5.514612      0.838338
  C      -4.590230     -1.037892      1.812103
  C      -4.434324     -1.865709      3.090076
  C      -3.255585     -1.373378      3.975626
  C      -1.882823     -1.686895      3.452030
  C      -1.259639     -2.892973      3.804249
  C      -0.000305     -3.227566      3.313523
  C       0.693636     -2.359634      2.459632
  C       2.071820     -2.722870      1.945698
  C       2.966091     -3.343421      2.996765
  C       3.270861     -2.640471      4.172361
  C       4.086135     -3.206373      5.152316
  C       4.610909     -4.490526      4.977132
  C       4.311704     -5.200022      3.813449
  C       3.494334     -4.629550      2.832465
  C       0.081254     -1.147392      2.116679
  C      -1.186519     -0.816451      2.602032
  C      -7.795149     -7.684695      4.768358
  C      -7.704635     -6.226501      4.304713
  C      -8.992530     -5.815634      3.533356
  C      -9.164014     -4.327625      3.446337
  C     -10.043832     -3.664063      4.314143
  C     -10.145974     -2.271503      4.320766
  C      -9.359863     -1.488735      3.464714
  C      -9.346121      0.020328      3.588760
  C      -8.202720      0.440358      4.492885
  C      -8.289551      0.257341      5.882246
  C      -7.197116      0.530714      6.710059
  C      -5.999158      1.000436      6.159259
  C      -5.914041      1.214193      4.782333
  C      -7.006882      0.934104      3.957595
  C      -8.501292     -2.149080      2.570051
  C      -8.408999     -3.544733      2.555214
  C      -4.105267     -7.008004      7.203333
  C      -3.663125     -5.646009      6.658428
  C      -2.350923     -5.106220      7.296053
  C      -1.063561     -5.862398      7.074374
  C      -0.832542     -7.132318      7.622474
  C       0.352404     -7.823439      7.357036
  C       1.352411     -7.270036      6.548498
  C       2.626196     -8.021073      6.253575
  C       3.882357     -7.454743      6.892007
  C       5.136382     -7.804870      6.370073
  C       6.312644     -7.312176      6.935190
  C       6.254411     -6.455014      8.038381
  C       5.011895     -6.104198      8.569113
  C       3.835975     -6.601247      8.000344
  C       1.145569     -5.979303      6.040026
  C      -0.037218     -5.292787      6.305008
  H      -5.425932     -1.410622      1.202550
  H      -3.685086     -1.035602      1.190666
  H      -4.805210      0.004665      2.083530
  H      -5.336017     -1.680028      3.690117
  H      -3.373094     -0.286751      4.111502
  H      -3.384011     -1.841614      4.963954
  H      -1.778394     -3.571652      4.484828
  H       0.469717     -4.165037      3.618326
  H       2.546891     -1.816423      1.537185
  H       1.974875     -3.425575      1.101153
  H       2.856856     -1.640109      4.320983
  H       4.312530     -2.645380      6.060966
  H       5.238413     -4.940340      5.747352
  H       4.711833     -6.205783      3.671968
  H       3.262823     -5.190712      1.923437
  H       0.612794     -0.443464      1.471544
  H      -1.631538      0.144499      2.332372
  H      -6.852657     -7.998714      5.239510
  H      -8.600897     -7.789422      5.507985
  H      -8.015384     -8.370803      3.938376
  H      -7.652081     -5.599100      5.207247
  H      -8.968905     -6.269599      2.530851
  H      -9.855390     -6.251559      4.058340
  H     -10.662729     -4.251014      4.997415
  H     -10.841583     -1.783768      5.007247
  H      -9.225773      0.484505      2.599652
  H     -10.303503      0.364519      4.006559
  H      -9.222115     -0.106328      6.320477
  H      -7.284274      0.389531      7.789032
  H      -5.145557      1.215150      6.803619
  H      -4.992030      1.602294      4.346414
  H      -6.931513      1.099128      2.880625
  H      -7.886854     -1.562632      1.882843
  H      -7.731895     -4.032547      1.853135
  H      -5.113132     -7.244628      6.834359
  H      -3.432256     -7.822945      6.904802
  H      -4.134997     -6.988272      8.302371
  H      -4.429292     -4.914467      6.953290
  H      -2.219677     -4.072249      6.941462
  H      -2.554249     -5.042944      8.378642
  H      -1.580108     -7.590349      8.272311
  H       0.506188     -8.814307      7.791834
  H       2.785597     -8.053342      5.162787
  H       2.507536     -9.070019      6.573424
  H       5.188758     -8.466776      5.501560
  H       7.278007     -7.590857      6.508624
  H       7.172399     -6.062341      8.478548
  H       4.954999     -5.435916      9.430428
  H       2.869214     -6.311107      8.415542
  H       1.925773     -5.504580      5.439595
  H      -0.171542     -4.285259      5.907655
  N      -5.791668     -3.625086      5.421581
  N      -6.955755     -2.732543      5.408531
  H      -7.365550     -2.578383      4.460551
  H      -6.719402     -1.807336      5.808253
  H      -7.704895     -3.129295      5.995382
127
Coordinates from ORCA-job /scratch/magstr/orcajob__5655522-kb3d/orca E -6513.225088970047
  N      -4.388387     -3.321314      2.835012
  C      -3.677902     -3.714116      1.612098
  C      -3.043173     -5.079392      1.800034
  N      -3.995369     -5.969925      2.491164
  C      -5.075266     -6.429641      1.594803
  C      -6.267148     -6.870842      2.422062
  N      -6.488249     -5.937386      3.526048
  Mo     -5.046477     -4.701722      4.115076
  N      -3.683763     -5.632234      5.180227
  C      -2.714463     -6.505683      4.502818
  C      -3.324107     -7.065979      3.227068
  H      -2.409409     -7.341317      5.150151
  H      -1.786769     -5.952057      4.279278
  H      -4.089838     -7.808762      3.487810
  H      -2.563460     -7.558172      2.594970
  H      -7.151199     -6.936660      1.762711
  H      -6.101007     -7.892525      2.810420
  H      -5.356228     -5.574858      0.964303
  H      -4.728033     -7.241508      0.930886
  H      -2.872722     -3.000208      1.383654
  H      -4.359294     -3.708110      0.740375
  H      -2.162753     -4.969269      2.444631
  H      -2.718613     -5.515608      0.838180
  C      -4.590554     -1.038483      1.811037
  C      -4.434624     -1.866146      3.089168
  C      -3.256014     -1.373313      3.974549
  C      -1.883127     -1.686961      3.451232
  C      -1.260033     -2.893027      3.803628
  C      -0.000554     -3.227482      3.313221
  C       0.693717     -2.359431      2.459699
  C       2.072096     -2.722772      1.946592
  C       2.965920     -3.342821      2.998445
  C       3.268415     -2.640056      4.174764
  C       4.083200     -3.205384      5.155427
  C       4.609793     -4.488806      4.980219
  C       4.312959     -5.198066      3.815796
  C       3.496032     -4.628173      2.834097
  C       0.081422     -1.147192      2.116605
  C      -1.186565     -0.816426      2.601549
  C      -7.794852     -7.684324      4.769600
  C      -7.704372     -6.226176      4.305712
  C      -8.992487     -5.815497      3.534556
  C      -9.163946     -4.327508      3.447157
  C     -10.043380     -3.663726      4.315223
  C     -10.145363     -2.271191      4.321622
  C      -9.359644     -1.488610      3.464999
  C      -9.346159      0.020470      3.589253
  C      -8.202412      0.440638      4.492859
  C      -8.288582      0.258287      5.882297
  C      -7.195608      0.531837      6.709390
  C      -5.997935      1.001259      6.157772
  C      -5.913468      1.214307      4.780661
  C      -7.006712      0.933830      3.956652
  C      -8.501517     -2.149132      2.570069
  C      -8.409271     -3.544843      2.555584
  C      -4.104316     -7.008835      7.203147
  C      -3.662735     -5.646631      6.658293
  C      -2.350639     -5.106698      7.296185
  C      -1.063232     -5.862627      7.074053
  C      -0.831656     -7.132297      7.622528
  C       0.353083     -7.823483      7.356347
  C       1.352347     -7.270370      6.546650
  C       2.626063     -8.021301      6.251168
  C       3.881907     -7.455242      6.890584
  C       5.136249     -7.803458      6.368040
  C       6.312068     -7.310794      6.934017
  C       6.253089     -6.455559      8.038716
  C       5.010325     -6.106713      8.570051
  C       3.834779     -6.603728      8.000383
  C       1.145037     -5.979825      6.037953
  C      -0.037520     -5.293235      6.303717
  H      -5.426602     -1.410847      1.201746
  H      -3.685497     -1.036755      1.189487
  H      -4.804839      0.004244      2.082377
  H      -5.336451     -1.680535      3.689003
  H      -3.373509     -0.286585      4.109571
  H      -3.384287     -1.840729      4.963282
  H      -1.778862     -3.571794      4.484068
  H       0.469466     -4.164957      3.617988
  H       2.547628     -1.816666      1.537837
  H       1.975719     -3.425900      1.102324
  H       2.852901     -1.640297      4.323242
  H       4.307805     -2.644592      6.064640
  H       5.236820     -4.938206      5.751065
  H       4.714599     -6.203235      3.674379
  H       3.266287     -5.189100      1.924477
  H       0.613168     -0.443155      1.471766
  H      -1.631659      0.144478      2.331844
  H      -6.851985     -7.998556      5.239854
  H      -8.599868     -7.788653      5.510088
  H      -8.016166     -8.370516      3.939972
  H      -7.651750     -5.598601      5.208107
  H      -8.969227     -6.269868      2.532230
  H      -9.855145     -6.251199      4.060065
  H     -10.661966     -4.250584      4.998856
  H     -10.840585     -1.783216      5.008322
  H      -9.226419      0.484938      2.600204
  H     -10.303476      0.364027      4.007690
  H      -9.220911     -0.105115      6.321245
  H      -7.282156      0.391097      7.788469
  H      -5.143977      1.216306      6.801547
  H      -4.991613      1.602159      4.344194
  H      -6.931947      1.098250      2.879548
  H      -7.887405     -1.562966      1.882328
  H      -7.732453     -4.032830      1.853345
  H      -5.111913     -7.246199      6.833926
  H      -3.430654     -7.823311      6.904817
  H      -4.134322     -6.989075      8.302169
  H      -4.429088     -4.915304      6.953201
  H      -2.219619     -4.072505      6.942167
  H      -2.554073     -5.044084      8.378782
  H      -1.578692     -7.590116      8.273131
  H       0.507306     -8.814193      7.791351
  H       2.785897     -8.052988      5.160465
  H       2.507396     -9.070419      6.570523
  H       5.188958     -8.463824      5.498377
  H       7.277765     -7.587765      6.507096
  H       7.170812     -6.062966      8.479507
  H       4.952727     -5.439953      9.432500
  H       2.867840     -6.315085      8.416198
  H       1.924755     -5.505263      5.436771
  H      -0.172106     -4.285764      5.906327
  N      -5.791327     -3.625119      5.421536
  N      -6.954957     -2.731896      5.407975
  H      -7.364405     -2.577550      4.459893
  H      -6.717974     -1.806992      5.807952
  H      -7.704553     -3.128149      5.994607
