128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6506.965592684667
  N      -2.566413     -3.625404      2.603618
  C      -1.607397     -4.662167      2.300145
  C      -1.912328     -5.990912      3.036837
  N      -3.331201     -6.125350      3.386828
  C      -4.127177     -6.363334      2.177379
  C      -5.595506     -5.990211      2.386134
  N      -5.768879     -4.598967      2.814471
  Mo     -4.101153     -4.123837      4.032984
  N      -3.782024     -5.115336      5.820868
  C      -3.969259     -6.544007      5.769372
  C      -3.536920     -7.175740      4.400578
  H      -5.039720     -6.748928      5.915526
  H      -3.453099     -7.052526      6.587228
  H      -4.320235     -7.859198      4.067925
  H      -2.626810     -7.767604      4.522859
  H      -6.126648     -6.181569      1.442263
  H      -6.000004     -6.681951      3.142619
  H      -3.722631     -5.712221      1.408566
  H      -4.056690     -7.405462      1.840974
  H      -0.583723     -4.348021      2.596639
  H      -1.567938     -4.851081      1.221962
  H      -1.336258     -5.996376      3.961682
  H      -1.578199     -6.833605      2.418310
  C      -0.879371      2.644788      2.244562
  C      -2.284884      2.793934      1.669337
  C      -3.378589      2.544181      2.704141
  O      -3.394915      1.162970      3.212651
  C      -4.034367      0.252057      2.456676
  O      -4.609328      0.540513      1.417415
  N      -4.092999     -0.992039      3.033230
  C      -4.230244     -2.115296      2.125240
  C      -2.921561     -2.684645      1.534161
  C      -3.280056     -3.302080      0.136388
  C      -2.146193     -3.288007     -0.892901
  C      -1.779681     -1.847616     -1.262029
  C      -1.958780     -0.912028     -0.058677
  C      -1.782693     -1.654286      1.267198
  C      -8.721201     -2.043074     11.454767
  C      -8.868817     -2.491378     10.001245
  C      -7.558810     -3.075504      9.480132
  O      -7.783174     -3.631505      8.140543
  C      -6.861579     -3.638121      7.215070
  O      -5.705690     -3.201951      7.302048
  N      -7.362505     -4.149531      6.054418
  C      -6.618946     -4.763623      4.986509
  C      -7.033233     -4.394805      3.548158
  C      -8.245981     -5.246395      3.086761
  C      -8.855677     -4.703849      1.796069
  C      -9.574914     -3.377846      2.065416
  C      -8.982886     -2.688572      3.299028
  C      -7.467832     -2.898923      3.425313
  C      -2.568296      3.516302      7.050282
  C      -3.344222      2.259101      6.661062
  C      -2.419482      1.187387      6.085877
  O      -3.171018     -0.010597      5.760834
  C      -2.388546     -1.061211      5.219154
  O      -1.487294     -0.855001      4.373117
  N      -2.732730     -2.204159      5.772408
  C      -2.133944     -3.469362      5.454168
  C      -2.532523     -4.606730      6.431611
  C      -2.802785     -4.099818      7.880667
  C      -1.503587     -3.821936      8.635653
  C      -0.741133     -5.119784      8.936322
  C      -1.127074     -6.208751      7.935121
  C      -1.343488     -5.615148      6.538658
  H      -0.701111      3.396291      3.007343
  H      -0.143650      2.765714      1.456644
  H      -0.751572      1.654381      2.694944
  H      -2.436284      2.102604      0.836998
  H      -2.425984      3.810441      1.302139
  H      -4.368512      2.739273      2.283320
  H      -3.219696      3.134651      3.606892
  H      -3.291463     -1.250768      3.596582
  H      -4.982694     -1.862946      1.349181
  H      -4.524323     -3.018659      2.697988
  H      -3.675945     -4.312048      0.275165
  H      -4.104037     -2.713150     -0.277452
  H      -2.475042     -3.825899     -1.781307
  H      -1.272107     -3.803127     -0.494232
  H      -0.745784     -1.818156     -1.599881
  H      -2.412863     -1.496266     -2.074482
  H      -2.957269     -0.461065     -0.056601
  H      -1.235174     -0.098665     -0.103580
  H      -0.833197     -2.197420      1.263515
  H      -1.706452     -0.940759      2.100436
  H      -7.948864     -1.284870     11.546507
  H      -8.464987     -2.885978     12.087902
  H      -9.663201     -1.625848     11.793674
  H      -9.160160     -1.651435      9.368080
  H      -9.636093     -3.261406      9.926308
  H      -7.224860     -3.907348     10.107180
  H      -6.753848     -2.335216      9.408951
  H      -8.314065     -4.456514      6.181127
  H      -6.707588     -5.855756      5.104043
  H      -5.559727     -4.415084      5.017785
  H      -7.961441     -6.287640      2.955938
  H      -8.993472     -5.219346      3.881091
  H      -9.551527     -5.431118      1.384076
  H      -8.046248     -4.558110      1.075863
  H      -9.476554     -2.724912      1.199760
  H     -10.634984     -3.550016      2.239497
  H      -9.453881     -3.055296      4.212463
  H      -9.169009     -1.613518      3.255111
  H      -7.141021     -2.326125      4.299196
  H      -6.978024     -2.458204      2.540852
  H      -3.261276      4.255224      7.439102
  H      -2.056738      3.930314      6.187614
  H      -1.835734      3.282790      7.816238
  H      -3.850684      1.831850      7.530506
  H      -4.108809      2.479610      5.910483
  H      -1.649351      0.900942      6.813208
  H      -1.923609      1.525677      5.170587
  H      -3.774194     -2.409556      5.457375
  H      -1.031015     -3.350775      5.325692
  H      -2.513275     -3.908141      4.490873
  H      -3.416877     -3.191904      7.844010
  H      -3.395336     -4.853086      8.404716
  H      -0.908572     -3.141963      8.012490
  H      -1.732986     -3.289762      9.558147
  H      -0.974126     -5.460954      9.942783
  H       0.328474     -4.925153      8.884586
  H      -2.037691     -6.713424      8.258909
  H      -0.334871     -6.953926      7.876902
  H      -1.475647     -6.432290      5.831675
  H      -0.427604     -5.088637      6.250769
  N      -4.289705     -2.277898      5.078860
  H      -5.157845     -1.893636      5.467900
  H      -3.527950     -1.620647      5.279923
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.185959441319
  N      -2.570102     -3.611117      2.610850
  C      -1.604061     -4.642746      2.308048
  C      -1.901926     -5.971948      3.044862
  N      -3.322564     -6.114182      3.393374
  C      -4.116367     -6.357396      2.181344
  C      -5.585421     -5.994593      2.390132
  N      -5.766367     -4.604048      2.820164
  Mo     -4.103137     -4.114218      4.040985
  N      -3.776635     -5.111643      5.827968
  C      -3.961608     -6.541144      5.773714
  C      -3.526407     -7.168021      4.405416
  H      -5.031803     -6.749573      5.919919
  H      -3.443501     -7.050212      6.591421
  H      -4.307325     -7.853642      4.068812
  H      -2.613297     -7.757043      4.526859
  H      -6.115325     -6.188936      1.445122
  H      -5.986310     -6.691450      3.145008
  H      -3.714269     -5.703648      1.411796
  H      -4.038008     -7.400071      1.845202
  H      -0.581944     -4.323235      2.604031
  H      -1.564053     -4.832521      1.229121
  H      -1.327343     -5.974590      3.971344
  H      -1.562416     -6.814699      2.427845
  C      -0.960745      2.706482      2.197049
  C      -2.366104      2.834776      1.614529
  C      -3.460746      2.574350      2.644710
  O      -3.457525      1.196938      3.155870
  C      -4.081170      0.270842      2.403317
  O      -4.662923      0.540381      1.359637
  N      -4.119318     -0.966638      2.998688
  C      -4.243246     -2.108786      2.115235
  C      -2.929042     -2.677946      1.533143
  C      -3.280893     -3.308622      0.139354
  C      -2.143310     -3.296478     -0.886176
  C      -1.781601     -1.856179     -1.264556
  C      -1.969358     -0.912089     -0.067792
  C      -1.794489     -1.644773      1.264238
  C      -8.804259     -2.048431     11.442553
  C      -8.940192     -2.505491      9.990065
  C      -7.623017     -3.079206      9.478601
  O      -7.836725     -3.642253      8.142264
  C      -6.899539     -3.638883      7.223692
  O      -5.753662     -3.188379      7.330471
  N      -7.382302     -4.158759      6.056278
  C      -6.624498     -4.767338      4.991937
  C      -7.034072     -4.403742      3.551187
  C      -8.240935     -5.260060      3.085513
  C      -8.846446     -4.719203      1.791595
  C      -9.569976     -3.393172      2.057112
  C      -8.984663     -2.700610      3.293266
  C      -7.469524     -2.908659      3.424986
  C      -2.401161      3.519252      7.071467
  C      -3.209607      2.279963      6.689893
  C      -2.312101      1.182495      6.124682
  O      -3.095352      0.003825      5.808139
  C      -2.335376     -1.062812      5.268438
  O      -1.431582     -0.870303      4.421520
  N      -2.693737     -2.213047      5.818769
  C      -2.115446     -3.472741      5.477409
  C      -2.521945     -4.614952      6.444136
  C      -2.789766     -4.116743      7.895309
  C      -1.488465     -3.853780      8.653038
  C      -0.735340     -5.160506      8.944316
  C      -1.128747     -6.239688      7.933839
  C      -1.340021     -5.633499      6.541836
  H      -0.795388      3.464167      2.959259
  H      -0.220907      2.834342      1.411615
  H      -0.821596      1.719296      2.652301
  H      -2.504336      2.137845      0.783459
  H      -2.519704      3.848870      1.241223
  H      -4.452232      2.754951      2.219532
  H      -3.314487      3.169031      3.548819
  H      -3.314759     -1.197993      3.567847
  H      -4.993621     -1.875352      1.334033
  H      -4.530704     -3.010572      2.694339
  H      -3.672005     -4.320316      0.284218
  H      -4.107471     -2.727154     -0.282088
  H      -2.466259     -3.843662     -1.772818
  H      -1.267226     -3.805340     -0.480701
  H      -0.745229     -1.824401     -1.599718
  H      -2.413471     -1.513632     -2.083851
  H      -2.970320     -0.465403     -0.073301
  H      -1.249137     -0.094212     -0.116540
  H      -0.841710     -2.184358      1.267132
  H      -1.724508     -0.926813      2.093831
  H      -8.038590     -1.281259     11.535056
  H      -8.542554     -2.886690     12.082680
  H      -9.752845     -1.637700     11.776438
  H      -9.236586     -1.670516      9.350833
  H      -9.701411     -3.283383      9.914501
  H      -7.283492     -3.905380     10.111594
  H      -6.824810     -2.330991      9.407708
  H      -8.333118     -4.477654      6.173224
  H      -6.702894     -5.860189      5.109686
  H      -5.568116     -4.412254      5.029395
  H      -7.952247     -6.301777      2.956473
  H      -8.992997     -5.235509      3.877511
  H      -9.539264     -5.449459      1.375775
  H      -8.033777     -4.572286      1.073804
  H      -9.469121     -2.740007      1.190121
  H     -10.632251     -3.567382      2.225573
  H      -9.459872     -3.067613      4.205934
  H      -9.173600     -1.625057      3.247834
  H      -7.144291     -2.334533      4.299326
  H      -6.976827     -2.470066      2.541638
  H      -3.074834      4.281344      7.454105
  H      -1.876355      3.914200      6.205509
  H      -1.674648      3.272420      7.841493
  H      -3.730487      1.872811      7.561749
  H      -3.965001      2.516718      5.932945
  H      -1.548226      0.880944      6.853815
  H      -1.807591      1.502547      5.206823
  H      -3.717722     -2.432479      5.526248
  H      -1.013579     -3.364830      5.345718
  H      -2.502483     -3.902039      4.507082
  H      -3.397758     -3.205003      7.863869
  H      -3.388639     -4.870686      8.413591
  H      -0.886755     -3.173606      8.035530
  H      -1.713739     -3.325702      9.580410
  H      -0.971473     -5.508105      9.949549
  H       0.337476     -4.974255      8.895398
  H      -2.044325     -6.740412      8.253921
  H      -0.342081     -6.992380      7.870655
  H      -1.477845     -6.444418      5.827184
  H      -0.419377     -5.111440      6.257762
  N      -4.312554     -2.272760      5.086547
  H      -5.179092     -1.890711      5.478455
  H      -3.509438     -1.607411      5.310986
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.320227699793
  N      -2.578332     -3.596643      2.614364
  C      -1.604629     -4.622319      2.308242
  C      -1.891831     -5.951712      3.044575
  N      -3.314148     -6.103256      3.395102
  C      -4.109079     -6.352905      2.181219
  C      -5.577722     -6.003916      2.395586
  N      -5.765616     -4.614200      2.830037
  Mo     -4.105559     -4.104133      4.049973
  N      -3.763394     -5.109387      5.834193
  C      -3.947107     -6.540602      5.775743
  C      -3.512780     -7.161491      4.406891
  H      -5.016731     -6.753387      5.924985
  H      -3.424569     -7.051319      6.591922
  H      -4.291903     -7.849791      4.066943
  H      -2.595024     -7.747019      4.523874
  H      -6.109305     -6.201269      1.450318
  H      -5.971966     -6.709060      3.148343
  H      -3.711899     -5.695820      1.409241
  H      -4.020828     -7.396551      1.845089
  H      -0.583082     -4.297535      2.600074
  H      -1.568160     -4.812625      1.227818
  H      -1.316978     -5.952323      3.971999
  H      -1.547855     -6.795219      2.428474
  C      -1.017714      2.746438      2.167705
  C      -2.421454      2.871966      1.577552
  C      -3.520215      2.605749      2.600110
  O      -3.507918      1.230003      3.103025
  C      -4.122893      0.298319      2.346150
  O      -4.710996      0.556669      1.299734
  N      -4.142444     -0.932639      2.958479
  C      -4.259327     -2.096181      2.103063
  C      -2.941507     -2.669787      1.528282
  C      -3.288358     -3.313505      0.138778
  C      -2.146662     -3.304704     -0.882819
  C      -1.785874     -1.864403     -1.269329
  C      -1.980525     -0.911720     -0.078095
  C      -1.809058     -1.636887      1.259586
  C      -8.893344     -2.057416     11.436656
  C      -9.021604     -2.526544      9.986412
  C      -7.699495     -3.089915      9.481658
  O      -7.907350     -3.661399      8.151670
  C      -6.948686     -3.643708      7.240862
  O      -5.816892     -3.175999      7.376350
  N      -7.409424     -4.172672      6.064712
  C      -6.633538     -4.772910      5.003843
  C      -7.036900     -4.415340      3.560049
  C      -8.237950     -5.274437      3.089098
  C      -8.836982     -4.732856      1.791535
  C      -9.561433     -3.403797      2.053121
  C      -8.981967     -2.708891      3.292726
  C      -7.467417     -2.919623      3.430080
  C      -2.264096      3.538013      7.062399
  C      -3.090565      2.304438      6.699421
  C      -2.208990      1.190531      6.148036
  O      -3.014977      0.023640      5.851963
  C      -2.275377     -1.056450      5.318289
  O      -1.375711     -0.877093      4.466497
  N      -2.649130     -2.217692      5.870332
  C      -2.090104     -3.473126      5.503682
  C      -2.503506     -4.623394      6.457957
  C      -2.771809     -4.137588      7.910901
  C      -1.469678     -3.888365      8.673597
  C      -0.723364     -5.203559      8.953508
  C      -1.120818     -6.271832      7.930531
  C      -1.326720     -5.650777      6.544035
  H      -0.857484      3.504275      2.935327
  H      -0.270310      2.878763      1.386021
  H      -0.877225      1.758013      2.621866
  H      -2.552869      2.175748      0.742837
  H      -2.577239      3.887943      1.202737
  H      -4.511616      2.784780      2.171302
  H      -3.380312      3.197704      3.509770
  H      -3.334093     -1.132476      3.534733
  H      -5.008386     -1.881851      1.319773
  H      -4.542540     -2.996131      2.687686
  H      -3.676321     -4.326714      0.289112
  H      -4.117210     -2.738349     -0.290606
  H      -2.464189     -3.860899     -1.768800
  H      -1.269033     -3.810058     -0.471022
  H      -0.745909     -1.832468     -1.602090
  H      -2.415067     -1.528741     -2.096993
  H      -2.983114     -0.466689     -0.092061
  H      -1.261748     -0.089813     -0.130346
  H      -0.853788     -2.175721      1.268711
  H      -1.743754     -0.916626      2.087076
  H      -8.133849     -1.279894     11.526431
  H      -8.623244     -2.889899     12.085995
  H      -9.848136     -1.652374     11.769187
  H      -9.325577     -1.697408      9.339994
  H      -9.778034     -3.312657      9.913786
  H      -7.351436     -3.909177     10.121559
  H      -6.908755     -2.333107      9.407261
  H      -8.359178     -4.507865      6.168353
  H      -6.696554     -5.866686      5.121432
  H      -5.581340     -4.410327      5.050106
  H      -7.946704     -6.318045      2.961993
  H      -8.996053     -5.251805      3.878672
  H      -9.528549     -5.464842      1.369939
  H      -8.019861     -4.586870      1.076081
  H      -9.455498     -2.750103      1.184073
  H     -10.627841     -3.577015      2.213832
  H      -9.464099     -3.075005      4.204729
  H      -9.171533     -1.631711      3.245955
  H      -7.139700     -2.345319      4.304544
  H      -6.969959     -2.486676      2.547641
  H      -2.925651      4.318499      7.437009
  H      -1.734149      3.915474      6.187903
  H      -1.536195      3.292558      7.835775
  H      -3.617307      1.916924      7.578811
  H      -3.843798      2.543436      5.937997
  H      -1.444281      0.887591      6.877932
  H      -1.704557      1.493530      5.222771
  H      -3.704737     -2.457547      5.578625
  H      -0.991384     -3.375725      5.365642
  H      -2.483575     -3.892168      4.525505
  H      -3.376129     -3.223801      7.885047
  H      -3.376384     -4.895382      8.421062
  H      -0.860655     -3.205648      8.064373
  H      -1.692427     -3.366043      9.607382
  H      -0.963128     -5.560638      9.957452
  H       0.353548     -5.024341      8.909716
  H      -2.041468     -6.771050      8.245611
  H      -0.338602     -7.032188      7.862109
  H      -1.467630     -6.454504      5.819403
  H      -0.401387     -5.131207      6.265094
  N      -4.339980     -2.269942      5.096568
  H      -5.206138     -1.887272      5.487043
  H      -3.493980     -1.593340      5.343361
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.418482594720
  N      -2.588854     -3.585865      2.614955
  C      -1.608617     -4.606421      2.304327
  C      -1.885405     -5.935590      3.039975
  N      -3.308897     -6.095397      3.393468
  C      -4.105942     -6.351532      2.178488
  C      -5.573519     -6.015739      2.400284
  N      -5.766243     -4.627073      2.839537
  Mo     -4.109118     -4.095932      4.056831
  N      -3.749545     -5.108003      5.837805
  C      -3.933499     -6.541018      5.775351
  C      -3.501770     -7.157150      4.406142
  H      -5.002501     -6.757394      5.928491
  H      -3.406709     -7.053446      6.589787
  H      -4.279514     -7.847795      4.063598
  H      -2.579467     -7.739272      4.517637
  H      -6.108175     -6.215554      1.455544
  H      -5.961119     -6.729068      3.150817
  H      -3.713694     -5.691957      1.403759
  H      -4.007872     -7.396092      1.842874
  H      -0.587075     -4.277461      2.590782
  H      -1.577249     -4.797218      1.222596
  H      -1.310054     -5.935124      3.968139
  H      -1.538323     -6.780397      2.424957
  C      -1.055288      2.768764      2.157225
  C      -2.455959      2.896479      1.557674
  C      -3.561325      2.629927      2.571399
  O      -3.545403      1.256264      3.067757
  C      -4.154700      0.322957      2.303791
  O      -4.744755      0.575143      1.255433
  N      -4.160845     -0.902950      2.928128
  C      -4.273985     -2.081756      2.092909
  C      -2.954092     -2.661615      1.522901
  C      -3.297112     -3.312928      0.135700
  C      -2.151225     -3.306435     -0.881826
  C      -1.787355     -1.865783     -1.270986
  C      -1.986571     -0.908330     -0.082094
  C      -1.820888     -1.631224      1.258541
  C      -8.950030     -2.061473     11.435273
  C      -9.080650     -2.543316      9.988671
  C      -7.758836     -3.101453      9.482681
  O      -7.970522     -3.681160      8.160650
  C      -6.992995     -3.650669      7.254318
  O      -5.874066     -3.169496      7.414388
  N      -7.437638     -4.186562      6.072705
  C      -6.645349     -4.778792      5.015738
  C      -7.041352     -4.427251      3.568805
  C      -8.236985     -5.287531      3.091973
  C      -8.828145     -4.744355      1.790653
  C      -9.551555     -3.411310      2.048097
  C      -8.977824     -2.714738      3.291323
  C      -7.464486     -2.930221      3.434745
  C      -2.171339      3.559525      7.035904
  C      -3.003825      2.323290      6.694484
  C      -2.128552      1.201172      6.155917
  O      -2.947662      0.039005      5.883488
  C      -2.224256     -1.050122      5.358350
  O      -1.331068     -0.884442      4.501929
  N      -2.611134     -2.217970      5.916239
  C      -2.066457     -3.470777      5.527854
  C      -2.486270     -4.629818      6.470511
  C      -2.759866     -4.157089      7.924158
  C      -1.459514     -3.917632      8.694480
  C      -0.716758     -5.238787      8.964737
  C      -1.112816     -6.297350      7.928883
  C      -1.312336     -5.662944      6.547362
  H      -0.898035      3.526562      2.929632
  H      -0.298756      2.901864      1.380648
  H      -0.917647      1.779087      2.611321
  H      -2.582137      2.200650      0.719964
  H      -2.609142      3.914150      1.179369
  H      -4.551172      2.810932      2.137130
  H      -3.426839      3.221115      3.484515
  H      -3.351106     -1.074927      3.514494
  H      -5.022492     -1.880822      1.309688
  H      -4.557171     -2.979834      2.678824
  H      -3.684349     -4.327054      0.287771
  H      -4.126815     -2.741029     -0.299886
  H      -2.464230     -3.867597     -1.769071
  H      -1.273399     -3.812081     -0.466064
  H      -0.743899     -1.835294     -1.601100
  H      -2.412308     -1.532506     -2.105992
  H      -2.989461     -0.462227     -0.103653
  H      -1.267386     -0.084065     -0.135024
  H      -0.864734     -2.171779      1.272285
  H      -1.758254     -0.911900      2.086620
  H      -8.193721     -1.276388     11.517304
  H      -8.670524     -2.888066     12.092888
  H      -9.907125     -1.658509     11.772397
  H      -9.393104     -1.719488      9.336531
  H      -9.835861     -3.334362      9.924042
  H      -7.401355     -3.914219     10.128247
  H      -6.973472     -2.338968      9.400340
  H      -8.385626     -4.536589      6.164833
  H      -6.691760     -5.873270      5.133869
  H      -5.597930     -4.409516      5.072418
  H      -7.944364     -6.333242      2.967323
  H      -9.001628     -5.266153      3.878388
  H      -9.519048     -5.476802      1.362639
  H      -8.006245     -4.600445      1.077888
  H      -9.439271     -2.757380      1.177177
  H     -10.622230     -3.581956      2.199911
  H      -9.467958     -3.079280      4.202107
  H      -9.167084     -1.635914      3.243207
  H      -7.132958     -2.356353      4.309079
  H      -6.961464     -2.504302      2.553104
  H      -2.827018      4.352012      7.403081
  H      -1.642251      3.924086      6.151864
  H      -1.437641      3.323942      7.810785
  H      -3.529851      1.951430      7.582939
  H      -3.760192      2.556159      5.931932
  H      -1.359188      0.905092      6.885675
  H      -1.628563      1.491141      5.222593
  H      -3.697157     -2.484690      5.628652
  H      -0.970896     -3.382238      5.383136
  H      -2.462732     -3.881200      4.542975
  H      -3.363577     -3.243117      7.902249
  H      -3.368577     -4.920564      8.424878
  H      -0.843612     -3.230956      8.095090
  H      -1.683013     -3.401646      9.633938
  H      -0.961076     -5.605808      9.966686
  H       0.363610     -5.063852      8.928488
  H      -2.037610     -6.797280      8.237581
  H      -0.333351     -7.063466      7.857447
  H      -1.452401     -6.460090      5.813114
  H      -0.383239     -5.143813      6.274878
  N      -4.370079     -2.267146      5.100927
  H      -5.235914     -1.883999      5.488238
  H      -3.488033     -1.582593      5.366610
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.490731936942
  N      -2.599200     -3.577093      2.615207
  C      -1.613824     -4.593262      2.298892
  C      -1.880551     -5.922183      3.033697
  N      -3.304661     -6.089182      3.390787
  C      -4.104695     -6.350789      2.175591
  C      -5.570593     -6.027140      2.407195
  N      -5.765689     -4.640107      2.852492
  Mo     -4.110556     -4.088416      4.064657
  N      -3.732397     -5.108167      5.840677
  C      -3.919208     -6.542445      5.773870
  C      -3.491869     -7.154292      4.404215
  H      -4.987691     -6.760836      5.931529
  H      -3.388750     -7.057441      6.586053
  H      -4.268890     -7.846339      4.059372
  H      -2.565542     -7.733578      4.509138
  H      -6.110124     -6.228047      1.463949
  H      -5.951429     -6.748630      3.155239
  H      -3.717570     -5.689061      1.398144
  H      -3.997454     -7.395931      1.840244
  H      -0.591704     -4.261086      2.578669
  H      -1.589080     -4.784366      1.216049
  H      -1.304457     -5.921853      3.962399
  H      -1.531625     -6.768465      2.419622
  C      -1.095254      2.797223      2.145802
  C      -2.492821      2.924981      1.537230
  C      -3.604404      2.656297      2.542310
  O      -3.582826      1.284855      3.033261
  C      -4.185484      0.348430      2.263144
  O      -4.777500      0.593750      1.214237
  N      -4.176645     -0.872413      2.898611
  C      -4.286344     -2.065067      2.083395
  C      -2.965292     -2.653356      1.517858
  C      -3.305457     -3.310179      0.132587
  C      -2.155536     -3.306485     -0.880946
  C      -1.785929     -1.865816     -1.270728
  C      -1.987928     -0.904775     -0.083287
  C      -1.829535     -1.627152      1.259227
  C      -9.006478     -2.065724     11.433502
  C      -9.139400     -2.560876      9.991114
  C      -7.817960     -3.114370      9.483581
  O      -8.033197     -3.702560      8.169218
  C      -7.037466     -3.659208      7.268196
  O      -5.930939     -3.165269      7.451546
  N      -7.466706     -4.201022      6.082688
  C      -6.657310     -4.784236      5.030639
  C      -7.044685     -4.437650      3.580733
  C      -8.235439     -5.297417      3.096734
  C      -8.817580     -4.751433      1.791893
  C      -9.538271     -3.413950      2.045575
  C      -8.970317     -2.716989      3.292809
  C      -7.458809     -2.938799      3.442917
  C      -2.087726      3.581383      6.996992
  C      -2.922812      2.339929      6.680227
  C      -2.050939      1.209650      6.159086
  O      -2.879684      0.049279      5.912885
  C      -2.170947     -1.048160      5.399088
  O      -1.283044     -0.897910      4.539248
  N      -2.572522     -2.218318      5.964025
  C      -2.039907     -3.469462      5.554242
  C      -2.467041     -4.638222      6.483891
  C      -2.748494     -4.180787      7.938372
  C      -1.451386     -3.951257      8.718186
  C      -0.711576     -5.277911      8.977653
  C      -1.103925     -6.325485      7.927298
  C      -1.295886     -5.676474      6.551476
  H      -0.942011      3.554730      2.922834
  H      -0.330120      2.932380      1.374768
  H      -0.958680      1.806511      2.599498
  H      -2.612654      2.229456      0.696705
  H      -2.644676      3.943651      1.155072
  H      -4.592737      2.837888      2.102517
  H      -3.476638      3.247794      3.458076
  H      -3.367575     -1.014731      3.495782
  H      -5.034467     -1.876449      1.300192
  H      -4.571564     -2.961200      2.669811
  H      -3.693560     -4.324649      0.285313
  H      -4.135066     -2.740020     -0.308485
  H      -2.464607     -3.870811     -1.769956
  H      -1.278503     -3.814416     -0.462301
  H      -0.739325     -1.838316     -1.598176
  H      -2.405613     -1.532877     -2.112476
  H      -2.990133     -0.455792     -0.112315
  H      -1.267140     -0.079514     -0.136001
  H      -0.873651     -2.170932      1.276896
  H      -1.768391     -0.909873      2.088808
  H      -8.253589     -1.273473     11.507376
  H      -8.717577     -2.885543     12.099548
  H      -9.965241     -1.664593     11.775378
  H      -9.460234     -1.742755      9.333254
  H      -9.893629     -3.356141      9.934893
  H      -7.451231     -3.920029     10.135245
  H      -7.038049     -2.346430      9.393853
  H      -8.411986     -4.565678      6.163058
  H      -6.686338     -5.879301      5.148833
  H      -5.614426     -4.408774      5.099469
  H      -7.942410     -6.345175      2.974566
  H      -9.007018     -5.277151      3.879141
  H      -9.508217     -5.482881      1.356618
  H      -7.990677     -4.610189      1.082340
  H      -9.418627     -2.759743      1.173394
  H     -10.613062     -3.580816      2.187548
  H      -9.469340     -3.079855      4.201509
  H      -9.158487     -1.636617      3.243813
  H      -7.122752     -2.366184      4.317112
  H      -6.949562     -2.520443      2.562229
  H      -2.739199      4.385393      7.352938
  H      -1.559388      3.931184      6.103517
  H      -1.348767      3.360194      7.774462
  H      -3.448396      1.986033      7.577853
  H      -3.681673      2.562690      5.915189
  H      -1.277105      0.924501      6.890034
  H      -1.554895      1.484648      5.217906
  H      -3.693471     -2.513540      5.678643
  H      -0.947191     -3.389424      5.403065
  H      -2.437245     -3.870197      4.562277
  H      -3.352605     -3.267204      7.920973
  H      -3.360872     -4.951065      8.427610
  H      -0.828320     -3.259557      8.130714
  H      -1.677049     -3.443372      9.663511
  H      -0.961217     -5.656359      9.976342
  H       0.371750     -5.106589      8.950618
  H      -2.032591     -6.826953      8.227993
  H      -0.327024     -7.096661      7.853076
  H      -1.433618     -6.465928      5.806588
  H      -0.363176     -5.157219      6.287060
  N      -4.395130     -2.264441      5.106635
  H      -5.260678     -1.879384      5.489856
  H      -3.482993     -1.576951      5.389132
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.545186229433
  N      -2.610896     -3.570893      2.613240
  C      -1.621983     -4.583187      2.289319
  C      -1.878128     -5.911786      3.023385
  N      -3.301852     -6.084957      3.385628
  C      -4.106552     -6.351258      2.171862
  C      -5.570113     -6.038634      2.416597
  N      -5.764808     -4.653854      2.869152
  Mo     -4.110155     -4.082180      4.072364
  N      -3.710768     -5.109550      5.841267
  C      -3.902587     -6.544541      5.770600
  C      -3.482213     -7.152942      4.400154
  H      -4.970455     -6.763595      5.934221
  H      -3.368329     -7.062419      6.579802
  H      -4.259135     -7.845951      4.054415
  H      -2.552166     -7.729538      4.497012
  H      -6.117024     -6.239291      1.476337
  H      -5.943503     -6.767966      3.162350
  H      -3.725467     -5.687796      1.391419
  H      -3.991114     -7.396635      1.836551
  H      -0.598620     -4.248433      2.560361
  H      -1.606102     -4.774469      1.205649
  H      -1.300271     -5.912582      3.951881
  H      -1.528915     -6.759522      2.409752
  C      -1.121103      2.818785      2.139553
  C      -2.515056      2.948356      1.522056
  C      -3.633413      2.680753      2.519019
  O      -3.609522      1.311872      3.007593
  C      -4.208660      0.373617      2.232102
  O      -4.800894      0.614509      1.183283
  N      -4.187273     -0.843422      2.875350
  C      -4.296752     -2.045873      2.075921
  C      -2.976619     -2.644666      1.512717
  C      -3.316172     -3.303341      0.128530
  C      -2.163461     -3.302409     -0.882242
  C      -1.785582     -1.861892     -1.269498
  C      -1.987131     -0.899602     -0.081533
  C      -1.836380     -1.624384      1.261024
  C      -9.065763     -2.071367     11.431921
  C      -9.199044     -2.580380      9.994201
  C      -7.876844     -3.128323      9.486084
  O      -8.093423     -3.725482      8.178638
  C      -7.081145     -3.669544      7.283105
  O      -5.986217     -3.163061      7.486936
  N      -7.495921     -4.217041      6.095378
  C      -6.669076     -4.790105      5.049057
  C      -7.047342     -4.447267      3.596521
  C      -8.234030     -5.305056      3.104708
  C      -8.806882     -4.755272      1.796952
  C      -9.523397     -3.413210      2.047659
  C      -8.960776     -2.717086      3.298953
  C      -7.451593     -2.946243      3.455578
  C      -2.027897      3.606916      6.942990
  C      -2.858459      2.354929      6.656146
  C      -1.984701      1.220298      6.152488
  O      -2.815961      0.055983      5.936863
  C      -2.118508     -1.048166      5.435630
  O      -1.235997     -0.913724      4.571604
  N      -2.534171     -2.216549      6.009907
  C      -2.010775     -3.467198      5.580040
  C      -2.444847     -4.646660      6.495872
  C      -2.736723     -4.206148      7.951242
  C      -1.444363     -3.985022      8.741812
  C      -0.705493     -5.315722      8.989968
  C      -1.091133     -6.352079      7.924480
  C      -1.275463     -5.688279      6.554766
  H      -0.970547      3.576229      2.919966
  H      -0.347520      2.953727      1.374381
  H      -0.987114      1.827533      2.593983
  H      -2.629900      2.252519      0.679736
  H      -2.663378      3.967350      1.134676
  H      -4.619594      2.864389      2.073367
  H      -3.511485      3.274589      3.435355
  H      -3.381204     -0.958578      3.484286
  H      -5.045401     -1.865681      1.293746
  H      -4.587067     -2.940206      2.660992
  H      -3.707029     -4.317503      0.280259
  H      -4.144860     -2.732626     -0.315953
  H      -2.470283     -3.867006     -1.773748
  H      -1.288003     -3.815211     -0.463159
  H      -0.736599     -1.838853     -1.595269
  H      -2.399811     -1.526216     -2.116253
  H      -2.987572     -0.445638     -0.116448
  H      -1.263346     -0.075058     -0.133219
  H      -0.882070     -2.173031      1.280591
  H      -1.774746     -0.910808      2.093496
  H      -8.317525     -1.271600     11.497950
  H      -8.767253     -2.883219     12.106631
  H     -10.026311     -1.672975     11.777651
  H      -9.528438     -1.768769      9.330382
  H      -9.951419     -3.380036      9.946076
  H      -7.500845     -3.925868     10.144475
  H      -7.103263     -2.354294      9.390301
  H      -8.437416     -4.596373      6.164498
  H      -6.680001     -5.885622      5.166777
  H      -5.630391     -4.408777      5.131348
  H      -7.941433     -6.354670      2.984928
  H      -9.012444     -5.285836      3.882608
  H      -9.497686     -5.484352      1.354054
  H      -7.975211     -4.617037      1.090739
  H      -9.396097     -2.758688      1.174847
  H     -10.601880     -3.575397      2.179630
  H      -9.468850     -3.078356      4.204908
  H      -9.147353     -1.635369      3.249637
  H      -7.110214     -2.375565      4.329483
  H      -6.936181     -2.535560      2.575744
  H      -2.678805      4.418763      7.287247
  H      -1.505039      3.942937      6.038623
  H      -1.280519      3.406811      7.720783
  H      -3.378723      2.018391      7.564711
  H      -3.623561      2.561039      5.891404
  H      -1.203332      0.952527      6.883115
  H      -1.496368      1.481033      5.202305
  H      -3.693106     -2.542561      5.726272
  H      -0.920479     -3.394582      5.422335
  H      -2.407655     -3.858091      4.581335
  H      -3.343011     -3.294045      7.938691
  H      -3.351315     -4.984546      8.427596
  H      -0.814947     -3.287012      8.167657
  H      -1.673874     -3.486725      9.692841
  H      -0.960459     -5.706606      9.984344
  H       0.379975     -5.146181      8.973217
  H      -2.022694     -6.856647      8.216108
  H      -0.315745     -7.126671      7.847917
  H      -1.408877     -6.469482      5.798875
  H      -0.339919     -5.167663      6.299486
  N      -4.415942     -2.262212      5.111982
  H      -5.281007     -1.874615      5.491401
  H      -3.481119     -1.575692      5.407541
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.587219559771
  N      -2.623123     -3.567847      2.610117
  C      -1.632081     -4.576694      2.277562
  C      -1.877949     -5.904965      3.010857
  N      -3.300672     -6.083158      3.378352
  C      -4.110856     -6.352910      2.167047
  C      -5.571657     -6.049670      2.427098
  N      -5.763163     -4.667775      2.888206
  Mo     -4.108106     -4.077918      4.079492
  N      -3.687259     -5.112380      5.839289
  C      -3.886289     -6.547394      5.765464
  C      -3.474036     -7.153387      4.394226
  H      -4.953669     -6.765490      5.935302
  H      -3.348997     -7.068430      6.571573
  H      -4.251156     -7.847061      4.048558
  H      -2.540759     -7.727447      4.482759
  H      -6.127849     -6.248343      1.490990
  H      -5.937616     -6.786320      3.170544
  H      -3.736158     -5.687939      1.383740
  H      -3.988476     -7.398126      1.831291
  H      -0.607124     -4.239877      2.538799
  H      -1.626223     -4.767982      1.193362
  H      -1.298068     -5.907840      3.938883
  H      -1.529358     -6.753958      2.397312
  C      -1.141455      2.841403      2.134759
  C      -2.531626      2.970191      1.508420
  C      -3.656587      2.704310      2.497946
  O      -3.630100      1.338623      2.988268
  C      -4.226179      0.397727      2.208941
  O      -4.817927      0.634850      1.160368
  N      -4.192937     -0.816696      2.857116
  C      -4.303852     -2.025203      2.069686
  C      -2.986114     -2.636179      1.508337
  C      -3.325914     -3.293395      0.124239
  C      -2.170806     -3.295121     -0.884055
  C      -1.782239     -1.854966     -1.265707
  C      -1.981282     -0.893582     -0.075601
  C      -1.839442     -1.623332      1.265388
  C      -9.115608     -2.078379     11.433230
  C      -9.249833     -2.599986     10.000220
  C      -7.927182     -3.143312      9.490658
  O      -8.145372     -3.748282      8.188970
  C      -7.120462     -3.682394      7.296804
  O      -6.034028     -3.166753      7.515469
  N      -7.524868     -4.234119      6.108688
  C      -6.681344     -4.796496      5.068741
  C      -7.049270     -4.455430      3.613880
  C      -8.232795     -5.309521      3.112878
  C      -8.795461     -4.754700      1.802661
  C      -9.506505     -3.408061      2.051169
  C      -8.949354     -2.714452      3.307046
  C      -7.443033     -2.951893      3.470729
  C      -1.987621      3.633961      6.875150
  C      -2.808803      2.368291      6.623257
  C      -1.929716      1.230955      6.138792
  O      -2.757877      0.058760      5.957445
  C      -2.068250     -1.051371      5.470697
  O      -1.189343     -0.932830      4.603429
  N      -2.498354     -2.213885      6.055281
  C      -1.981330     -3.464705      5.607069
  C      -2.423115     -4.655671      6.507410
  C      -2.729142     -4.233556      7.963449
  C      -1.443602     -4.019938      8.767092
  C      -0.704502     -5.353589      9.004104
  C      -1.080097     -6.378384      7.922691
  C      -1.255207     -5.699502      6.559358
  H      -0.994452      3.599846      2.916891
  H      -0.360136      2.975687      1.375553
  H      -1.008849      1.850627      2.591413
  H      -2.640835      2.272628      0.665735
  H      -2.677134      3.988215      1.114146
  H      -4.640391      2.888126      2.045794
  H      -3.541626      3.303526      3.412494
  H      -3.392542     -0.907252      3.479229
  H      -5.052734     -1.849876      1.288202
  H      -4.602764     -2.917774      2.651810
  H      -3.721332     -4.306665      0.273368
  H      -4.152565     -2.719992     -0.322310
  H      -2.476262     -3.857315     -1.778889
  H      -1.297991     -3.814952     -0.465966
  H      -0.731427     -1.837671     -1.589952
  H      -2.390391     -1.513771     -2.116131
  H      -2.978928     -0.432773     -0.115522
  H      -1.253154     -0.071410     -0.124849
  H      -0.887917     -2.178231      1.285601
  H      -1.776127     -0.914952      2.101974
  H      -8.371719     -1.272225     11.491722
  H      -8.808104     -2.882385     12.115553
  H     -10.077034     -1.682317     11.783144
  H      -9.587188     -1.794506      9.331331
  H     -10.000758     -3.402964      9.959905
  H      -7.542734     -3.933137     10.155063
  H      -7.159495     -2.363870      9.389945
  H      -8.462193     -4.626604      6.168148
  H      -6.674501     -5.892348      5.185150
  H      -5.646504     -4.410072      5.166312
  H      -7.941577     -6.360789      2.995331
  H      -9.018221     -5.291187      3.885423
  H      -9.486702     -5.479902      1.351421
  H      -7.958920     -4.619622      1.100388
  H      -9.370872     -2.752951      1.178636
  H     -10.588238     -3.564737      2.172682
  H      -9.466947     -3.074498      4.209263
  H      -9.133700     -1.631579      3.258161
  H      -7.096371     -2.384017      4.344612
  H      -6.921205     -2.548339      2.592090
  H      -2.640495      4.451397      7.206049
  H      -1.473105      3.955265      5.958938
  H      -1.230394      3.460313      7.651714
  H      -3.320959      2.050205      7.543859
  H      -3.582134      2.552477      5.860510
  H      -1.139566      0.985623      6.868536
  H      -1.450533      1.476247      5.179253
  H      -3.697198     -2.571551      5.771521
  H      -0.892661     -3.398535      5.444766
  H      -2.375198     -3.845282      4.601325
  H      -3.338965     -3.323736      7.955585
  H      -3.345220     -5.021010      8.424974
  H      -0.808104     -3.314650      8.208022
  H      -1.679284     -3.532642      9.723377
  H      -0.965755     -5.757690      9.992866
  H       0.382312     -5.184395      8.999455
  H      -2.014001     -6.887190      8.203282
  H      -0.305279     -7.154913      7.844862
  H      -1.382287     -6.471739      5.791943
  H      -0.317157     -5.176799      6.315157
  N      -4.432816     -2.261013      5.116845
  H      -5.297316     -1.869916      5.492329
  H      -3.483541     -1.579718      5.422601
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.620579397192
  N      -2.635728     -3.568037      2.606015
  C      -1.643790     -4.573662      2.263855
  C      -1.879727     -5.901600      2.996389
  N      -3.300961     -6.083731      3.368974
  C      -4.117512     -6.355466      2.161143
  C      -5.575145     -6.059736      2.438477
  N      -5.760695     -4.681326      2.909584
  Mo     -4.104225     -4.075985      4.085834
  N      -3.662118     -5.116566      5.834459
  C      -3.870325     -6.550909      5.758531
  C      -3.467109     -7.155558      4.386448
  H      -4.937399     -6.766420      5.934674
  H      -3.330745     -7.075303      6.561533
  H      -4.244613     -7.849904      4.042037
  H      -2.531017     -7.727116      4.466746
  H      -6.142404     -6.254485      1.507647
  H      -5.933736     -6.803134      3.179651
  H      -3.749658     -5.688991      1.375163
  H      -3.989846     -7.400154      1.824216
  H      -0.617011     -4.235093      2.514458
  H      -1.648810     -4.764778      1.179381
  H      -1.297615     -5.907264      3.923693
  H      -1.532340     -6.751491      2.382477
  C      -1.155010      2.864376      2.132187
  C      -2.541311      2.989923      1.497126
  C      -3.672613      2.726606      2.479946
  O      -3.643607      1.364709      2.975912
  C      -4.237296      0.420517      2.194545
  O      -4.828142      0.654466      1.146002
  N      -4.192969     -0.792615      2.844610
  C      -4.307278     -2.003497      2.065013
  C      -2.993405     -2.627951      1.505255
  C      -3.334080     -3.280410      0.120121
  C      -2.177012     -3.284355     -0.886001
  C      -1.775929     -1.844688     -1.258966
  C      -1.970595     -0.886528     -0.064956
  C      -1.838602     -1.623828      1.272822
  C      -9.156253     -2.085533     11.437284
  C      -9.291881     -2.618707     10.009003
  C      -7.968916     -3.158244      9.497622
  O      -8.188758     -3.770168      8.200781
  C      -7.155400     -3.697639      7.309730
  O      -6.074333     -3.176084      7.537379
  N      -7.553319     -4.252531      6.122518
  C      -6.693811     -4.803713      5.089356
  C      -7.050277     -4.461942      3.632593
  C      -8.231686     -5.310639      3.121115
  C      -8.783466     -4.749433      1.809016
  C      -9.487986     -3.398365      2.056393
  C      -8.936346     -2.709187      3.317491
  C      -7.433297     -2.955655      3.488578
  C      -1.969177      3.661442      6.791564
  C      -2.775795      2.379012      6.581820
  C      -1.888387      1.241104      6.116692
  O      -2.707555      0.057599      5.975091
  C      -2.021888     -1.057776      5.504418
  O      -1.144817     -0.954240      4.634879
  N      -2.465539     -2.210803      6.099806
  C      -1.952162     -3.461871      5.635312
  C      -2.402110     -4.665125      6.518204
  C      -2.725079     -4.262852      7.974742
  C      -1.447963     -4.056242      8.793140
  C      -0.707621     -5.391924      9.018913
  C      -1.070623     -6.404717      7.921060
  C      -1.235461     -5.710251      6.564559
  H      -1.012349      3.625004      2.914311
  H      -0.366715      2.997411      1.378837
  H      -1.022825      1.875136      2.592741
  H      -2.644482      2.289252      0.655499
  H      -2.684727      4.005829      1.094594
  H      -4.653876      2.908783      2.020820
  H      -3.565349      3.333765      3.390595
  H      -3.400681     -0.862688      3.480976
  H      -5.055570     -1.829019      1.283569
  H      -4.618493     -2.894228      2.642707
  H      -3.735565     -4.292317      0.265079
  H      -4.157717     -2.702296     -0.327066
  H      -2.481975     -3.841494     -1.785020
  H      -1.307760     -3.813033     -0.470217
  H      -0.723828     -1.834042     -1.581937
  H      -2.377752     -1.495295     -2.111529
  H      -2.964558     -0.417284     -0.108654
  H      -1.236882     -0.068293     -0.110335
  H      -0.890902     -2.186118      1.292280
  H      -1.772595     -0.922245      2.114813
  H      -8.416418     -1.273988     11.488465
  H      -8.840396     -2.881851     12.126305
  H     -10.117895     -1.691448     11.791320
  H      -9.636620     -1.819167      9.335632
  H     -10.041461     -3.424302      9.976288
  H      -7.576845     -3.940728     10.167389
  H      -7.206686     -2.373965      9.392762
  H      -8.486410     -4.656514      6.173993
  H      -6.670349     -5.899882      5.203073
  H      -5.662387     -4.413092      5.203916
  H      -7.942780     -6.363381      3.005357
  H      -9.024109     -5.293018      3.887688
  H      -9.475416     -5.469346      1.348803
  H      -7.942000     -4.617415      1.111227
  H      -9.343510     -2.742167      1.185150
  H     -10.572511     -3.548887      2.167334
  H      -9.463686     -3.068637      4.215052
  H      -9.117777     -1.625289      3.270004
  H      -7.081775     -2.391510      4.362933
  H      -6.904909     -2.558088      2.611646
  H      -2.626542      4.481773      7.108731
  H      -1.468031      3.966795      5.861393
  H      -1.199182      3.520113      7.563439
  H      -3.275043      2.080489      7.516525
  H      -3.560861      2.535292      5.824621
  H      -1.086991      1.023739      6.843415
  H      -1.421638      1.469701      5.146553
  H      -3.705420     -2.600170      5.814034
  H      -0.864244     -3.401078      5.471217
  H      -2.340376     -3.831517      4.622176
  H      -3.339435     -3.355995      7.971614
  H      -3.341989     -5.059970      8.419822
  H      -0.806979     -3.342881      8.250448
  H      -1.691618     -3.581276      9.754303
  H      -0.975697     -5.809921     10.000917
  H       0.379782     -5.221803      9.027520
  H      -2.006246     -6.918801      8.188928
  H      -0.295370     -7.181691      7.842536
  H      -1.354751     -6.472629      5.785054
  H      -0.295263     -5.184834      6.333146
  N      -4.445424     -2.261189      5.121450
  H      -5.309007     -1.865633      5.493266
  H      -3.490225     -1.588998      5.434367
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.647986733657
  N      -2.648061     -3.570916      2.601460
  C      -1.656206     -4.573315      2.248624
  C      -1.882532     -5.901032      2.980326
  N      -3.301916     -6.086277      3.357863
  C      -4.125946     -6.358304      2.154599
  C      -5.579897     -6.068140      2.451125
  N      -5.756872     -4.693755      2.933848
  Mo     -4.097643     -4.076441      4.091667
  N      -3.634576     -5.122127      5.826947
  C      -3.853711     -6.555167      5.750123
  C      -3.460472     -7.159279      4.376979
  H      -4.920663     -6.766514      5.932728
  H      -3.312369     -7.083187      6.549892
  H      -4.238554     -7.854454      4.035123
  H      -2.521918     -7.728358      4.449180
  H      -6.159898     -6.256903      1.526677
  H      -5.931078     -6.817785      3.190108
  H      -3.765622     -5.690050      1.366178
  H      -3.995023     -7.402141      1.815505
  H      -0.627493     -4.233160      2.487983
  H      -1.672735     -4.763950      1.164046
  H      -1.297955     -5.909879      3.906610
  H      -1.536607     -6.751285      2.365448
  C      -1.166579      2.890204      2.131013
  C      -2.549224      3.010096      1.487799
  C      -3.686227      2.748920      2.464629
  O      -3.653989      1.391048      2.968435
  C      -4.245040      0.442520      2.186910
  O      -4.835493      0.672758      1.138192
  N      -4.188983     -0.769972      2.836846
  C      -4.307528     -1.981148      2.062192
  C      -2.998445     -2.619793      1.504083
  C      -3.340354     -3.265030      0.116986
  C      -2.181782     -3.270435     -0.887333
  C      -1.767506     -1.831295     -1.249326
  C      -1.956432     -0.878327     -0.049948
  C      -1.834486     -1.625159      1.283251
  C      -9.197859     -2.092017     11.440885
  C      -9.332479     -2.636957     10.017421
  C      -8.007899     -3.172328      9.506508
  O      -8.226830     -3.791522      8.213926
  C      -7.187705     -3.714925      7.323665
  O      -6.110300     -3.188823      7.556626
  N      -7.580385     -4.272929      6.137679
  C      -6.705026     -4.812043      5.111507
  C      -7.049472     -4.466698      3.653478
  C      -8.229986     -5.308333      3.130620
  C      -8.770548     -4.739215      1.817421
  C      -9.467597     -3.383893      2.065087
  C      -8.921120     -2.701272      3.332060
  C      -7.421592     -2.957528      3.510465
  C      -1.963292      3.686465      6.691512
  C      -2.752118      2.386184      6.532486
  C      -1.855617      1.248531      6.086121
  O      -2.661714      0.052384      5.990715
  C      -1.977545     -1.068446      5.537152
  O      -1.100757     -0.979177      4.666096
  N      -2.433702     -2.209106      6.143342
  C      -1.922277     -3.459812      5.664331
  C      -2.380658     -4.675632      6.527870
  C      -2.722000     -4.293715      7.984636
  C      -1.454283     -4.094231      8.818687
  C      -0.712549     -5.431464      9.033505
  C      -1.061776     -6.432021      7.919370
  C      -1.215505     -5.721873      6.569951
  H      -1.029115      3.653668      2.912071
  H      -0.372345      3.022374      1.383105
  H      -1.033461      1.903152      2.596234
  H      -2.645926      2.305644      0.648033
  H      -2.691881      4.023194      1.076826
  H      -4.665050      2.927565      1.998572
  H      -3.587072      3.365038      3.370362
  H      -3.406843     -0.822573      3.487724
  H      -5.053873     -1.804442      1.279656
  H      -4.633858     -2.869802      2.634591
  H      -3.748589     -4.275352      0.256688
  H      -4.160441     -2.680886     -0.329560
  H      -2.486955     -3.820508     -1.791113
  H      -1.316609     -3.808890     -0.474808
  H      -0.714622     -1.827567     -1.571441
  H      -2.363304     -1.471821     -2.102497
  H      -2.946154     -0.399759     -0.095966
  H      -1.216325     -0.065170     -0.090375
  H      -0.891274     -2.195424      1.300497
  H      -1.765044     -0.931705      2.131632
  H      -8.462716     -1.275112     11.485530
  H      -8.874542     -2.880115     12.136795
  H     -10.160288     -1.700417     11.796941
  H      -9.683854     -1.844061      9.338904
  H     -10.079703     -3.445597      9.991496
  H      -7.609150     -3.947084     10.182027
  H      -7.251326     -2.383007      9.398508
  H      -8.509168     -4.687433      6.182100
  H      -6.666793     -5.908617      5.220558
  H      -5.676631     -4.418215      5.244298
  H      -7.944387     -6.362421      3.015757
  H      -9.029047     -5.291198      3.891051
  H      -9.463610     -5.452549      1.347830
  H      -7.924248     -4.610019      1.124425
  H      -9.313969     -2.725919      1.196171
  H     -10.554488     -3.527699      2.165815
  H      -9.458107     -3.060899      4.224259
  H      -9.098778     -1.616377      3.287156
  H      -7.065808     -2.398192      4.386022
  H      -6.886454     -2.564412      2.635947
  H      -2.626179      4.508077      6.995228
  H      -1.481162      3.973028      5.744719
  H      -1.177306      3.582053      7.453934
  H      -3.233199      2.109570      7.483681
  H      -3.552545      2.509634      5.785323
  H      -1.040242      1.063499      6.806448
  H      -1.405360      1.458231      5.103740
  H      -3.715484     -2.628586      5.854044
  H      -0.834260     -3.403866      5.501637
  H      -2.302805     -3.817276      4.643545
  H      -3.340912     -3.389879      7.986053
  H      -3.339714     -5.100148      8.412525
  H      -0.808291     -3.372746      8.292854
  H      -1.706950     -3.632219      9.784218
  H      -0.987816     -5.863332     10.008011
  H       0.374872     -5.259898      9.055798
  H      -1.998726     -6.951688      8.173414
  H      -0.285463     -7.208447      7.840574
  H      -1.326501     -6.473769      5.778250
  H      -0.273291     -5.193764      6.352471
  N      -4.451742     -2.262883      5.127266
  H      -5.313542     -1.861642      5.496484
  H      -3.498542     -1.603720      5.444002
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.671295131178
  N      -2.660438     -3.576142      2.596269
  C      -1.668870     -4.574984      2.232614
  C      -1.885922     -5.902460      2.963669
  N      -3.303376     -6.090547      3.345339
  C      -4.135448     -6.361853      2.147382
  C      -5.585419     -6.075733      2.463921
  N      -5.752195     -4.705657      2.959289
  Mo     -4.089391     -4.079454      4.095844
  N      -3.606623     -5.128229      5.816617
  C      -3.837686     -6.559609      5.740470
  C      -3.454265     -7.164127      4.366360
  H      -4.904729     -6.765623      5.929082
  H      -3.295315     -7.091137      6.537333
  H      -4.232721     -7.860694      4.028098
  H      -2.513433     -7.730509      4.431405
  H      -6.179016     -6.257001      1.546630
  H      -5.929283     -6.831054      3.200880
  H      -3.783246     -5.691567      1.356712
  H      -4.002968     -7.404669      1.805477
  H      -0.638463     -4.232951      2.460846
  H      -1.696634     -4.765117      1.148101
  H      -1.299234     -5.914000      3.889023
  H      -1.540824     -6.752599      2.347721
  C      -1.176689      2.915073      2.134857
  C      -2.554861      3.028674      1.481952
  C      -3.698503      2.770032      2.451743
  O      -3.663864      1.416227      2.964598
  C      -4.251347      0.462890      2.183820
  O      -4.840714      0.688923      1.134050
  N      -4.183521     -0.749368      2.832099
  C      -4.306040     -1.959477      2.059875
  C      -3.001759     -2.612012      1.504348
  C      -3.343997     -3.248253      0.114196
  C      -2.183757     -3.253488     -0.888038
  C      -1.756997     -1.814576     -1.237049
  C      -1.940458     -0.868683     -0.031105
  C      -1.828566     -1.626573      1.296430
  C      -9.232223     -2.096908     11.444605
  C      -9.366090     -2.653633     10.026132
  C      -8.039945     -3.185720      9.516059
  O      -8.258024     -3.812250      8.227621
  C      -7.216272     -3.734567      7.337077
  O      -6.140287     -3.206203      7.571456
  N      -7.605784     -4.295562      6.152691
  C      -6.715385     -4.822142      5.133419
  C      -7.047468     -4.470632      3.674722
  C      -8.228239     -5.303755      3.139943
  C      -8.757298     -4.725398      1.826306
  C      -9.446123     -3.365940      2.075520
  C      -8.904465     -2.691798      3.348996
  C      -7.408605     -2.958547      3.534642
  C      -1.967243      3.707827      6.580794
  C      -2.736610      2.390803      6.478007
  C      -1.831271      1.253720      6.049250
  O      -2.621697      0.045466      6.003823
  C      -1.937198     -1.081317      5.567686
  O      -1.059064     -1.004865      4.696177
  N      -2.404608     -2.208259      6.184389
  C      -1.893596     -3.457978      5.693262
  C      -2.360795     -4.686019      6.536242
  C      -2.721908     -4.323699      7.992584
  C      -1.464617     -4.131069      8.843228
  C      -0.721547     -5.469377      9.048587
  C      -1.055784     -6.458232      7.918974
  C      -1.197269     -5.733278      6.576329
  H      -1.045621      3.681652      2.914381
  H      -0.376232      3.046211      1.393081
  H      -1.043158      1.930463      2.605326
  H      -2.644162      2.320157      0.644421
  H      -2.696506      4.038741      1.062661
  H      -4.674284      2.944193      1.977596
  H      -3.608414      3.395253      3.352195
  H      -3.413418     -0.787588      3.498033
  H      -5.048447     -1.778050      1.274669
  H      -4.649756     -2.845484      2.626351
  H      -3.758649     -4.257153      0.247520
  H      -4.160364     -2.657660     -0.331021
  H      -2.488914     -3.795078     -1.797172
  H      -1.322790     -3.801593     -0.479023
  H      -0.703568     -1.816954     -1.558207
  H      -2.347155     -1.444005     -2.089694
  H      -2.925900     -0.380983     -0.078424
  H      -1.193921     -0.060950     -0.065290
  H      -0.889874     -2.204451      1.310626
  H      -1.756065     -0.942250      2.151933
  H      -8.501439     -1.275335     11.482422
  H      -8.902161     -2.876772     12.147126
  H     -10.195271     -1.707353     11.801932
  H      -9.723528     -1.867674      9.342280
  H     -10.110772     -3.465154     10.007262
  H      -7.635233     -3.952932     10.197032
  H      -7.288493     -2.391988      9.404521
  H      -8.530403     -4.719454      6.191523
  H      -6.664619     -5.919216      5.236017
  H      -5.690064     -4.426048      5.285252
  H      -7.946971     -6.359152      3.025062
  H      -9.033460     -5.286623      3.894306
  H      -9.451856     -5.431144      1.347145
  H      -7.906241     -4.598813      1.138328
  H      -9.283013     -2.705547      1.209843
  H     -10.535050     -3.502542      2.166513
  H      -9.450930     -3.052296      4.235289
  H      -9.077411     -1.605869      3.307771
  H      -7.049456     -2.405054      4.412333
  H      -6.866336     -2.568256      2.663448
  H      -2.635792      4.529785      6.871903
  H      -1.508046      3.972972      5.616088
  H      -1.163603      3.641986      7.329488
  H      -3.195935      2.138003      7.446677
  H      -3.554290      2.479042      5.744740
  H      -1.000548      1.103031      6.760162
  H      -1.400043      1.442978      5.054168
  H      -3.729001     -2.655935      5.889899
  H      -0.804648     -3.406700      5.535906
  H      -2.264278     -3.802274      4.664627
  H      -3.345007     -3.422649      7.997502
  H      -3.340849     -5.138472      8.403257
  H      -0.813887     -3.401854      8.334278
  H      -1.727530     -3.681819      9.812234
  H      -1.004659     -5.914324     10.015220
  H       0.365440     -5.296002      9.085051
  H      -1.993818     -6.983489      8.158288
  H      -0.277764     -7.233302      7.840970
  H      -1.299419     -6.474771      5.772975
  H      -0.253098     -5.202670      6.373692
  N      -4.453701     -2.265790      5.133067
  H      -5.312979     -1.857736      5.500465
  H      -3.510027     -1.622404      5.450531
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.691716200256
  N      -2.673307     -3.583409      2.589502
  C      -1.681547     -4.578114      2.215763
  C      -1.889474     -5.905003      2.946882
  N      -3.305078     -6.096091      3.331512
  C      -4.145351     -6.366533      2.139359
  C      -5.591284     -6.083561      2.475843
  N      -5.747440     -4.717837      2.984159
  Mo     -4.080578     -4.084872      4.096965
  N      -3.579681     -5.133636      5.803230
  C      -3.822850     -6.563303      5.729678
  C      -3.448296     -7.169392      4.355040
  H      -4.890162     -6.763335      5.923479
  H      -3.280164     -7.097733      6.524328
  H      -4.226581     -7.868287      4.021274
  H      -2.505164     -7.732587      4.414397
  H      -6.198570     -6.256587      1.566172
  H      -5.927967     -6.843932      3.211060
  H      -3.801864     -5.694061      1.346490
  H      -4.012473     -7.408293      1.794468
  H      -0.649936     -4.233446      2.433346
  H      -1.719724     -4.768207      1.131492
  H      -1.301454     -5.917756      3.871732
  H      -1.543902     -6.754791      2.330409
  C      -1.184594      2.936159      2.143656
  C      -2.557413      3.044057      1.479521
  C      -3.708734      2.788199      2.440977
  O      -3.673096      1.438096      2.962740
  C      -4.256564      0.480565      2.182776
  O      -4.844307      0.702794      1.131448
  N      -4.177606     -0.731911      2.827862
  C      -4.304028     -1.939863      2.055959
  C      -3.004068     -2.605364      1.504511
  C      -3.344939     -3.231992      0.110441
  C      -2.182454     -3.235330     -0.888972
  C      -1.744801     -1.796280     -1.223914
  C      -1.924114     -0.858686     -0.010848
  C      -1.822145     -1.628268      1.310457
  C      -9.253106     -2.097002     11.447993
  C      -9.389038     -2.666402     10.035204
  C      -8.062427     -3.196754      9.524523
  O      -8.281860     -3.831541      8.240906
  C      -7.240957     -3.755879      7.348233
  O      -6.164340     -3.227003      7.579562
  N      -7.629778     -4.320515      6.166232
  C      -6.725407     -4.834583      5.153641
  C      -7.045246     -4.475253      3.694740
  C      -8.226768     -5.299615      3.148208
  C      -8.744907     -4.711722      1.834661
  C      -9.426062     -3.348775      2.086431
  C      -8.889171     -2.684079      3.366701
  C      -7.396775     -2.960584      3.559181
  C      -1.976175      3.725027      6.475008
  C      -2.727746      2.395033      6.425858
  C      -1.815146      1.257899      6.013024
  O      -2.589802      0.040002      6.015270
  C      -1.903605     -1.092684      5.595044
  O      -1.022888     -1.025660      4.724191
  N      -2.380291     -2.206488      6.221403
  C      -1.867916     -3.454728      5.720834
  C      -2.343953     -4.694428      6.542790
  C      -2.725943     -4.350499      7.997923
  C      -1.479954     -4.163963      8.865801
  C      -0.735179     -5.502707      9.063462
  C      -1.053155     -6.480778      7.919452
  C      -1.181746     -5.742276      6.583111
  H      -1.060833      3.705564      2.921779
  H      -0.377467      3.066251      1.408808
  H      -1.051736      1.953846      2.619298
  H      -2.638722      2.331831      0.644080
  H      -2.697266      4.051352      1.052771
  H      -4.680830      2.957734      1.957778
  H      -3.628364      3.421743      3.336416
  H      -3.420625     -0.759513      3.508931
  H      -5.040233     -1.751441      1.266456
  H      -4.667170     -2.822191      2.616296
  H      -3.764918     -4.239897      0.236678
  H      -4.157734     -2.635423     -0.333450
  H      -2.486770     -3.767898     -1.803783
  H      -1.325534     -3.792115     -0.483014
  H      -0.690870     -1.803431     -1.543693
  H      -2.329760     -1.414578     -2.075372
  H      -2.905568     -0.362739     -0.058978
  H      -1.171608     -0.056208     -0.037745
  H      -0.887607     -2.212849      1.321436
  H      -1.747556     -0.953395      2.173270
  H      -8.525980     -1.271605     11.476942
  H      -8.916055     -2.868400     12.156789
  H     -10.215976     -1.708514     11.807234
  H      -9.752870     -1.887933      9.345930
  H     -10.131284     -3.480484     10.025393
  H      -7.651575     -3.956385     10.210485
  H      -7.315436     -2.399597      9.407261
  H      -8.550382     -4.752855      6.201476
  H      -6.664264     -5.932211      5.248574
  H      -5.703559     -4.436767      5.324716
  H      -7.950005     -6.356162      3.032656
  H      -9.037417     -5.282305      3.896959
  H      -9.440821     -5.409837      1.346250
  H      -7.889465     -4.586963      1.151598
  H      -9.253942     -2.685401      1.224629
  H     -10.516631     -3.478697      2.168502
  H      -9.444361     -3.046345      4.246902
  H      -9.057446     -1.597208      3.329992
  H      -7.035559     -2.413383      4.439779
  H      -6.847711     -2.571173      2.691980
  H      -2.649346      4.547368      6.754762
  H      -1.538833      3.968478      5.494279
  H      -1.156759      3.693888      7.208934
  H      -3.166214      2.165866      7.410124
  H      -3.560928      2.451092      5.707216
  H      -0.970499      1.139137      6.713682
  H      -1.401704      1.427090      5.006964
  H      -3.748390     -2.680985      5.919667
  H      -0.777297     -3.407950      5.573082
  H      -2.226453     -3.785397      4.684240
  H      -3.352947     -3.452062      8.005094
  H      -3.346395     -5.172612      8.391838
  H      -0.824953     -3.427289      8.373549
  H      -1.754362     -3.727083      9.837346
  H      -1.026533     -5.959806     10.022087
  H       0.350950     -5.326923      9.114382
  H      -1.991870     -7.011815      8.143476
  H      -0.272580     -7.253581      7.843322
  H      -1.274458     -6.473808      5.768926
  H      -0.235901     -5.209093      6.395805
  N      -4.453946     -2.269196      5.137069
  H      -5.310326     -1.853434      5.502608
  H      -3.526672     -1.642556      5.452896
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.709917729286
  N      -2.685757     -3.592645      2.580820
  C      -1.693436     -4.582848      2.197646
  C      -1.892398     -5.908618      2.929720
  N      -3.306255     -6.102646      3.316546
  C      -4.155077     -6.372076      2.130713
  C      -5.596903     -6.091484      2.486864
  N      -5.742456     -4.730065      3.008323
  Mo     -4.070666     -4.092548      4.094951
  N      -3.552949     -5.138273      5.787110
  C      -3.808254     -6.566306      5.717857
  C      -3.441849     -7.174950      4.343078
  H      -4.875954     -6.759862      5.916177
  H      -3.265729     -7.103087      6.510839
  H      -4.219614     -7.876877      4.014642
  H      -2.496453     -7.734682      4.397917
  H      -6.217618     -6.255716      1.585057
  H      -5.926644     -6.856390      3.220501
  H      -3.820836     -5.697275      1.335694
  H      -4.022939     -7.412787      1.782690
  H      -0.661030     -4.234952      2.404880
  H      -1.741454     -4.773448      1.113776
  H      -1.303614     -5.920881      3.854397
  H      -1.545335     -6.758041      2.313386
  C      -1.190371      2.957402      2.148805
  C      -2.560022      3.058985      1.477927
  C      -3.716271      2.803911      2.433863
  O      -3.678559      1.456501      2.962646
  C      -4.259227      0.495993      2.183810
  O      -4.847211      0.715688      1.132021
  N      -4.169226     -0.717567      2.823650
  C      -4.300816     -1.922629      2.050335
  C      -3.005094     -2.600479      1.503842
  C      -3.344146     -3.217867      0.105651
  C      -2.179625     -3.218771     -0.891089
  C      -1.732533     -1.779628     -1.212486
  C      -1.907783     -0.850533      0.007656
  C      -1.814782     -1.631420      1.322788
  C      -9.267465     -2.091107     11.448899
  C      -9.406709     -2.675076     10.042750
  C      -8.079808     -3.203971      9.531230
  O      -8.301088     -3.849026      8.253343
  C      -7.263141     -3.777285      7.357917
  O      -6.185340     -3.247512      7.583321
  N      -7.651825     -4.347374      6.178920
  C      -6.734252     -4.849103      5.172654
  C      -7.042557     -4.480735      3.713963
  C      -8.225181     -5.296602      3.156497
  C      -8.733890     -4.699328      1.843679
  C      -9.408459     -3.333760      2.099155
  C      -8.875899     -2.679026      3.386138
  C      -7.386485     -2.963913      3.584332
  C      -1.986635      3.738525      6.384131
  C      -2.722874      2.399270      6.381896
  C      -1.804712      1.261727      5.982005
  O      -2.564570      0.036868      6.027055
  C      -1.875679     -1.101227      5.620056
  O      -0.991758     -1.039277      4.750658
  N      -2.359519     -2.203771      6.254530
  C      -1.844425     -3.450096      5.746636
  C      -2.329077     -4.700953      6.547368
  C      -2.732456     -4.374474      8.000576
  C      -1.498346     -4.193514      8.885961
  C      -0.751425     -5.532163      9.077197
  C      -1.052294     -6.500101      7.919737
  C      -1.167824     -5.749037      6.589416
  H      -1.072467      3.729009      2.925611
  H      -0.379403      3.087961      1.418251
  H      -1.055913      1.977265      2.628466
  H      -2.635319      2.344075      0.644063
  H      -2.700273      4.063993      1.045878
  H      -4.685887      2.968501      1.944227
  H      -3.643633      3.443955      3.325274
  H      -3.424883     -0.738744      3.518448
  H      -5.028827     -1.724678      1.255444
  H      -4.685313     -2.799945      2.604697
  H      -3.768449     -4.225051      0.225094
  H      -4.153782     -2.615994     -0.336807
  H      -2.483223     -3.742496     -1.811214
  H      -1.326380     -3.783242     -0.487975
  H      -0.678335     -1.790783     -1.531299
  H      -2.313312     -1.387303     -2.062013
  H      -2.885432     -0.346909     -0.040393
  H      -1.149513     -0.053419     -0.012281
  H      -0.884211     -2.222175      1.330116
  H      -1.737990     -0.965533      2.192391
  H      -8.544249     -1.261881     11.466894
  H      -8.922709     -2.853055     12.164284
  H     -10.230056     -1.703566     11.809912
  H      -9.777723     -1.905421      9.347331
  H     -10.145716     -3.492219     10.043983
  H      -7.662217     -3.955141     10.222449
  H      -7.337452     -2.403628      9.406116
  H      -8.568319     -4.787919      6.212166
  H      -6.665020     -5.947334      5.258923
  H      -5.716224     -4.450087      5.362521
  H      -7.952789     -6.354090      3.039586
  H      -9.040169     -5.279134      3.900580
  H      -9.430973     -5.390256      1.346827
  H      -7.874817     -4.575327      1.164939
  H      -9.228477     -2.666847      1.241664
  H     -10.500267     -3.457998      2.173627
  H      -9.438470     -3.044016      4.260477
  H      -9.039999     -1.591354      3.354730
  H      -7.024309     -2.423157      4.468347
  H      -6.831788     -2.573318      2.721308
  H      -2.663361      4.561123      6.654769
  H      -1.568618      3.962379      5.390314
  H      -1.153988      3.736230      7.103780
  H      -3.142567      2.191459      7.379101
  H      -3.569077      2.428452      5.677239
  H      -0.947908      1.170772      6.672207
  H      -1.407421      1.412586      4.966761
  H      -3.773286     -2.703740      5.943074
  H      -0.751564     -3.407880      5.612462
  H      -2.188938     -3.766596      4.702012
  H      -3.363013     -3.478415      8.009079
  H      -3.354649     -5.203042      8.378261
  H      -0.839595     -3.449461      8.410324
  H      -1.785237     -3.768831      9.859304
  H      -1.051123     -6.000718     10.027733
  H       0.333490     -5.353458      9.142583
  H      -1.991251     -7.037091      8.128219
  H      -0.268443     -7.269858      7.846137
  H      -1.250889     -6.471019      5.765209
  H      -0.220634     -5.213230      6.417500
  N      -4.452307     -2.272977      5.139482
  H      -5.305617     -1.848645      5.502508
  H      -3.546504     -1.662671      5.452206
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.726177832128
  N      -2.696781     -3.604098      2.570245
  C      -1.703819     -4.589850      2.178108
  C      -1.894226     -5.913926      2.912153
  N      -3.306559     -6.110427      3.300778
  C      -4.164471     -6.378476      2.121770
  C      -5.602081     -6.099320      2.497139
  N      -5.737008     -4.742116      3.031999
  Mo     -4.059015     -4.102600      4.090088
  N      -3.525866     -5.142662      5.768871
  C      -3.793672     -6.569132      5.705365
  C      -3.434914     -7.181142      4.330751
  H      -4.861904     -6.755526      5.907533
  H      -3.251823     -7.107948      6.497134
  H      -4.212085     -7.886428      4.008316
  H      -2.487454     -7.737512      4.381977
  H      -6.235652     -6.254138      1.603154
  H      -5.925449     -6.868373      3.229123
  H      -3.839735     -5.701303      1.324690
  H      -4.034357     -7.418196      1.770495
  H      -0.670888     -4.238502      2.375171
  H      -1.761362     -4.781467      1.094800
  H      -1.304993     -5.924105      3.836835
  H      -1.545162     -6.763205      2.296644
  C      -1.194926      2.981010      2.145852
  C      -2.565217      3.074955      1.475887
  C      -3.721582      2.818225      2.431527
  O      -3.679276      1.472354      2.964717
  C      -4.258867      0.509992      2.187378
  O      -4.849756      0.728480      1.136740
  N      -4.157170     -0.705693      2.819675
  C      -4.295493     -1.907568      2.043523
  C      -3.004206     -2.597467      1.502415
  C      -3.342032     -3.205802      0.099997
  C      -2.176260     -3.203995     -0.894901
  C      -1.721019     -1.764824     -1.203422
  C      -1.891367     -0.844496      0.023969
  C      -1.805780     -1.636398      1.332959
  C      -9.279888     -2.080383     11.447127
  C      -9.422299     -2.680447     10.048344
  C      -8.094680     -3.207341      9.536570
  O      -8.317147     -3.864359      8.265018
  C      -7.283036     -3.797614      7.367056
  O      -6.204029     -3.266254      7.585205
  N      -7.671231     -4.375193      6.191577
  C      -6.741459     -4.865059      5.191081
  C      -7.039021     -4.486437      3.732902
  C      -8.223355     -5.293711      3.165505
  C      -8.724091     -4.687124      1.854036
  C      -9.392536     -3.319421      2.114237
  C      -8.863328     -2.675125      3.407632
  C      -7.376452     -2.967717      3.610188
  C      -2.000873      3.749084      6.307781
  C      -2.721136      2.401828      6.346108
  C      -1.797455      1.265186      5.954939
  O      -2.542387      0.034925      6.039417
  C      -1.850112     -1.108080      5.643578
  O      -0.962223     -1.048276      4.776604
  N      -2.340396     -2.201110      6.284250
  C      -1.822026     -3.445187      5.770932
  C      -2.315472     -4.706474      6.550364
  C      -2.740679     -4.396338      8.000779
  C      -1.519064     -4.220752      8.904044
  C      -0.769866     -5.558981      9.090215
  C      -1.052952     -6.517393      7.920229
  C      -1.155054     -5.754790      6.595578
  H      -1.079897      3.754743      2.920631
  H      -0.384583      3.113344      1.414972
  H      -1.055204      2.003426      2.629022
  H      -2.638104      2.358248      0.643256
  H      -2.709538      4.078066      1.040788
  H      -4.690944      2.977575      1.939921
  H      -3.652940      3.462358      3.320337
  H      -3.424302     -0.724111      3.526314
  H      -5.013485     -1.697548      1.242534
  H      -4.703139     -2.778402      2.592265
  H      -3.769872     -4.212449      0.213083
  H      -4.149065     -2.599090     -0.340462
  H      -2.479968     -3.718952     -1.819860
  H      -1.326187     -3.775481     -0.495022
  H      -0.666932     -1.779379     -1.522313
  H      -2.298999     -1.362163     -2.049999
  H      -2.865346     -0.333506     -0.022514
  H      -1.127367     -0.052995      0.010104
  H      -0.879109     -2.233034      1.335769
  H      -1.726099     -0.979015      2.208812
  H      -8.561259     -1.247002     11.452882
  H      -8.926868     -2.831956     12.169427
  H     -10.242562     -1.694229     11.809260
  H      -9.801134     -1.920869      9.346087
  H     -10.156945     -3.501405     10.061788
  H      -7.669929     -3.949218     10.233370
  H      -7.357435     -2.403727      9.402282
  H      -8.583455     -4.823947      6.224191
  H      -6.666780     -5.963943      5.267815
  H      -5.727411     -4.465708      5.398942
  H      -7.955644     -6.352077      3.046532
  H      -9.041527     -5.275776      3.906007
  H      -9.422539     -5.371168      1.349752
  H      -7.862177     -4.563301      1.178824
  H      -9.205632     -2.648613      1.261312
  H     -10.485311     -3.438455      2.182527
  H      -9.431970     -3.043330      4.276576
  H      -9.023251     -1.586707      3.382139
  H      -7.013901     -2.433530      4.497865
  H      -6.817387     -2.574492      2.751131
  H      -2.681749      4.570210      6.572651
  H      -1.601478      3.957163      5.303162
  H      -1.156254      3.771924      7.013041
  H      -3.122251      2.211746      7.354469
  H      -3.579361      2.407479      5.655606
  H      -0.928817      1.199641      6.633416
  H      -1.417203      1.399555      4.930939
  H      -3.802244     -2.724674      5.960206
  H      -0.726564     -3.408081      5.653948
  H      -2.151042     -3.746617      4.718145
  H      -3.374160     -3.502195      8.009539
  H      -3.365118     -5.230366      8.362724
  H      -0.856791     -3.469496      8.445142
  H      -1.819439     -3.808026      9.878420
  H      -1.078176     -6.038244     10.032618
  H       0.313545     -5.377143      9.170197
  H      -1.991879     -7.060241      8.112995
  H      -0.265400     -7.283657      7.849894
  H      -1.228505     -6.467778      5.762254
  H      -0.206669     -5.216636      6.438910
  N      -4.447760     -2.277597      5.140713
  H      -5.298003     -1.843750      5.500020
  H      -3.565380     -1.681985      5.449827
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.740748759275
  N      -2.706553     -3.618165      2.557721
  C      -1.712847     -4.599605      2.157083
  C      -1.895102     -5.921494      2.894182
  N      -3.306179     -6.120000      3.284534
  C      -4.173724     -6.386475      2.112843
  C      -5.607094     -6.108060      2.506762
  N      -5.731631     -4.754965      3.055099
  Mo     -4.046152     -4.115512      4.082365
  N      -3.498792     -5.147351      5.749050
  C      -3.779343     -6.572344      5.692647
  C      -3.427741     -7.188496      4.318509
  H      -4.848207     -6.750966      5.898053
  H      -3.238580     -7.112835      6.483654
  H      -4.204294     -7.897362      4.002640
  H      -2.478418     -7.741681      4.366882
  H      -6.252597     -6.253098      1.620271
  H      -5.924778     -6.880975      3.236914
  H      -3.858634     -5.706979      1.313746
  H      -4.046680     -7.425299      1.758343
  H      -0.679635     -4.244664      2.344219
  H      -1.779594     -4.792713      1.074462
  H      -1.305541     -5.928131      3.818895
  H      -1.543830     -6.770961      2.280160
  C      -1.202496      3.009410      2.138839
  C      -2.576128      3.093227      1.475136
  C      -3.728773      2.831004      2.434011
  O      -3.678640      1.485470      2.968763
  C      -4.257390      0.521855      2.192612
  O      -4.853269      0.739970      1.144396
  N      -4.143005     -0.696595      2.815543
  C      -4.288733     -1.895168      2.035535
  C      -3.001713     -2.596478      1.500434
  C      -3.338033     -3.195259      0.093235
  C      -2.170988     -3.189193     -0.899768
  C      -1.709229     -1.749495     -1.194723
  C      -1.875019     -0.839137      0.040681
  C      -1.795776     -1.642846      1.342829
  C      -9.291863     -2.063799     11.441879
  C      -9.436776     -2.681808     10.051350
  C      -8.107874     -3.206112      9.540264
  O      -8.330692     -3.877010      8.275842
  C      -7.300632     -3.816416      7.375628
  O      -6.220590     -3.282641      7.585562
  N      -7.688065     -4.403810      6.204553
  C      -6.747552     -4.882775      5.209125
  C      -7.035098     -4.493108      3.751610
  C      -8.221649     -5.291692      3.175324
  C      -8.715594     -4.676032      1.865613
  C      -9.378066     -3.306421      2.131079
  C      -8.851193     -2.672713      3.430430
  C      -7.366479     -2.972717      3.636201
  C      -2.013398      3.756927      6.241837
  C      -2.717419      2.402817      6.316924
  C      -1.789288      1.267768      5.929862
  O      -2.519837      0.033662      6.051499
  C      -1.824604     -1.114048      5.664993
  O      -0.932345     -1.055154      4.801019
  N      -2.321844     -2.198798      6.310088
  C      -1.800539     -3.440758      5.793280
  C      -2.303190     -4.711483      6.551806
  C      -2.750376     -4.416184      7.998529
  C      -1.541784     -4.245751      8.919880
  C      -0.790293     -5.583303      9.102496
  C      -1.055166     -6.533010      7.921098
  C      -1.143580     -5.760174      6.601587
  H      -1.089301      3.785189      2.911487
  H      -0.396167      3.145825      1.404393
  H      -1.053655      2.034600      2.624662
  H      -2.648204      2.375691      0.643093
  H      -2.728513      4.094767      1.039191
  H      -4.699623      2.984218      1.943677
  H      -3.662143      3.476681      3.321841
  H      -3.420713     -0.714790      3.532657
  H      -4.994851     -1.671039      1.227778
  H      -4.720964     -2.757930      2.579035
  H      -3.768237     -4.201851      0.199552
  H      -4.143031     -2.584307     -0.344854
  H      -2.474680     -3.694988     -1.829680
  H      -1.323628     -3.767000     -0.503309
  H      -0.655379     -1.766118     -1.514038
  H      -2.285314     -1.336399     -2.037501
  H      -2.845708     -0.321535     -0.002992
  H      -1.105761     -0.052937      0.033306
  H      -0.872701     -2.244735      1.340483
  H      -1.713424     -0.994189      2.224999
  H      -8.578625     -1.225869     11.434135
  H      -8.930130     -2.803822     12.171690
  H     -10.255111     -1.679502     11.804241
  H      -9.823971     -1.933751      9.341376
  H     -10.165945     -3.507271     10.078151
  H      -7.675633     -3.937669     10.243209
  H      -7.376283     -2.399140      9.395480
  H      -8.595910     -4.860699      6.238110
  H      -6.670058     -5.982331      5.275867
  H      -5.737582     -4.484002      5.433923
  H      -7.959046     -6.350942      3.053768
  H      -9.042013     -5.272799      3.913217
  H      -9.415697     -5.353522      1.354978
  H      -7.851501     -4.552233      1.193167
  H      -9.184863     -2.631664      1.282765
  H     -10.471628     -3.420414      2.194378
  H      -9.424824     -3.044162      4.294551
  H      -9.006676     -1.583570      3.411094
  H      -7.003935     -2.445051      4.527572
  H      -6.804038     -2.576180      2.780764
  H      -2.698153      4.575551      6.504577
  H      -1.633640      3.951776      5.227359
  H      -1.156643      3.801912      6.931281
  H      -3.098509      2.227675      7.335701
  H      -3.588026      2.387446      5.642199
  H      -0.908380      1.225453      6.594509
  H      -1.427915      1.387147      4.897155
  H      -3.834997     -2.744420      5.970634
  H      -0.702418     -3.409644      5.696315
  H      -2.113145     -3.726228      4.732402
  H      -3.386027     -3.523397      8.006349
  H      -3.377604     -5.254613      8.345431
  H      -0.876119     -3.487593      8.477750
  H      -1.856477     -3.844520      9.894479
  H      -1.107415     -6.072342     10.036879
  H       0.291366     -5.398253      9.197095
  H      -1.993854     -7.081453      8.098310
  H      -0.263713     -7.295582      7.854856
  H      -1.207663     -6.464998      5.760222
  H      -0.194061     -5.220144      6.459664
  N      -4.440945     -2.284002      5.140338
  H      -5.288426     -1.839784      5.494046
  H      -3.580216     -1.699439      5.446250
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.753964537951
  N      -2.715605     -3.634150      2.543201
  C      -1.720983     -4.611327      2.134376
  C      -1.895112     -5.930716      2.875387
  N      -3.305034     -6.131019      3.267805
  C      -4.182638     -6.395981      2.103853
  C      -5.611893     -6.118274      2.515514
  N      -5.726839     -4.769255      3.077240
  Mo     -4.032916     -4.130964      4.071766
  N      -3.472092     -5.152271      5.728100
  C      -3.764993     -6.575937      5.679749
  C      -3.420012     -7.196756      4.306316
  H      -4.834483     -6.746608      5.887942
  H      -3.225405     -7.117663      6.470321
  H      -4.195858     -7.909420      3.997406
  H      -2.468918     -7.746819      4.352340
  H      -6.268110     -6.253629      1.635939
  H      -5.924390     -6.894989      3.243559
  H      -3.877380     -5.714130      1.302788
  H      -4.059169     -7.433962      1.746162
  H      -0.687731     -4.252607      2.311834
  H      -1.796656     -4.806272      1.052520
  H      -1.305095     -5.932682      3.799941
  H      -1.541674     -6.780626      2.263249
  C      -1.213066      3.040173      2.130456
  C      -2.591837      3.112860      1.476753
  C      -3.738010      2.841971      2.441142
  O      -3.677984      1.495589      2.974473
  C      -4.256068      0.531519      2.198785
  O      -4.858059      0.750205      1.153811
  N      -4.128437     -0.690064      2.810944
  C      -4.281792     -1.885207      2.026367
  C      -2.998709     -2.597293      1.497684
  C      -3.333204     -3.186595      0.085511
  C      -2.164722     -3.174899     -0.905382
  C      -1.698090     -1.734231     -1.186611
  C      -1.859771     -0.834571      0.057188
  C      -1.785845     -1.650608      1.351911
  C      -9.303937     -2.040842     11.432490
  C      -9.450534     -2.678938     10.051318
  C      -8.119797     -3.200056      9.541825
  O      -8.342264     -3.886933      8.285613
  C      -7.316100     -3.833546      7.383260
  O      -6.235441     -3.296271      7.584175
  N      -7.702628     -4.433313      6.217839
  C      -6.753069     -4.902627      5.226656
  C      -7.031337     -4.501639      3.769885
  C      -8.220250     -5.291718      3.185565
  C      -8.708327     -4.667258      1.877883
  C      -9.365133     -3.295980      2.148928
  C      -8.839979     -2.672838      3.453875
  C      -7.357089     -2.979849      3.662095
  C      -2.021373      3.763441      6.188339
  C      -2.709566      2.403611      6.295708
  C      -1.778316      1.270570      5.908339
  O      -2.495549      0.033884      6.063567
  C      -1.798449     -1.118448      5.684229
  O      -0.901910     -1.060013      4.823353
  N      -2.303527     -2.196030      6.331869
  C      -1.780144     -3.436432      5.813111
  C      -2.292178     -4.715624      6.551541
  C      -2.761096     -4.433435      7.993812
  C      -1.565862     -4.267560      8.933109
  C      -0.811812     -5.604044      9.113710
  C      -1.058184     -6.546138      7.922207
  C      -1.133093     -5.764588      6.607164
  H      -1.100636      3.817314      2.901659
  H      -0.413227      3.182729      1.390244
  H      -1.052525      2.067774      2.617126
  H      -2.664309      2.395784      0.644315
  H      -2.754865      4.113365      1.042298
  H      -4.711540      2.988986      1.954510
  H      -3.671867      3.486731      3.329568
  H      -3.415972     -0.709894      3.537404
  H      -4.974422     -1.645390      1.211417
  H      -4.739574     -2.738252      2.565013
  H      -3.764389     -4.193697      0.185082
  H      -4.136873     -2.572398     -0.350180
  H      -2.468032     -3.671576     -1.840218
  H      -1.319610     -3.758163     -0.512212
  H      -0.644551     -1.751677     -1.506608
  H      -2.273081     -1.311003     -2.025029
  H      -2.827575     -0.311185      0.017260
  H      -1.085833     -0.053197      0.056674
  H      -0.866077     -2.257184      1.343863
  H      -1.700850     -1.010778      2.240303
  H      -8.597000     -1.197941     11.409842
  H      -8.932993     -2.767877     12.170591
  H     -10.268262     -1.658877     11.794211
  H      -9.846674     -1.944021      9.332687
  H     -10.173137     -3.509499     10.092778
  H      -7.679626     -3.920020     10.251625
  H      -7.394512     -2.389623      9.385067
  H      -8.605993     -4.898244      6.254109
  H      -6.674941     -6.002824      5.283368
  H      -5.747266     -4.505050      5.467126
  H      -7.962896     -6.351799      3.060928
  H      -9.042088     -5.271643      3.921581
  H      -9.410187     -5.338615      1.361754
  H      -7.842535     -4.543322      1.207645
  H      -9.166066     -2.617250      1.305251
  H     -10.459357     -3.405161      2.208004
  H      -9.417776     -3.047568      4.313626
  H      -8.990945     -1.583013      3.440841
  H      -6.995105     -2.458667      4.557274
  H      -6.791755     -2.579547      2.810223
  H      -2.709271      4.579000      6.452455
  H      -1.661957      3.947630      5.164857
  H      -1.152454      3.827112      6.860928
  H      -3.069885      2.240327      7.323960
  H      -3.592549      2.370094      5.637847
  H      -0.885174      1.248674      6.557717
  H      -1.436580      1.377381      4.867561
  H      -3.871956     -2.763451      5.974452
  H      -0.679632     -3.411986      5.737859
  H      -2.076029     -3.705280      4.744460
  H      -3.398330     -3.541558      7.999579
  H      -3.391381     -5.275361      8.326613
  H      -0.897122     -3.502776      8.507525
  H      -1.895449     -3.877172      9.907135
  H      -1.137640     -6.101849     10.040386
  H       0.267852     -5.415524      9.222701
  H      -1.996334     -7.100019      8.084431
  H      -0.262659     -7.304841      7.860854
  H      -1.188037     -6.462290      5.758934
  H      -0.182586     -5.223003      6.479179
  N      -4.433369     -2.292714      5.138096
  H      -5.278839     -1.837535      5.483408
  H      -3.589547     -1.713573      5.442173
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.766140760903
  N      -2.724307     -3.650924      2.526694
  C      -1.728566     -4.623903      2.109957
  C      -1.894179     -5.940604      2.855599
  N      -3.302827     -6.142832      3.250795
  C      -4.190748     -6.406811      2.094943
  C      -5.616121     -6.130315      2.523352
  N      -5.722870     -4.785296      3.098038
  Mo     -4.019921     -4.148161      4.058551
  N      -3.445832     -5.156994      5.706680
  C      -3.749929     -6.579576      5.666915
  C      -3.411027     -7.205355      4.294354
  H      -4.819922     -6.742650      5.877681
  H      -3.211205     -7.121986      6.457237
  H      -4.185959     -7.922116      3.992686
  H      -2.458084     -7.752136      4.338266
  H      -6.281624     -6.256692      1.649922
  H      -5.923709     -6.910892      3.249028
  H      -3.895549     -5.722677      1.291870
  H      -4.070819     -7.444032      1.734289
  H      -0.695511     -4.261157      2.277877
  H      -1.812958     -4.821062      1.028986
  H      -1.303463     -5.936893      3.779727
  H      -1.538648     -6.791175      2.245643
  C      -1.224897      3.069090      2.122598
  C      -2.609693      3.132069      1.481152
  C      -3.747613      2.851077      2.452440
  O      -3.677181      1.502831      2.981409
  C      -4.255230      0.539475      2.205270
  O      -4.863963      0.759975      1.164191
  N      -4.114449     -0.685424      2.805686
  C      -4.275761     -1.877048      2.016223
  C      -2.996440     -2.599328      1.493728
  C      -3.329694     -3.179613      0.076810
  C      -2.160240     -3.161391     -0.912507
  C      -1.690370     -1.719471     -1.180690
  C      -1.847700     -0.830658      0.071549
  C      -1.777418     -1.658959      1.358644
  C      -9.317776     -2.011242     11.417884
  C      -9.464906     -2.671894     10.047419
  C      -8.131711     -3.189113      9.540524
  O      -8.352991     -3.894288      8.293904
  C      -7.330129     -3.848866      7.389561
  O      -6.249693     -3.306552      7.580985
  N      -7.715304     -4.463778      6.231255
  C      -6.758266     -4.924784      5.243538
  C      -7.028140     -4.512899      3.787476
  C      -8.218877     -5.295561      3.195887
  C      -8.702128     -4.663034      1.890309
  C      -9.354515     -3.290706      2.166944
  C      -8.831168     -2.677534      3.477163
  C      -7.349637     -2.990117      3.687394
  C      -2.020754      3.769646      6.151777
  C      -2.695460      2.405502      6.284707
  C      -1.763220      1.274222      5.892648
  O      -2.469331      0.036272      6.076229
  C      -1.771995     -1.120627      5.701439
  O      -0.871679     -1.062577      4.843424
  N      -2.285562     -2.191988      6.349672
  C      -1.761002     -3.431438      5.829996
  C      -2.282062     -4.718152      6.549593
  C      -2.772017     -4.447127      7.986850
  C      -1.590165     -4.284654      8.943480
  C      -0.832936     -5.619486      9.123660
  C      -1.060740     -6.555410      7.923604
  C      -1.122901     -5.766909      6.612182
  H      -1.111653      3.846362      2.893480
  H      -0.432963      3.218764      1.375428
  H      -1.052152      2.098218      2.607891
  H      -2.684059      2.416903      0.647209
  H      -2.783851      4.132342      1.050462
  H      -4.724572      2.993092      1.971445
  H      -3.680089      3.492750      3.342826
  H      -3.410870     -0.708235      3.540303
  H      -4.953818     -1.620456      1.194108
  H      -4.759418     -2.718795      2.550499
  H      -3.760531     -4.187692      0.170322
  H      -4.133029     -2.563312     -0.356219
  H      -2.463364     -3.649349     -1.851907
  H      -1.316704     -3.749255     -0.522888
  H      -0.637357     -1.736751     -1.502182
  H      -2.265402     -1.286797     -2.014188
  H      -2.813037     -0.302313      0.036416
  H      -1.069726     -0.053534      0.077522
  H      -0.860622     -2.269604      1.344165
  H      -1.689350     -1.027638      2.252835
  H      -8.618225     -1.162873     11.378808
  H      -8.937064     -2.723495     12.165281
  H     -10.283756     -1.632155     11.778030
  H      -9.870621     -1.951983      9.319077
  H     -10.179807     -3.508103     10.104966
  H      -7.683055     -3.895860     10.258106
  H      -7.413568     -2.375042      9.370236
  H      -8.614028     -4.936777      6.271945
  H      -6.680956     -6.025525      5.290737
  H      -5.756697     -4.528513      5.498239
  H      -7.966066     -6.356258      3.067877
  H      -9.041766     -5.274719      3.930507
  H      -9.405306     -5.329196      1.369377
  H      -7.835008     -4.538361      1.221917
  H      -9.150292     -2.607944      1.327849
  H     -10.449263     -3.396013      2.222218
  H      -9.412289     -3.055911      4.332917
  H      -8.978427     -1.587181      3.470422
  H      -6.989187     -2.475049      4.586513
  H      -6.781819     -2.585436      2.839187
  H      -2.710272      4.582270      6.420733
  H      -1.680985      3.946682      5.120600
  H      -1.140324      3.846855      6.807809
  H      -3.035777      2.250248      7.320990
  H      -3.590034      2.358482      5.643440
  H      -0.858478      1.268404      6.526353
  H      -1.440661      1.371808      4.844836
  H      -3.913196     -2.782515      5.972681
  H      -0.658634     -3.413693      5.776922
  H      -2.040331     -3.683304      4.754173
  H      -3.410513     -3.555924      7.989582
  H      -3.405254     -5.291872      8.306817
  H      -0.918961     -3.513507      8.533723
  H      -1.934834     -3.904176      9.916179
  H      -1.166942     -6.124939     10.043222
  H       0.244513     -5.426974      9.246440
  H      -1.997929     -7.114754      8.071882
  H      -0.260932     -7.310028      7.867855
  H      -1.168907     -6.458736      5.758346
  H      -0.171689     -5.223832      6.497003
  N      -4.426066     -2.303898      5.134208
  H      -5.270590     -1.837142      5.467123
  H      -3.593317     -1.723851      5.438185
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.777396207368
  N      -2.732499     -3.667648      2.508657
  C      -1.735581     -4.636647      2.084247
  C      -1.892174     -5.950567      2.835144
  N      -3.299327     -6.155101      3.234001
  C      -4.197545     -6.418813      2.086381
  C      -5.619374     -6.144185      2.530126
  N      -5.719634     -4.803062      3.117184
  Mo     -4.007364     -4.166466      4.043385
  N      -3.420032     -5.161584      5.685699
  C      -3.733714     -6.583391      5.654551
  C      -3.400341     -7.214126      4.282960
  H      -4.804029     -6.739651      5.867843
  H      -3.195282     -7.125968      6.444656
  H      -4.174076     -7.935277      3.988612
  H      -2.445365     -7.757326      4.324764
  H      -6.292465     -6.262541      1.661771
  H      -5.922421     -6.928813      3.253035
  H      -3.912416     -5.732555      1.281268
  H      -4.080780     -7.455381      1.723096
  H      -0.702915     -4.269706      2.242732
  H      -1.828562     -4.836385      1.004282
  H      -1.300566     -5.940125      3.758660
  H      -1.534494     -6.802029      2.227737
  C      -1.238093      3.096599      2.112676
  C      -2.630216      3.151215      1.486809
  C      -3.757179      2.858974      2.467465
  O      -3.675337      1.508063      2.989252
  C      -4.254518      0.546481      2.212163
  O      -4.871217      0.770024      1.176048
  N      -4.100683     -0.681835      2.800182
  C      -4.270732     -1.869977      2.005873
  C      -2.995321     -2.602137      1.488580
  C      -3.328817     -3.174228      0.067527
  C      -2.159381     -3.149271     -0.921390
  C      -1.687560     -1.706025     -1.177975
  C      -1.839475     -0.827654      0.082453
  C      -1.770829     -1.667676      1.362054
  C      -9.334499     -1.975243     11.397318
  C      -9.480956     -2.660899     10.039066
  C      -8.144769     -3.173599      9.535675
  O      -8.364045     -3.899254      8.300174
  C      -7.343494     -3.862344      7.394082
  O      -6.264343     -3.313412      7.575933
  N      -7.726524     -4.495065      6.244426
  C      -6.763314     -4.949110      5.259558
  C      -7.025563     -4.527037      3.804125
  C      -8.217432     -5.303471      3.205836
  C      -8.696696     -4.663522      1.902386
  C      -9.346000     -3.290779      2.184629
  C      -8.824813     -2.686993      3.499937
  C      -7.344214     -3.003570      3.711970
  C      -2.008939      3.775154      6.134520
  C      -2.674500      2.408437      6.284895
  C      -1.743969      1.278001      5.884616
  O      -2.442124      0.040205      6.090466
  C      -1.746223     -1.121007      5.717558
  O      -0.842727     -1.063209      4.862107
  N      -2.268268     -2.186980      6.364364
  C      -1.743099     -3.425865      5.844285
  C      -2.272476     -4.719199      6.546503
  C      -2.782411     -4.457393      7.978402
  C      -1.613653     -4.296925      8.951378
  C      -0.852460     -5.629448      9.132591
  C      -1.061960     -6.560768      7.925613
  C      -1.112542     -5.767098      6.616904
  H      -1.121812      3.872958      2.883992
  H      -0.455958      3.254050      1.356855
  H      -1.052399      2.126439      2.594447
  H      -2.708653      2.439167      0.650535
  H      -2.816201      4.151905      1.061954
  H      -4.738789      2.997261      1.995045
  H      -3.685377      3.495873      3.360781
  H      -3.404487     -0.708408      3.541350
  H      -4.933705     -1.595894      1.177102
  H      -4.780044     -2.698997      2.536301
  H      -3.758201     -4.183583      0.156279
  H      -4.132920     -2.556945     -0.362401
  H      -2.463090     -3.629204     -1.864696
  H      -1.316706     -3.741068     -0.535880
  H      -0.635440     -1.722590     -1.502305
  H      -2.263991     -1.264789     -2.005982
  H      -2.802632     -0.294941      0.053241
  H      -1.057965     -0.054283      0.093888
  H      -0.856814     -2.282005      1.340242
  H      -1.678708     -1.044225      2.261356
  H      -8.643385     -1.121030     11.340281
  H      -8.943529     -2.670789     12.155044
  H     -10.302653     -1.599491     11.755055
  H      -9.896784     -1.957880      9.300042
  H     -10.187161     -3.503083     10.114148
  H      -7.687122     -3.865408     10.261986
  H      -7.434598     -2.355790      9.350417
  H      -8.620447     -4.976161      6.290958
  H      -6.687734     -6.050272      5.298125
  H      -5.765972     -4.553954      5.527074
  H      -7.968283     -6.364534      3.074182
  H      -9.041209     -5.282541      3.939307
  H      -9.400650     -5.325394      1.377079
  H      -7.828460     -4.537460      1.235672
  H      -9.137242     -2.603833      1.350119
  H     -10.441178     -3.393192      2.236220
  H      -9.408561     -3.069552      4.351925
  H      -8.969445     -1.596279      3.499564
  H      -6.986326     -2.494363      4.615327
  H      -6.774154     -2.593761      2.867681
  H      -2.697917      4.585767      6.410960
  H      -1.686405      3.948809      5.097375
  H      -1.118386      3.859604      6.775872
  H      -2.997205      2.257253      7.327413
  H      -3.579160      2.353954      5.658402
  H      -0.828730      1.282926      6.503311
  H      -1.439109      1.369748      4.830940
  H      -3.958181     -2.803497      5.967784
  H      -0.639513     -3.414152      5.812834
  H      -2.006270     -3.660427      4.762025
  H      -3.421982     -3.566746      7.977313
  H      -3.418295     -5.304471      8.286924
  H      -0.940777     -3.519678      8.556321
  H      -1.973169     -3.925256      9.922120
  H      -1.193779     -6.141427     10.045836
  H       0.222612     -5.432308      9.268211
  H      -1.997738     -7.125673      8.061328
  H      -0.257712     -7.311129      7.875996
  H      -1.149944     -6.454333      5.758677
  H      -0.160945     -5.222481      6.513149
  N      -4.419183     -2.317931      5.129576
  H      -5.263886     -1.838517      5.444516
  H      -3.592591     -1.731611      5.434916
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.787680147424
  N      -2.740655     -3.684136      2.489231
  C      -1.742836     -4.649527      2.057017
  C      -1.889627     -5.960591      2.813848
  N      -3.294907     -6.168070      3.217815
  C      -4.203513     -6.432341      2.078637
  C      -5.622098     -6.160113      2.536353
  N      -5.717380     -4.822804      3.135169
  Mo     -3.995445     -4.185725      4.026981
  N      -3.394157     -5.166495      5.665641
  C      -3.715599     -6.587886      5.642989
  C      -3.387729     -7.223421      4.272366
  H      -4.785951     -6.738477      5.859301
  H      -3.176435     -7.130093      6.432626
  H      -4.159994     -7.949283      3.985547
  H      -2.430419     -7.762571      4.311558
  H      -6.301184     -6.271321      1.671977
  H      -5.921014     -6.949044      3.256039
  H      -3.928450     -5.744217      1.271383
  H      -4.089464     -7.468384      1.713112
  H      -0.710645     -4.278305      2.205731
  H      -1.844779     -4.852270      0.978239
  H      -1.296672     -5.942162      3.736452
  H      -1.529727     -6.813180      2.209381
  C      -1.250735      3.121036      2.106894
  C      -2.649923      3.169495      1.496665
  C      -3.765284      2.865824      2.486927
  O      -3.672589      1.511699      2.999440
  C      -4.253665      0.552939      2.220471
  O      -4.878189      0.780776      1.189664
  N      -4.087562     -0.679006      2.795548
  C      -4.267110     -1.863582      1.996286
  C      -2.995894     -2.605178      1.482575
  C      -3.330922     -3.168725      0.057509
  C      -2.162338     -3.135847     -0.932007
  C      -1.689698     -1.690941     -1.177049
  C      -1.835236     -0.823751      0.092060
  C      -1.766581     -1.676157      1.363506
  C      -9.356908     -1.931925     11.369511
  C      -9.500809     -2.645763     10.025511
  C      -8.160788     -3.152887      9.526911
  O      -8.376634     -3.901773      8.304507
  C      -7.357094     -3.873827      7.397097
  O      -6.280685     -3.316086      7.569216
  N      -7.736616     -4.527467      6.257972
  C      -6.768234     -4.975721      5.275486
  C      -7.023740     -4.544334      3.820644
  C      -8.216115     -5.315534      3.216146
  C      -8.692057     -4.668498      1.914920
  C      -9.339336     -3.295862      2.202920
  C      -8.820679     -2.701125      3.523258
  C      -7.340686     -3.020360      3.736956
  C      -1.988150      3.779564      6.127327
  C      -2.648260      2.411861      6.291931
  C      -1.722720      1.281045      5.879994
  O      -2.415200      0.044565      6.105291
  C      -1.722060     -1.120465      5.731979
  O      -0.816524     -1.062584      4.878098
  N      -2.251214     -2.181818      6.376024
  C      -1.725706     -3.420317      5.855609
  C      -2.262252     -4.719409      6.542190
  C      -2.790418     -4.464969      7.968728
  C      -1.633902     -4.305053      8.956439
  C      -0.867848     -5.634603      9.139671
  C      -1.060064     -6.562897      7.927470
  C      -1.100910     -5.765798      6.620556
  H      -1.130457      3.895423      2.879607
  H      -0.478357      3.286301      1.342707
  H      -1.053219      2.150585      2.583355
  H      -2.733240      2.461610      0.657299
  H      -2.846735      4.171247      1.079060
  H      -4.751809      3.002020      2.024250
  H      -3.687659      3.497042      3.383633
  H      -3.397341     -0.709870      3.541859
  H      -4.915065     -1.571653      1.161767
  H      -4.801292     -2.678846      2.523360
  H      -3.757627     -4.179769      0.141805
  H      -4.136921     -2.551302     -0.368446
  H      -2.467185     -3.607622     -1.879067
  H      -1.319852     -3.731295     -0.551644
  H      -0.638821     -1.706009     -1.505480
  H      -2.268727     -1.241275     -1.998699
  H      -2.796433     -0.287142      0.070102
  H      -1.050672     -0.053617      0.108859
  H      -0.855236     -2.293851      1.333126
  H      -1.669635     -1.060892      2.267923
  H      -8.675757     -1.071277     11.292623
  H      -8.954979     -2.608049     12.139003
  H     -10.327957     -1.560286     11.723742
  H      -9.927483     -1.962215      9.274493
  H     -10.196959     -3.494386     10.119930
  H      -7.693445     -3.827312     10.263295
  H      -7.459853     -2.331020      9.325075
  H      -8.625437     -5.016893      6.311610
  H      -6.694728     -6.077168      5.306591
  H      -5.774925     -4.581184      5.554317
  H      -7.969762     -6.376715      3.080471
  H      -9.040727     -5.295348      3.948608
  H      -9.396355     -5.326720      1.385460
  H      -7.822834     -4.540505      1.249811
  H      -9.126469     -2.604512      1.373095
  H     -10.434887     -3.396134      2.250764
  H      -9.406525     -3.088471      4.371567
  H      -8.963750     -1.610209      3.529467
  H      -6.986286     -2.517159      4.645035
  H      -6.768408     -2.604500      2.897099
  H      -2.673907      4.589534      6.413692
  H      -1.683127      3.951534      5.084585
  H      -1.087099      3.866852      6.753524
  H      -2.953019      2.262810      7.340163
  H      -3.563351      2.354133      5.680975
  H      -0.796618      1.292689      6.482459
  H      -1.436397      1.368819      4.820672
  H      -4.005029     -2.829010      5.963087
  H      -0.621489     -3.413454      5.844067
  H      -1.973674     -3.637190      4.767797
  H      -3.430895     -3.574795      7.963335
  H      -3.428466     -5.314021      8.267408
  H      -0.960373     -3.521965      8.574437
  H      -2.007346     -3.941037      9.924873
  H      -1.215077     -6.152016     10.047647
  H       0.204789     -5.432183      9.286542
  H      -1.993968     -7.133444      8.052540
  H      -0.251334     -7.308903      7.884060
  H      -1.130606     -6.449696      5.759101
  H      -0.149253     -5.219620      6.526290
  N      -4.412333     -2.335483      5.125228
  H      -5.257921     -1.841906      5.415716
  H      -3.589059     -1.739603      5.432054
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.796985826626
  N      -2.748932     -3.700002      2.468308
  C      -1.751028     -4.662295      2.027495
  C      -1.886706     -5.970236      2.791139
  N      -3.289512     -6.181403      3.202254
  C      -4.208795     -6.446949      2.071906
  C      -5.624268     -6.177522      2.542760
  N      -5.715617     -4.844051      3.152875
  Mo     -3.983647     -4.205223      4.009968
  N      -3.366828     -5.171557      5.646323
  C      -3.694393     -6.592836      5.632055
  C      -3.372657     -7.232997      4.262321
  H      -4.764439     -6.738945      5.852361
  H      -3.153254     -7.134213      6.420746
  H      -4.143285     -7.963833      3.983449
  H      -2.412699     -7.767586      4.297933
  H      -6.308229     -6.282160      1.681560
  H      -5.919277     -6.971051      3.258792
  H      -3.943953     -5.757169      1.262376
  H      -4.097113     -7.482544      1.704415
  H      -0.719256     -4.286785      2.165284
  H      -1.863157     -4.868563      0.950165
  H      -1.291474     -5.942375      3.712210
  H      -1.524661     -6.824173      2.189930
  C      -1.260783      3.142468      2.099421
  C      -2.668601      3.187560      1.509206
  C      -3.769182      2.871980      2.512168
  O      -3.665412      1.513926      3.012516
  C      -4.250725      0.559543      2.231337
  O      -4.884575      0.793527      1.207390
  N      -4.073116     -0.676505      2.792347
  C      -4.264280     -1.857087      1.987966
  C      -2.998435     -2.608536      1.475176
  C      -3.337724     -3.164093      0.047007
  C      -2.171543     -3.123852     -0.944933
  C      -1.697998     -1.677644     -1.180042
  C      -1.834340     -0.821197      0.097543
  C      -1.764086     -1.685738      1.360751
  C      -9.389964     -1.880277     11.332247
  C      -9.527908     -2.626317     10.005172
  C      -8.182504     -3.125740      9.513530
  O      -8.392055     -3.901338      8.306669
  C      -7.372011     -3.882503      7.398859
  O      -6.300265     -3.312884      7.560900
  N      -7.745569     -4.560897      6.272537
  C      -6.772370     -5.004035      5.292380
  C      -7.022028     -4.564251      3.838109
  C      -8.214522     -5.330848      3.227844
  C      -8.687616     -4.676793      1.928989
  C      -9.333464     -3.304600      2.222908
  C      -8.817636     -2.718818      3.548259
  C      -7.338075     -3.039833      3.763547
  C      -1.963141      3.783202      6.135843
  C      -2.620391      2.415158      6.309011
  C      -1.701610      1.284123      5.881819
  O      -2.389537      0.048927      6.122266
  C      -1.699682     -1.118772      5.745397
  O      -0.793101     -1.059241      4.892058
  N      -2.233370     -2.176905      6.385344
  C      -1.707293     -3.414740      5.863820
  C      -2.249486     -4.719036      6.536260
  C      -2.793732     -4.470758      7.957788
  C      -1.648253     -4.310188      8.958305
  C      -0.876379     -5.636151      9.143719
  C      -1.052829     -6.562577      7.927681
  C      -1.086195     -5.763332      6.621901
  H      -1.133012      3.913392      2.874408
  H      -0.500337      3.315771      1.325026
  H      -1.051436      2.170525      2.567758
  H      -2.760189      2.485374      0.665905
  H      -2.876134      4.191221      1.101300
  H      -4.762007      3.008166      2.063123
  H      -3.681727      3.496221      3.412744
  H      -3.386802     -0.712450      3.541828
  H      -4.898143     -1.546902      1.149280
  H      -4.822334     -2.657604      2.512590
  H      -3.761133     -4.176924      0.128154
  H      -4.146581     -2.547096     -0.373953
  H      -2.479093     -3.587888     -1.894970
  H      -1.328859     -3.723098     -0.570806
  H      -0.649038     -1.691745     -1.514666
  H      -2.281011     -1.219837     -1.994373
  H      -2.793162     -0.280132      0.084336
  H      -1.046296     -0.054726      0.118304
  H      -0.856027     -2.307450      1.320177
  H      -1.660129     -1.078632      2.269863
  H      -8.721173     -1.012175     11.233388
  H      -8.976165     -2.533152     12.115437
  H     -10.365107     -1.514343     11.681242
  H      -9.966372     -1.965896      9.240344
  H     -10.211857     -3.482239     10.120966
  H      -7.704541     -3.779256     10.261867
  H      -7.492826     -2.299034      9.293435
  H      -8.628644     -5.059398      6.334284
  H      -6.700613     -6.105620      5.317357
  H      -5.782810     -4.609275      5.581122
  H      -7.970294     -6.391917      3.087737
  H      -9.039949     -5.312168      3.959368
  H      -9.392024     -5.331668      1.395468
  H      -7.817474     -4.546560      1.265469
  H      -9.116663     -2.608674      1.397914
  H     -10.429352     -3.403111      2.266850
  H      -9.405233     -3.111466      4.392860
  H      -8.959990     -1.627846      3.561314
  H      -6.987830     -2.543092      4.676851
  H      -6.763486     -2.617061      2.928716
  H      -2.644081      4.592851      6.434573
  H      -1.674728      3.956843      5.088605
  H      -1.052087      3.869179      6.747656
  H      -2.908148      2.264791      7.361880
  H      -3.545423      2.358257      5.712991
  H      -0.764727      1.298966      6.467511
  H      -1.434076      1.370991      4.817400
  H      -4.051130     -2.860460      5.961809
  H      -0.602867     -3.411266      5.869705
  H      -1.941545     -3.613233      4.771261
  H      -3.435036     -3.581024      7.948093
  H      -3.433284     -5.321664      8.248068
  H      -0.975247     -3.521358      8.587603
  H      -2.034263     -3.953035      9.924430
  H      -1.227749     -6.158255     10.047455
  H       0.193842     -5.427820      9.299894
  H      -1.984411     -7.138867      8.044128
  H      -0.239644     -7.304144      7.890013
  H      -1.109489     -6.444821      5.758090
  H      -0.134789     -5.215560      6.535015
  N      -4.404581     -2.356385      5.122272
  H      -5.251098     -1.847318      5.382165
  H      -3.583997     -1.750165      5.429660
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.805397399247
  N      -2.758465     -3.715586      2.445632
  C      -1.761683     -4.675545      1.995113
  C      -1.884595     -5.979901      2.766763
  N      -3.284109     -6.195669      3.187604
  C      -4.214737     -6.463674      2.067009
  C      -5.626950     -6.197243      2.551014
  N      -5.714886     -4.867430      3.171564
  Mo     -3.972464     -4.225052      3.992763
  N      -3.337658     -5.176634      5.627520
  C      -3.669832     -6.598051      5.622110
  C      -3.355432     -7.243098      4.253274
  H      -4.739146     -6.740791      5.847841
  H      -3.125292     -7.137922      6.409358
  H      -4.124241     -7.979363      3.983362
  H      -2.392442     -7.772444      4.284110
  H      -6.315417     -6.296096      1.692805
  H      -5.917737     -6.995346      3.263522
  H      -3.960741     -5.772816      1.254691
  H      -4.105261     -7.499033      1.698184
  H      -0.730162     -4.295892      2.120010
  H      -1.885911     -4.886185      0.919740
  H      -1.285771     -5.940933      3.685350
  H      -1.520556     -6.835412      2.169111
  C      -1.261581      3.154844      2.105557
  C      -2.675664      3.202375      1.530697
  C      -3.764745      2.876800      2.542867
  O      -3.654406      1.514441      3.030130
  C      -4.245056      0.566140      2.245465
  O      -4.886290      0.808046      1.227832
  N      -4.058246     -0.674613      2.791479
  C      -4.262878     -1.850423      1.981374
  C      -3.003682     -2.611607      1.466696
  C      -3.349290     -3.157249      0.035264
  C      -2.186795     -3.107907     -0.960548
  C      -1.712564     -1.660149     -1.184331
  C      -1.837652     -0.816420      0.103014
  C      -1.764518     -1.694967      1.356370
  C      -9.436728     -1.822955     11.285819
  C      -9.564386     -2.605006      9.978591
  C      -8.211689     -3.093460      9.496142
  O      -8.411162     -3.899200      8.307426
  C      -7.389452     -3.889018      7.400272
  O      -6.324519     -3.303952      7.551377
  N      -7.753831     -4.596246      6.289296
  C      -6.775748     -5.034310      5.311641
  C      -7.020695     -4.587109      3.857936
  C      -8.213432     -5.349351      3.242740
  C      -8.684255     -4.688327      1.946440
  C      -9.328569     -3.316585      2.246338
  C      -8.815305     -2.739689      3.576451
  C      -7.336119     -3.062255      3.792983
  C      -1.939720      3.787107      6.141731
  C      -2.593362      2.418889      6.327156
  C      -1.683560      1.287744      5.880954
  O      -2.365656      0.053562      6.138287
  C      -1.679228     -1.115682      5.755548
  O      -0.773582     -1.052995      4.900520
  N      -2.214174     -2.171988      6.391264
  C      -1.687286     -3.408822      5.867943
  C      -2.233273     -4.717829      6.528109
  C      -2.790943     -4.474720      7.945344
  C      -1.654873     -4.312079      8.956298
  C      -0.876036     -5.633757      9.143670
  C      -1.038738     -6.559504      7.925212
  C      -1.067452     -5.759425      6.619868
  H      -1.126202      3.920193      2.884849
  H      -0.509922      3.335202      1.324141
  H      -1.045534      2.179513      2.563819
  H      -2.775190      2.507514      0.682263
  H      -2.889128      4.209212      1.133677
  H      -4.762428      3.016090      2.105600
  H      -3.667963      3.493626      3.447429
  H      -3.374529     -0.716846      3.542918
  H      -4.884048     -1.521791      1.140293
  H      -4.843317     -2.635742      2.504356
  H      -3.768594     -4.172174      0.112458
  H      -4.161994     -2.540637     -0.378677
  H      -2.498171     -3.562845     -1.913766
  H      -1.343458     -3.711513     -0.594738
  H      -0.666122     -1.672828     -1.526866
  H      -2.300732     -1.193132     -1.989689
  H      -2.793866     -0.270700      0.100653
  H      -1.045983     -0.053794      0.128073
  H      -0.860076     -2.320723      1.303497
  H      -1.652452     -1.097613      2.270953
  H      -8.783379     -0.946171     11.162940
  H      -9.009951     -2.448248     12.084429
  H     -10.417408     -1.465209     11.627810
  H     -10.015787     -1.971936      9.198274
  H     -10.233300     -3.469334     10.117762
  H      -7.721932     -3.721959     10.258182
  H      -7.535930     -2.260826      9.256097
  H      -8.630151     -5.105069      6.360063
  H      -6.704859     -6.135870      5.331859
  H      -5.789715     -4.638193      5.608770
  H      -7.971064     -6.410175      3.097931
  H      -9.039432     -5.332510      3.973600
  H      -9.388960     -5.339878      1.409199
  H      -7.813373     -4.555996      1.284268
  H      -9.107928     -2.616176      1.426141
  H     -10.424770     -3.413216      2.286556
  H      -9.404292     -3.137770      4.417479
  H      -8.957288     -1.648750      3.596452
  H      -6.990098     -2.572492      4.711812
  H      -6.759274     -2.632275      2.963373
  H      -2.613985      4.596734      6.455441
  H      -1.672944      3.961858      5.088793
  H      -1.016070      3.871910      6.734581
  H      -2.859166      2.267512      7.385663
  H      -3.530994      2.362381      5.751084
  H      -0.733791      1.305332      6.445593
  H      -1.439304      1.374117      4.810752
  H      -4.095161     -2.897474      5.964646
  H      -0.582896     -3.407301      5.888169
  H      -1.909999     -3.588577      4.771577
  H      -3.433219     -3.585530      7.931704
  H      -3.430997     -5.327562      8.228913
  H      -0.983801     -3.517513      8.594738
  H      -2.051680     -3.961080      9.920358
  H      -1.229318     -6.159844     10.044380
  H       0.191863     -5.418759      9.306687
  H      -1.967505     -7.141687      8.035394
  H      -0.221067     -7.296454      7.892471
  H      -1.085994     -6.439441      5.754560
  H      -0.116651     -5.209942      6.537872
  N      -4.396077     -2.380587      5.120838
  H      -5.242901     -1.855307      5.345242
  H      -3.578489     -1.764781      5.426568
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.812968574396
  N      -2.768095     -3.729689      2.421556
  C      -1.774328     -4.688467      1.960007
  C      -1.882857     -5.988471      2.741035
  N      -3.278230     -6.209467      3.173954
  C      -4.220518     -6.480965      2.063843
  C      -5.629230     -6.217590      2.561185
  N      -5.713816     -4.891234      3.191237
  Mo     -3.961062     -4.243321      3.975691
  N      -3.306523     -5.180102      5.609114
  C      -3.642220     -6.601733      5.613027
  C      -3.336013     -7.252168      4.245285
  H      -4.710482     -6.741823      5.845179
  H      -3.093437     -7.139526      6.398633
  H      -4.102799     -7.994252      3.985284
  H      -2.369720     -7.775698      4.270573
  H      -6.322205     -6.311295      1.706088
  H      -5.915388     -7.020065      3.270518
  H      -3.977867     -5.789570      1.248258
  H      -4.113157     -7.516284      1.694288
  H      -0.742752     -4.305193      2.069510
  H      -1.913087     -4.904275      0.887115
  H      -1.279123     -5.936851      3.656048
  H      -1.517061     -6.845811      2.147228
  C      -1.255978      3.164672      2.094955
  C      -2.681068      3.218147      1.548349
  C      -3.750599      2.881697      2.577888
  O      -3.631926      1.514262      3.048284
  C      -4.233016      0.574049      2.261965
  O      -4.887020      0.826016      1.254866
  N      -4.037334     -0.671958      2.791292
  C      -4.260263     -1.842080      1.975775
  C      -3.010720     -2.615291      1.455483
  C      -3.368301     -3.154274      0.023664
  C      -2.212616     -3.100665     -0.979720
  C      -1.735459     -1.653051     -1.197856
  C      -1.843073     -0.818305      0.097035
  C      -1.765216     -1.707628      1.342450
  C      -9.497339     -1.766072     11.232379
  C      -9.610242     -2.585253      9.946759
  C      -8.248589     -3.059070      9.475077
  O      -8.434106     -3.896290      8.306032
  C      -7.409979     -3.893555      7.400757
  O      -6.353506     -3.290529      7.540369
  N      -7.761700     -4.632323      6.307090
  C      -6.777996     -5.064606      5.332622
  C      -7.018445     -4.610626      3.879401
  C      -8.211870     -5.367879      3.259512
  C      -8.679892     -4.699676      1.965697
  C      -9.321445     -3.327756      2.271106
  C      -8.810578     -2.759873      3.605841
  C      -7.332139     -3.085157      3.824052
  C      -1.917580      3.792563      6.176832
  C      -2.569508      2.423395      6.361383
  C      -1.667083      1.294579      5.894042
  O      -2.343929      0.059797      6.159241
  C      -1.660557     -1.109209      5.766515
  O      -0.756097     -1.040521      4.909433
  N      -2.194366     -2.165890      6.396196
  C      -1.665682     -3.400882      5.869754
  C      -2.213891     -4.714514      6.518545
  C      -2.783276     -4.476447      7.932084
  C      -1.655602     -4.310734      8.951958
  C      -0.868735     -5.627490      9.140791
  C      -1.018906     -6.553109      7.920686
  C      -1.044975     -5.752832      6.615459
  H      -1.104630      3.922165      2.878874
  H      -0.519884      3.352768      1.300580
  H      -1.031076      2.184541      2.538468
  H      -2.796891      2.532883      0.694240
  H      -2.902016      4.229268      1.166563
  H      -4.756315      3.026384      2.161161
  H      -3.636166      3.489023      3.486757
  H      -3.352727     -0.721854      3.541396
  H      -4.870876     -1.494474      1.134699
  H      -4.861906     -2.611124      2.498658
  H      -3.784476     -4.170573      0.101133
  H      -4.185344     -2.538155     -0.382233
  H      -2.531592     -3.548580     -1.933760
  H      -1.368797     -3.709386     -0.623128
  H      -0.692890     -1.667365     -1.551943
  H      -2.330529     -1.177998     -1.993371
  H      -2.795187     -0.265795      0.107079
  H      -1.045897     -0.061438      0.121709
  H      -0.866229     -2.339567      1.275487
  H      -1.640573     -1.118314      2.260565
  H      -8.862116     -0.879767     11.085099
  H      -9.057197     -2.360902     12.046863
  H     -10.484801     -1.419330     11.566122
  H     -10.075028     -1.982465      9.150447
  H     -10.261619     -3.458788     10.109731
  H      -7.746429     -3.659599     10.251476
  H      -7.589102     -2.219565      9.214600
  H      -8.630212     -5.152708      6.387021
  H      -6.706686     -6.165982      5.349176
  H      -5.795595     -4.665873      5.637273
  H      -7.971806     -6.428517      3.109977
  H      -9.038501     -5.352497      3.989597
  H      -9.385410     -5.347328      1.424816
  H      -7.808046     -4.566223      1.304996
  H      -9.096115     -2.623346      1.455615
  H     -10.418023     -3.421406      2.307374
  H      -9.401393     -3.162803      4.443203
  H      -8.951475     -1.668924      3.632583
  H      -6.990113     -2.602975      4.748624
  H      -6.752351     -2.648858      2.999695
  H      -2.586193      4.600469      6.506736
  H      -1.666100      3.975331      5.121510
  H      -0.985163      3.871609      6.756607
  H      -2.819819      2.264301      7.422575
  H      -3.515951      2.371917      5.799185
  H      -0.707002      1.311704      6.441033
  H      -1.442289      1.385827      4.819968
  H      -4.137674     -2.936595      5.970655
  H      -0.561448     -3.399983      5.901984
  H      -1.878551     -3.561541      4.770098
  H      -3.426831     -3.587984      7.915047
  H      -3.422885     -5.331574      8.209776
  H      -0.987655     -3.510197      8.598186
  H      -2.062059     -3.965785      9.914206
  H      -1.222223     -6.157352     10.039210
  H       0.196843     -5.405090      9.308957
  H      -1.944438     -7.141430      8.025982
  H      -0.196624     -7.285158      7.892179
  H      -1.059750     -6.431867      5.749129
  H      -0.095119     -5.201365      6.536837
  N      -4.386504     -2.405754      5.120861
  H      -5.232611     -1.863988      5.305545
  H      -3.572739     -1.782637      5.423748
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.819708282957
  N      -2.781057     -3.744286      2.395548
  C      -1.792141     -4.703325      1.921992
  C      -1.884753     -5.998298      2.713793
  N      -3.274974     -6.225522      3.161609
  C      -4.229933     -6.502858      2.063758
  C      -5.634617     -6.242283      2.575475
  N      -5.715421     -4.918520      3.212916
  Mo     -3.952388     -4.262318      3.958303
  N      -3.275686     -5.182662      5.590739
  C      -3.613316     -6.604644      5.605737
  C      -3.316432     -7.261935      4.239617
  H      -4.680075     -6.742780      5.845718
  H      -3.059062     -7.139034      6.389727
  H      -4.080641     -8.010912      3.991601
  H      -2.346305     -7.778545      4.258642
  H      -6.332867     -6.332291      1.724335
  H      -5.915073     -7.048190      3.283085
  H      -3.999874     -5.812377      1.243630
  H      -4.124710     -7.538718      1.695098
  H      -0.760215     -4.317157      2.013321
  H      -1.947874     -4.925495      0.852545
  H      -1.274732     -5.932443      3.623952
  H      -1.517330     -6.857652      2.124047
  C      -1.227938      3.151351      2.134877
  C      -2.652054      3.223450      1.587604
  C      -3.723150      2.883849      2.614114
  O      -3.611390      1.511919      3.072596
  C      -4.219045      0.581157      2.280459
  O      -4.874691      0.843998      1.277115
  N      -4.019971     -0.670576      2.793701
  C      -4.260452     -1.833909      1.971417
  C      -3.020936     -2.617438      1.444137
  C      -3.389285     -3.143022      0.009294
  C      -2.240310     -3.077631     -1.001198
  C      -1.762101     -1.628258     -1.205404
  C      -1.853548     -0.809922      0.101359
  C      -1.770553     -1.716424      1.333774
  C      -9.567322     -1.719624     11.180526
  C      -9.662445     -2.573981      9.916616
  C      -8.291068     -3.029832      9.455556
  O      -8.460053     -3.897497      8.306389
  C      -7.433476     -3.900515      7.403791
  O      -6.386571     -3.278183      7.531628
  N      -7.770089     -4.671568      6.328463
  C      -6.780852     -5.096993      5.356831
  C      -7.017738     -4.636835      3.903999
  C      -8.213169     -5.388146      3.280924
  C      -8.678424     -4.713202      1.989413
  C      -9.314883     -3.339832      2.299331
  C      -8.804826     -2.780309      3.637714
  C      -7.327565     -3.110391      3.857194
  C      -1.904991      3.801771      6.163815
  C      -2.548223      2.432023      6.373422
  C      -1.658489      1.303454      5.881836
  O      -2.324730      0.068814      6.170619
  C      -1.644828     -1.099910      5.768782
  O      -0.745435     -1.025801      4.905441
  N      -2.174905     -2.157367      6.394690
  C      -1.644505     -3.390798      5.866004
  C      -2.193326     -4.708254      6.506367
  C      -2.772407     -4.473074      7.916617
  C      -1.651884     -4.301820      8.943500
  C      -0.855864     -5.612705      9.135073
  C      -0.994952     -6.540504      7.915426
  C      -1.020667     -5.742576      6.608800
  H      -1.070486      3.897348      2.928744
  H      -0.489780      3.343479      1.343357
  H      -1.011711      2.163054      2.564664
  H      -2.772875      2.549334      0.725445
  H      -2.864561      4.240923      1.218078
  H      -4.728434      3.038630      2.199810
  H      -3.604881      3.483505      3.527288
  H      -3.335878     -0.729673      3.543746
  H      -4.861854     -1.467920      1.131569
  H      -4.881052     -2.587681      2.493833
  H      -3.800579     -4.161664      0.081716
  H      -4.211793     -2.526893     -0.385349
  H      -2.566077     -3.513465     -1.958537
  H      -1.395283     -3.692285     -0.657536
  H      -0.723518     -1.640604     -1.571040
  H      -2.364546     -1.141692     -1.988278
  H      -2.802241     -0.252129      0.126687
  H      -1.052026     -0.057722      0.130490
  H      -0.876232     -2.352591      1.250264
  H      -1.635540     -1.140013      2.258578
  H      -8.952000     -0.823502     11.010007
  H      -9.113912     -2.283358     12.009729
  H     -10.562163     -1.386449     11.506063
  H     -10.140599     -2.002343      9.105361
  H     -10.294519     -3.457092     10.102391
  H      -7.776228     -3.601295     10.245450
  H      -7.649531     -2.182903      9.175065
  H      -8.630040     -5.204200      6.417579
  H      -6.707956     -6.198062      5.370398
  H      -5.802140     -4.694706      5.667514
  H      -7.976599     -6.448924      3.127191
  H      -9.039889     -5.372782      4.010785
  H      -9.386096     -5.356364      1.446010
  H      -7.805823     -4.580612      1.329508
  H      -9.084214     -2.632703      1.487695
  H     -10.411929     -3.428707      2.332444
  H      -9.397566     -3.186380      4.472141
  H      -8.943020     -1.689160      3.670168
  H      -6.987991     -2.635616      4.786742
  H      -6.744504     -2.670188      3.037057
  H      -2.563999      4.609835      6.512130
  H      -1.687266      3.981464      5.100141
  H      -0.954752      3.883816      6.713432
  H      -2.764451      2.275556      7.442468
  H      -3.512583      2.376217      5.843177
  H      -0.681747      1.325255      6.398398
  H      -1.466948      1.392846      4.800979
  H      -4.180297     -2.975846      5.976022
  H      -0.540488     -3.389641      5.907533
  H      -1.849916     -3.534013      4.764291
  H      -3.417428     -3.585473      7.895526
  H      -3.410719     -5.330341      8.190660
  H      -0.988289     -3.495552      8.594913
  H      -2.066743     -3.961486      9.903811
  H      -1.207671     -6.144824     10.032807
  H       0.207451     -5.381883      9.306129
  H      -1.916811     -7.135084      8.018224
  H      -0.167846     -7.267315      7.891318
  H      -1.032746     -6.422464      5.742959
  H      -0.072126     -5.188876      6.531058
  N      -4.378534     -2.432955      5.120080
  H      -5.222571     -1.875184      5.262429
  H      -3.568241     -1.804093      5.416826
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.825580431773
  N      -2.790154     -3.755226      2.369657
  C      -1.808093     -4.715908      1.883940
  C      -1.884076     -6.004791      2.687437
  N      -3.268871     -6.238186      3.150172
  C      -4.235285     -6.521555      2.064060
  C      -5.635939     -6.263784      2.589532
  N      -5.712840     -4.942615      3.233785
  Mo     -3.941089     -4.276306      3.941242
  N      -3.243430     -5.181011      5.572567
  C      -3.582993     -6.603022      5.598532
  C      -3.294487     -7.267723      4.234720
  H      -4.648448     -6.738769      5.845463
  H      -3.024272     -7.133935      6.381627
  H      -4.055779     -8.023609      3.998547
  H      -2.320592     -7.777317      4.248255
  H      -6.339422     -6.350112      1.742421
  H      -5.910868     -7.072898      3.295573
  H      -4.017213     -5.832075      1.239596
  H      -4.131762     -7.557955      1.696463
  H      -0.775642     -4.327643      1.955403
  H      -1.982245     -4.944790      0.818302
  H      -1.267805     -5.924067      3.592337
  H      -1.514785     -6.866339      2.102192
  C      -1.219986      3.161957      2.076667
  C      -2.664656      3.242599      1.587115
  C      -3.697210      2.888803      2.648501
  O      -3.569895      1.511225      3.083584
  C      -4.196139      0.590369      2.295568
  O      -4.877652      0.864680      1.312652
  N      -3.986274     -0.666508      2.790190
  C      -4.253677     -1.822530      1.964769
  C      -3.029988     -2.623078      1.426278
  C      -3.421351     -3.150505     -0.002253
  C      -2.285677     -3.091993     -1.027842
  C      -1.800266     -1.646131     -1.239619
  C      -1.862247     -0.827544      0.068801
  C      -1.770798     -1.736434      1.298772
  C      -9.648966     -1.675898     11.121559
  C      -9.722669     -2.564240      9.879950
  C      -8.340645     -2.998481      9.429969
  O      -8.489522     -3.896348      8.301390
  C      -7.459851     -3.903560      7.403028
  O      -6.424250     -3.259728      7.518983
  N      -7.777767     -4.707847      6.347014
  C      -6.781387     -5.125454      5.379694
  C      -7.013172     -4.659932      3.926876
  C      -8.210020     -5.405520      3.299856
  C      -8.670932     -4.724787      2.009701
  C      -9.302228     -3.349602      2.322317
  C      -8.794688     -2.797520      3.664550
  C      -7.319047     -3.132581      3.887514
  C      -1.864335      3.811025      6.276746
  C      -2.520248      2.441604      6.445310
  C      -1.635423      1.318159      5.932189
  O      -2.305243      0.081348      6.202200
  C      -1.629788     -1.084552      5.782084
  O      -0.730706     -1.000628      4.917839
  N      -2.157048     -2.146069      6.398077
  C      -1.622614     -3.376243      5.864439
  C      -2.171442     -4.698282      6.494953
  C      -2.760856     -4.467322      7.901826
  C      -1.648146     -4.290937      8.936338
  C      -0.842503     -5.595651      9.129942
  C      -0.969734     -6.524695      7.910108
  C      -0.994745     -5.728230      6.602615
  H      -1.029626      3.896455      2.873592
  H      -0.513680      3.364428      1.259045
  H      -0.988203      2.167372      2.482973
  H      -2.818694      2.581416      0.720273
  H      -2.890174      4.265352      1.240732
  H      -4.716879      3.049930      2.273572
  H      -3.545090      3.475387      3.565337
  H      -3.293852     -0.734252      3.531829
  H      -4.848754     -1.437960      1.128842
  H      -4.892612     -2.558456      2.489997
  H      -3.831970     -4.168767      0.080324
  H      -4.248780     -2.535221     -0.387565
  H      -2.626764     -3.525932     -1.980669
  H      -1.440635     -3.713037     -0.694837
  H      -0.768545     -1.666417     -1.623765
  H      -2.412793     -1.154804     -2.011572
  H      -2.803802     -0.259030      0.108606
  H      -1.052037     -0.084393      0.086933
  H      -0.885518     -2.382664      1.199399
  H      -1.615314     -1.163106      2.222166
  H      -9.055681     -0.769588     10.928436
  H      -9.182389     -2.207116     11.964806
  H     -10.651799     -1.359046     11.438689
  H     -10.214122     -2.025373      9.054333
  H     -10.333312     -3.457358     10.088098
  H      -7.812964     -3.538899     10.233074
  H      -7.719084     -2.143549      9.129500
  H      -8.628441     -5.253416      6.444296
  H      -6.705225     -6.226115      5.390952
  H      -5.807025     -4.718604      5.697082
  H      -7.976674     -6.466525      3.142977
  H      -9.037615     -5.389630      4.028571
  H      -9.380293     -5.363596      1.463430
  H      -7.796780     -4.593808      1.351508
  H      -9.065017     -2.640536      1.514282
  H     -10.399756     -3.433335      2.350938
  H      -9.390604     -3.206073      4.495460
  H      -8.930147     -1.706188      3.701753
  H      -6.982561     -2.664938      4.821910
  H      -6.731330     -2.689692      3.072045
  H      -2.519630      4.615404      6.640254
  H      -1.635215      4.016658      5.220652
  H      -0.918521      3.870465      6.836727
  H      -2.746774      2.260138      7.508316
  H      -3.480574      2.408272      5.905208
  H      -0.657364      1.327876      6.446507
  H      -1.446310      1.425535      4.852877
  H      -4.223362     -3.009570      5.980337
  H      -0.518891     -3.373885      5.915187
  H      -1.820417     -3.501835      4.760377
  H      -3.407328     -3.580623      7.877090
  H      -3.397783     -5.327093      8.171112
  H      -0.989231     -3.478413      8.593776
  H      -2.071857     -3.956271      9.894756
  H      -1.192547     -6.130814     10.026523
  H       0.218315     -5.356090      9.304332
  H      -1.887788     -7.125752      8.009473
  H      -0.137702     -7.246019      7.890250
  H      -1.003391     -6.408483      5.736911
  H      -0.047758     -5.171818      6.526639
  N      -4.369027     -2.456230      5.119475
  H      -5.209225     -1.883011      5.217059
  H      -3.562572     -1.825462      5.412672
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.832227291328
  N      -2.814688     -3.746774      2.345192
  C      -1.829814     -4.698877      1.843347
  C      -1.876963     -5.988748      2.647598
  N      -3.254436     -6.241683      3.123025
  C      -4.232388     -6.530187      2.049690
  C      -5.631626     -6.290553      2.596076
  N      -5.717642     -4.976243      3.254754
  Mo     -3.939235     -4.295311      3.918426
  N      -3.214487     -5.183063      5.544997
  C      -3.542393     -6.607597      5.573026
  C      -3.257764     -7.270348      4.208018
  H      -4.604550     -6.751826      5.825035
  H      -2.974913     -7.134194      6.352790
  H      -4.012691     -8.034727      3.979762
  H      -2.278434     -7.769946      4.212797
  H      -6.341465     -6.375841      1.755012
  H      -5.889875     -7.109249      3.299328
  H      -4.033998     -5.833473      1.225368
  H      -4.123537     -7.563948      1.674997
  H      -0.802421     -4.300441      1.902975
  H      -2.013075     -4.925804      0.780681
  H      -1.254240     -5.896632      3.546959
  H      -1.501179     -6.844301      2.058215
  C      -1.118066      3.090216      2.139684
  C      -2.554577      3.222275      1.640979
  C      -3.601244      2.893305      2.693004
  O      -3.515830      1.512656      3.117402
  C      -4.162030      0.614246      2.320411
  O      -4.833581      0.909727      1.337825
  N      -3.973275     -0.646913      2.797933
  C      -4.268880     -1.791716      1.963698
  C      -3.059418     -2.608221      1.414461
  C      -3.467134     -3.128096     -0.012587
  C      -2.338829     -3.069899     -1.045592
  C      -1.847353     -1.626920     -1.253618
  C      -1.891740     -0.815598      0.058696
  C      -1.796159     -1.730275      1.281494
  C      -9.651962     -1.563629     11.050732
  C      -9.731656     -2.502768      9.844543
  C      -8.359297     -2.954554      9.397067
  O      -8.517118     -3.894554      8.302444
  C      -7.491688     -3.930555      7.402368
  O      -6.461835     -3.277755      7.494659
  N      -7.800552     -4.768997      6.372117
  C      -6.797726     -5.181193      5.411430
  C      -7.019921     -4.711253      3.954953
  C      -8.207618     -5.463338      3.319312
  C      -8.669277     -4.779289      2.032002
  C      -9.311574     -3.411798      2.351140
  C      -8.815479     -2.864141      3.699130
  C      -7.339266     -3.187886      3.926195
  C      -1.925075      3.827033      6.278344
  C      -2.547101      2.447019      6.478831
  C      -1.661405      1.335885      5.945541
  O      -2.305176      0.097950      6.240867
  C      -1.627327     -1.056803      5.803644
  O      -0.736334     -0.956052      4.932336
  N      -2.144054     -2.124308      6.405412
  C      -1.604544     -3.350024      5.866008
  C      -2.154635     -4.686423      6.476852
  C      -2.759989     -4.467842      7.881447
  C      -1.657967     -4.285438      8.926566
  C      -0.838750     -5.582568      9.118752
  C      -0.947514     -6.509067      7.893216
  C      -0.969911     -5.707586      6.587338
  H      -0.907816      3.810362      2.945298
  H      -0.401922      3.276062      1.329031
  H      -0.922552      2.086108      2.536675
  H      -2.724272      2.573784      0.767228
  H      -2.745543      4.253312      1.302778
  H      -4.613217      3.087855      2.315053
  H      -3.436153      3.468176      3.615081
  H      -3.287389     -0.736359      3.540700
  H      -4.854954     -1.385377      1.131540
  H      -4.931181     -2.507345      2.488637
  H      -3.880069     -4.145031      0.070800
  H      -4.295385     -2.508530     -0.389357
  H      -2.689073     -3.496737     -1.997246
  H      -1.494346     -3.696893     -0.722683
  H      -0.819217     -1.650867     -1.647884
  H      -2.463847     -1.128469     -2.016642
  H      -2.829064     -0.241113      0.110311
  H      -1.076876     -0.078359      0.073791
  H      -0.915972     -2.380077      1.169414
  H      -1.630638     -1.164064      2.205370
  H      -9.062952     -0.666485     10.813119
  H      -9.182488     -2.055645     11.914165
  H     -10.649350     -1.235962     11.364532
  H     -10.225476     -2.001096      8.999460
  H     -10.339466     -3.385721     10.096103
  H      -7.829345     -3.460889     10.217948
  H      -7.739499     -2.115548      9.054752
  H      -8.645386     -5.315813      6.477218
  H      -6.711056     -6.281086      5.425726
  H      -5.832761     -4.763641      5.741274
  H      -7.965275     -6.520700      3.156222
  H      -9.037261     -5.458387      4.046079
  H      -9.371161     -5.420146      1.479518
  H      -7.794155     -4.637539      1.377451
  H      -9.075813     -2.696932      1.548975
  H     -10.407429     -3.503671      2.375067
  H      -9.411193     -3.282867      4.524948
  H      -8.959876     -1.774777      3.743783
  H      -7.012772     -2.725482      4.866369
  H      -6.751625     -2.734978      3.116418
  H      -2.580936      4.624132      6.656000
  H      -1.737484      4.029394      5.216108
  H      -0.961501      3.904136      6.804738
  H      -2.731893      2.267349      7.546799
  H      -3.524831      2.389462      5.972302
  H      -0.665626      1.359634      6.423762
  H      -1.512888      1.442527      4.862353
  H      -4.303036     -3.060277      5.994799
  H      -0.501348     -3.344974      5.930741
  H      -1.789632     -3.446349      4.760250
  H      -3.413562     -3.584650      7.857394
  H      -3.391350     -5.336097      8.140691
  H      -1.005908     -3.463188      8.593258
  H      -2.093013     -3.960203      9.883653
  H      -1.188958     -6.126256     10.011424
  H       0.218602     -5.331054      9.301698
  H      -1.860714     -7.120382      7.984398
  H      -0.108390     -7.222316      7.876374
  H      -0.968433     -6.384008      5.716316
  H      -0.026304     -5.142168      6.520671
  N      -4.381629     -2.496392      5.134621
  H      -5.221087     -1.917433      5.196872
  H      -3.580946     -1.855849      5.418585
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.836572063864
  N      -2.827325     -3.755031      2.332479
  C      -1.846075     -4.707538      1.820994
  C      -1.876436     -5.995238      2.628207
  N      -3.248251     -6.259118      3.110865
  C      -4.234639     -6.552318      2.047112
  C      -5.630838     -6.320736      2.604676
  N      -5.719965     -5.010351      3.272893
  Mo     -3.937564     -4.321745      3.902139
  N      -3.203270     -5.188227      5.529920
  C      -3.526906     -6.615471      5.561856
  C      -3.241397     -7.283041      4.198579
  H      -4.589413     -6.761737      5.813130
  H      -2.958651     -7.138096      6.342862
  H      -3.992835     -8.052124      3.975919
  H      -2.261046     -7.777905      4.201722
  H      -6.343521     -6.405323      1.767094
  H      -5.879469     -7.142744      3.304388
  H      -4.046685     -5.855391      1.222810
  H      -4.126942     -7.584744      1.669620
  H      -0.820006     -4.304961      1.871202
  H      -2.037183     -4.936186      0.760073
  H      -1.250600     -5.894825      3.524050
  H      -1.497871     -6.848441      2.037114
  C      -1.097671      3.119580      2.127799
  C      -2.540677      3.249108      1.636018
  C      -3.585716      2.917660      2.693548
  O      -3.495184      1.534848      3.122104
  C      -4.141544      0.634469      2.327695
  O      -4.822201      0.934240      1.349854
  N      -3.950242     -0.632596      2.801024
  C      -4.265507     -1.769723      1.963064
  C      -3.067907     -2.603567      1.410531
  C      -3.490164     -3.103713     -0.021028
  C      -2.370127     -3.038331     -1.064091
  C      -1.868087     -1.594628     -1.255318
  C      -1.891384     -0.800486      0.070060
  C      -1.795822     -1.734067      1.281315
  C      -9.666473     -1.540734     11.008732
  C      -9.750715     -2.516973      9.837745
  C      -8.365585     -2.927890      9.369001
  O      -8.532952     -3.903457      8.308493
  C      -7.522891     -3.941982      7.395882
  O      -6.500565     -3.265341      7.457063
  N      -7.828948     -4.815950      6.393381
  C      -6.821481     -5.227395      5.440462
  C      -7.025565     -4.750697      3.977323
  C      -8.213204     -5.496445      3.330664
  C      -8.664397     -4.803048      2.042282
  C      -9.301928     -3.431316      2.359421
  C      -8.813487     -2.891475      3.713414
  C      -7.339008     -3.224044      3.952785
  C      -1.892104      3.841333      6.263007
  C      -2.494428      2.452792      6.515339
  C      -1.626997      1.347595      5.945809
  O      -2.260302      0.108369      6.288071
  C      -1.598174     -1.047033      5.828712
  O      -0.714690     -0.943139      4.946076
  N      -2.118521     -2.117000      6.417753
  C      -1.586066     -3.344642      5.878506
  C      -2.153453     -4.684064      6.473818
  C      -2.775989     -4.462411      7.868982
  C      -1.683751     -4.278372      8.924015
  C      -0.862462     -5.570779      9.128896
  C      -0.960293     -6.500643      7.909826
  C      -0.971067     -5.706380      6.600522
  H      -0.884251      3.840021      2.930884
  H      -0.384056      3.307255      1.312147
  H      -0.897116      2.112736      2.525832
  H      -2.711688      2.599312      0.764372
  H      -2.735835      4.281661      1.296046
  H      -4.601563      3.109568      2.319160
  H      -3.419292      3.495673      3.612938
  H      -3.263814     -0.729018      3.546550
  H      -4.840278     -1.347491      1.130351
  H      -4.952182     -2.462351      2.488403
  H      -3.909818     -4.119092      0.053961
  H      -4.316458     -2.472900     -0.384023
  H      -2.732255     -3.448852     -2.020256
  H      -1.527134     -3.677162     -0.758510
  H      -0.844287     -1.622541     -1.660104
  H      -2.487626     -1.078600     -2.006348
  H      -2.822446     -0.216338      0.136299
  H      -1.068816     -0.070627      0.089576
  H      -0.922248     -2.390862      1.155436
  H      -1.619063     -1.180124      2.212917
  H      -9.117634     -0.618720     10.728066
  H      -9.144575     -1.991506     11.873834
  H     -10.676500     -1.250085     11.337791
  H     -10.296364     -2.056249      8.990996
  H     -10.320921     -3.421648     10.133061
  H      -7.788843     -3.396363     10.190011
  H      -7.775549     -2.075100      8.981596
  H      -8.670176     -5.371358      6.509474
  H      -6.731289     -6.325697      5.459716
  H      -5.866264     -4.806142      5.787521
  H      -7.973811     -6.554672      3.165220
  H      -9.047533     -5.491599      4.052194
  H      -9.366825     -5.438097      1.482009
  H      -7.782946     -4.663192      1.394887
  H      -9.054339     -2.713894      1.561019
  H     -10.400610     -3.516417      2.373554
  H      -9.418581     -3.310795      4.532989
  H      -8.952386     -1.800984      3.760409
  H      -7.016938     -2.767668      4.897760
  H      -6.741587     -2.770132      3.148915
  H      -2.535993      4.636248      6.666146
  H      -1.759681      4.032571      5.181724
  H      -0.899042      3.937528      6.740595
  H      -2.622977      2.283752      7.603035
  H      -3.500623      2.364450      6.057160
  H      -0.601825      1.387549      6.371645
  H      -1.535952      1.444085      4.845627
  H      -4.371700     -3.113779      6.005408
  H      -0.482178     -3.350677      5.961685
  H      -1.757437     -3.410911      4.773651
  H      -3.429855     -3.578538      7.835966
  H      -3.408835     -5.328172      8.123129
  H      -1.031895     -3.458231      8.594123
  H      -2.126710     -3.951597      9.873786
  H      -1.217027     -6.109769     10.019613
  H       0.192209     -5.318025      9.319284
  H      -1.872940     -7.109815      7.996257
  H      -0.120766     -7.213396      7.904965
  H      -0.963902     -6.383574      5.734027
  H      -0.026426     -5.144513      6.541502
  N      -4.386222     -2.541597      5.151592
  H      -5.226135     -1.955691      5.185650
  H      -3.584947     -1.899033      5.424450
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.838014908836
  N      -2.843242     -3.752604      2.310514
  C      -1.862438     -4.701908      1.784635
  C      -1.868044     -5.990301      2.594926
  N      -3.231473     -6.273058      3.092891
  C      -4.231673     -6.576940      2.042249
  C      -5.625460     -6.361510      2.617840
  N      -5.722971     -5.054120      3.293976
  Mo     -3.933446     -4.346725      3.883625
  N      -3.176093     -5.190508      5.511778
  C      -3.487057     -6.622578      5.548996
  C      -3.203395     -7.293294      4.185001
  H      -4.549023     -6.777177      5.805142
  H      -2.910704     -7.137317      6.329061
  H      -3.949276     -8.071961      3.972342
  H      -2.217398     -7.778038      4.182261
  H      -6.345487     -6.450433      1.786148
  H      -5.855972     -7.187327      3.316730
  H      -4.061220     -5.878454      1.215257
  H      -4.121215     -7.607751      1.662361
  H      -0.835852     -4.290908      1.821483
  H      -2.066180     -4.931069      0.723248
  H      -1.234304     -5.880436      3.484225
  H      -1.486099     -6.839458      1.999683
  C      -1.040788      3.087099      2.179365
  C      -2.470865      3.246807      1.662120
  C      -3.540501      2.935938      2.702071
  O      -3.475535      1.552569      3.137716
  C      -4.122840      0.656440      2.340473
  O      -4.795590      0.964030      1.359073
  N      -3.938623     -0.619414      2.808441
  C      -4.274931     -1.744369      1.963272
  C      -3.091161     -2.588806      1.398233
  C      -3.531344     -3.073186     -0.033940
  C      -2.425692     -2.994645     -1.093578
  C      -1.925435     -1.547663     -1.272831
  C      -1.927761     -0.770069      0.064822
  C      -1.818214     -1.719955      1.264321
  C      -9.713360     -1.440499     10.934105
  C      -9.781783     -2.424208      9.783375
  C      -8.408294     -2.902172      9.351216
  O      -8.574850     -3.884342      8.305727
  C      -7.553935     -3.968467      7.407700
  O      -6.519330     -3.316503      7.469065
  N      -7.853649     -4.859212      6.419407
  C      -6.839060     -5.279490      5.478817
  C      -7.029473     -4.804084      4.009050
  C      -8.212834     -5.555443      3.363523
  C      -8.666665     -4.865423      2.075067
  C      -9.308502     -3.493492      2.387570
  C      -8.823690     -2.948954      3.739352
  C      -7.348131     -3.276962      3.982358
  C      -1.900383      3.843765      6.286813
  C      -2.474036      2.461871      6.526505
  C      -1.592238      1.357212      5.980599
  O      -2.215729      0.128917      6.315868
  C      -1.563992     -1.027773      5.845639
  O      -0.688041     -0.923528      4.951476
  N      -2.088309     -2.101603      6.422102
  C      -1.559641     -3.329420      5.879905
  C      -2.133415     -4.674421      6.460026
  C      -2.765948     -4.460311      7.850349
  C      -1.681872     -4.276463      8.913100
  C      -0.852521     -5.564354      9.115018
  C      -0.937598     -6.490256      7.893376
  C      -0.947362     -5.692181      6.587836
  H      -0.827737      3.800373      2.988749
  H      -0.307941      3.262511      1.376746
  H      -0.869377      2.073305      2.576286
  H      -2.638192      2.599546      0.788314
  H      -2.639726      4.283176      1.318884
  H      -4.547255      3.141560      2.311422
  H      -3.380374      3.515106      3.620931
  H      -3.252218     -0.727210      3.557380
  H      -4.846007     -1.309176      1.136444
  H      -4.976416     -2.414980      2.489007
  H      -3.951100     -4.089114      0.036453
  H      -4.360649     -2.436742     -0.379406
  H      -2.801442     -3.392659     -2.051010
  H      -1.578659     -3.637750     -0.810205
  H      -0.908911     -1.572097     -1.694413
  H      -2.555479     -1.020344     -2.007961
  H      -2.856054     -0.185476      0.150566
  H      -1.104751     -0.040451      0.084584
  H      -0.947279     -2.376937      1.121228
  H      -1.630206     -1.175123      2.201662
  H      -9.134735     -0.565413     10.661778
  H      -9.246865     -1.886246     11.804710
  H     -10.714579     -1.101715     11.233503
  H     -10.276228     -1.965684      8.930498
  H     -10.381925     -3.283278     10.072377
  H      -7.878621     -3.370979     10.179785
  H      -7.781706     -2.101113      8.969024
  H      -8.702141     -5.405676      6.530812
  H      -6.745471     -6.376311      5.507020
  H      -5.896084     -4.852103      5.841242
  H      -7.968670     -6.613467      3.200446
  H      -9.046672     -5.552454      4.084375
  H      -9.366435     -5.503192      1.516228
  H      -7.785271     -4.724645      1.428795
  H      -9.061529     -2.777596      1.588183
  H     -10.407129     -3.580409      2.400828
  H      -9.428474     -3.367456      4.558050
  H      -8.966227     -1.858677      3.783489
  H      -7.028710     -2.818399      4.926591
  H      -6.750261     -2.823657      3.178636
  H      -2.556802      4.640077      6.668085
  H      -1.748012      4.023401      5.224061
  H      -0.938037      3.946019      6.774027
  H      -2.620157      2.304672      7.596723
  H      -3.450577      2.351761      6.057082
  H      -0.589885      1.398048      6.408371
  H      -1.487608      1.442207      4.897381
  H      -4.434997     -3.160758      6.005750
  H      -0.457772     -3.343442      5.975644
  H      -1.719088     -3.367381      4.777847
  H      -3.422678     -3.578767      7.818900
  H      -3.395828     -5.329623      8.095879
  H      -1.034030     -3.448914      8.591437
  H      -2.132576     -3.958198      9.862972
  H      -1.206936     -6.109912     10.001234
  H       0.198176     -5.305195      9.311423
  H      -1.845658     -7.105589      7.974090
  H      -0.093750     -7.197638      7.889162
  H      -0.933134     -6.364953      5.720160
  H      -0.006835     -5.126935      6.535977
  N      -4.393988     -2.586403      5.162391
  H      -5.238493     -2.003339      5.175972
  H      -3.591266     -1.942100      5.420457
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.842601326791
  N      -2.865961     -3.718900      2.287367
  C      -1.880195     -4.652234      1.721504
  C      -1.844789     -5.955074      2.520887
  N      -3.197221     -6.274053      3.048882
  C      -4.217361     -6.592151      2.012001
  C      -5.611662     -6.408824      2.615952
  N      -5.725586     -5.106439      3.310297
  Mo     -3.929725     -4.361081      3.870575
  N      -3.128340     -5.213471      5.485220
  C      -3.404179     -6.653983      5.514197
  C      -3.123466     -7.304663      4.138259
  H      -4.459623     -6.835314      5.781674
  H      -2.805365     -7.161885      6.283418
  H      -3.854479     -8.102393      3.934083
  H      -2.120380     -7.764418      4.116093
  H      -6.343425     -6.499566      1.790813
  H      -5.815632     -7.248940      3.311624
  H      -4.076691     -5.881549      1.182432
  H      -4.092510     -7.618687      1.622853
  H      -0.852496     -4.228498      1.735677
  H      -2.110724     -4.867556      0.657122
  H      -1.193712     -5.840925      3.398086
  H      -1.457824     -6.789874      1.909218
  C      -0.933085      2.922188      2.325954
  C      -2.334491      3.175989      1.789362
  C      -3.429094      2.919219      2.810455
  O      -3.438387      1.535612      3.228555
  C      -4.115966      0.677486      2.418410
  O      -4.771637      1.015660      1.438896
  N      -3.951802     -0.608893      2.858088
  C      -4.313283     -1.711171      1.993435
  C      -3.141151     -2.547075      1.395504
  C      -3.599533     -3.033853     -0.027465
  C      -2.514206     -2.938604     -1.106286
  C      -2.037168     -1.487851     -1.290356
  C      -2.022251     -0.717019      0.050268
  C      -1.879704     -1.670284      1.240114
  C      -9.708242     -1.119930     10.737116
  C      -9.785146     -2.233019      9.652100
  C      -8.420704     -2.767247      9.274056
  O      -8.583723     -3.840705      8.281389
  C      -7.555145     -3.996268      7.399734
  O      -6.519501     -3.341064      7.437131
  N      -7.851137     -4.932593      6.439362
  C      -6.828963     -5.356892      5.504075
  C      -7.028422     -4.883671      4.037749
  C      -8.196987     -5.656041      3.398469
  C      -8.670824     -4.978531      2.115493
  C      -9.336769     -3.622123      2.435425
  C      -8.857283     -3.068645      3.784678
  C      -7.377301     -3.364771      4.018186
  C      -1.988821      3.861881      6.293898
  C      -2.526223      2.467064      6.567028
  C      -1.631650      1.377438      6.010622
  O      -2.227417      0.136084      6.370481
  C      -1.577875     -1.013270      5.888156
  O      -0.705511     -0.896874      4.995380
  N      -2.096417     -2.097225      6.444813
  C      -1.548926     -3.311913      5.878863
  C      -2.099184     -4.678358      6.438813
  C      -2.750347     -4.506089      7.837216
  C      -1.683234     -4.311032      8.919810
  C      -0.821864     -5.585706      9.093216
  C      -0.870540     -6.494708      7.842433
  C      -0.889805     -5.670535      6.550310
  H      -0.689045      3.610797      3.150318
  H      -0.181678      3.059231      1.538151
  H      -0.835674      1.900293      2.707914
  H      -2.527324      2.549349      0.904232
  H      -2.435331      4.219491      1.458801
  H      -4.414754      3.181306      2.410584
  H      -3.249820      3.476684      3.739215
  H      -3.263013     -0.742196      3.590485
  H      -4.893476     -1.259878      1.184572
  H      -5.010441     -2.380924      2.512955
  H      -4.000795     -4.055858      0.049718
  H      -4.443941     -2.410529     -0.356797
  H      -2.901235     -3.337771     -2.056225
  H      -1.654903     -3.571037     -0.842387
  H      -1.030047     -1.498840     -1.734240
  H      -2.687462     -0.966968     -2.008198
  H      -2.952695     -0.143137      0.158271
  H      -1.207492      0.019677      0.058945
  H      -1.006093     -2.318233      1.074554
  H      -1.678547     -1.128588      2.174969
  H      -9.123134     -0.260555     10.390066
  H      -9.245062     -1.493765     11.673086
  H     -10.701025     -0.742555     10.997384
  H     -10.271833     -1.840524      8.737042
  H     -10.393294     -3.074229     10.011048
  H      -7.898736     -3.182837     10.155847
  H      -7.786170     -1.993939      8.842673
  H      -8.700675     -5.475984      6.557472
  H      -6.721342     -6.455146      5.533195
  H      -5.897285     -4.912326      5.871860
  H      -7.932139     -6.708035      3.232741
  H      -9.025375     -5.669562      4.124153
  H      -9.358803     -5.629720      1.562086
  H      -7.798484     -4.820360      1.464016
  H      -9.109410     -2.903119      1.637214
  H     -10.429204     -3.730965      2.455590
  H      -9.447301     -3.499655      4.604966
  H      -9.022711     -1.982400      3.832804
  H      -7.064849     -2.901970      4.961895
  H      -6.794049     -2.899715      3.213623
  H      -2.655657      4.640093      6.686159
  H      -1.874029      4.040869      5.221889
  H      -1.003067      3.994918      6.753912
  H      -2.638924      2.314302      7.643450
  H      -3.519021      2.326401      6.122915
  H      -0.610610      1.438898      6.412091
  H      -1.557622      1.462509      4.926571
  H      -4.488303     -3.206419      6.026702
  H      -0.452401     -3.310962      5.978664
  H      -1.701147     -3.330828      4.769670
  H      -3.429473     -3.641570      7.825492
  H      -3.362875     -5.404144      8.057883
  H      -1.049768     -3.448585      8.624682
  H      -2.157864     -4.027183      9.882379
  H      -1.172646     -6.165742      9.968434
  H       0.222106     -5.297290      9.304447
  H      -1.766922     -7.141101      7.903874
  H      -0.007999     -7.180249      7.826081
  H      -0.854168     -6.331169      5.665277
  H       0.038057     -5.079275      6.512555
  N      -4.421092     -2.630021      5.189954
  H      -5.273712     -2.065912      5.185298
  H      -3.626524     -1.980039      5.453784
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.843703643008
  N      -2.862480     -3.726499      2.288975
  C      -1.891470     -4.675607      1.730123
  C      -1.872054     -5.969909      2.538507
  N      -3.228088     -6.271139      3.067384
  C      -4.247307     -6.590945      2.030745
  C      -5.638357     -6.387819      2.624310
  N      -5.735410     -5.078703      3.310642
  Mo     -3.940148     -4.335696      3.870709
  N      -3.153552     -5.179731      5.495230
  C      -3.445748     -6.621516      5.536661
  C      -3.166632     -7.288527      4.167925
  H      -4.503150     -6.788103      5.800884
  H      -2.856638     -7.130332      6.310997
  H      -3.901789     -8.080953      3.968420
  H      -2.170110     -7.754497      4.152989
  H      -6.364369     -6.474671      1.796699
  H      -5.858544     -7.221165      3.321120
  H      -4.095689     -5.890566      1.197641
  H      -4.130938     -7.621838      1.651070
  H      -0.865339     -4.265195      1.740452
  H      -2.123971     -4.899033      0.672611
  H      -1.223962     -5.853049      3.417092
  H      -1.490461     -6.812846      1.935072
  C      -0.937275      2.965713      2.222504
  C      -2.352266      3.202667      1.705230
  C      -3.430202      2.937007      2.742201
  O      -3.415284      1.557630      3.174233
  C      -4.086291      0.688653      2.372458
  O      -4.754929      1.012221      1.396715
  N      -3.917450     -0.584631      2.823882
  C      -4.282444     -1.700045      1.972165
  C      -3.113895     -2.563615      1.388477
  C      -3.571030     -3.069382     -0.025713
  C      -2.478983     -3.004068     -1.095847
  C      -1.978814     -1.565365     -1.301753
  C      -1.955182     -0.774995      0.021836
  C      -1.833102     -1.712473      1.222312
  C      -9.701633     -1.441788     10.908080
  C      -9.804686     -2.458429      9.785388
  C      -8.431775     -2.903834      9.324197
  O      -8.601302     -3.906910      8.298039
  C      -7.582584     -3.991169      7.398629
  O      -6.545039     -3.346544      7.454673
  N      -7.874143     -4.899708      6.427431
  C      -6.851870     -5.312097      5.482669
  C      -7.040408     -4.832384      4.018745
  C      -8.216417     -5.587489      3.364028
  C      -8.666162     -4.903967      2.071571
  C      -9.316360     -3.538323      2.381471
  C      -8.843518     -2.992274      3.739150
  C      -7.368592     -3.308691      3.992263
  C      -1.912805      3.928136      6.249397
  C      -2.465730      2.521237      6.592371
  C      -1.606610      1.411302      6.004234
  O      -2.207481      0.157425      6.411625
  C      -1.581438     -0.998995      5.908205
  O      -0.700783     -0.886180      5.024370
  N      -2.115943     -2.080865      6.460567
  C      -1.567530     -3.296736      5.892885
  C      -2.128493     -4.651518      6.456706
  C      -2.778353     -4.455422      7.846047
  C      -1.709180     -4.259858      8.923586
  C      -0.862076     -5.535990      9.126641
  C      -0.923091     -6.460281      7.897891
  C      -0.930311     -5.657130      6.593210
  H      -0.691293      3.655264      3.045935
  H      -0.198589      3.114944      1.425139
  H      -0.819630      1.943754      2.600282
  H      -2.550993      2.571511      0.824372
  H      -2.469895      4.244752      1.372545
  H      -4.425382      3.180706      2.350806
  H      -3.248853      3.505398      3.664373
  H      -3.230434     -0.712280      3.556771
  H      -4.849760     -1.245803      1.150824
  H      -4.997567     -2.362076      2.499136
  H      -3.981010     -4.086132      0.065763
  H      -4.408732     -2.445396     -0.369991
  H      -2.867211     -3.412134     -2.038596
  H      -1.628920     -3.644332     -0.816792
  H      -0.968620     -1.597529     -1.740771
  H      -2.618858     -1.047137     -2.028821
  H      -2.877549     -0.182328      0.118426
  H      -1.125441     -0.052829      0.022133
  H      -0.969567     -2.376498      1.066935
  H      -1.623378     -1.163527      2.144897
  H      -9.145772     -0.547583     10.579360
  H      -9.181613     -1.856171     11.780131
  H     -10.698933     -1.123693     11.237252
  H     -10.345741     -2.029820      8.933032
  H     -10.381788     -3.336547     10.122309
  H      -7.860492     -3.348186     10.150730
  H      -7.832295     -2.079585      8.906702
  H      -8.719052     -5.442247      6.542223
  H      -6.753665     -6.411356      5.499564
  H      -5.913536     -4.874506      5.858338
  H      -7.963875     -6.643276      3.202760
  H      -9.055739     -5.590151      4.080526
  H      -9.359569     -5.546597      1.509535
  H      -7.782397     -4.757674      1.429275
  H      -9.067643     -2.821266      1.584016
  H     -10.413290     -3.632120      2.386834
  H      -9.450850     -3.416704      4.554583
  H      -8.993712     -1.903463      3.784030
  H      -7.060119     -2.848891      4.939443
  H      -6.768073     -2.851375      3.193070
  H      -2.553607      4.717354      6.667520
  H      -1.853602      4.088027      5.141180
  H      -0.877412      4.079909      6.662593
  H      -2.524299      2.385741      7.703567
  H      -3.505636      2.376904      6.196995
  H      -0.547023      1.486250      6.368218
  H      -1.582549      1.481042      4.891018
  H      -4.509830     -3.178393      6.026839
  H      -0.468759     -3.301258      6.003324
  H      -1.713772     -3.319116      4.778635
  H      -3.442978     -3.582531      7.814833
  H      -3.401061     -5.336797      8.080500
  H      -1.070780     -3.419436      8.612896
  H      -2.176435     -3.952701      9.871375
  H      -1.216243     -6.091795     10.009585
  H       0.184902     -5.259936      9.332540
  H      -1.825908     -7.090304      7.967820
  H      -0.069018     -7.156396      7.898570
  H      -0.901014     -6.329219      5.719683
  H       0.007293     -5.080526      6.550895
  N      -4.424821     -2.594373      5.180714
  H      -5.270206     -2.008691      5.133097
  H      -3.629110     -1.954172      5.457427
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.842887780555
  N      -2.856270     -3.759948      2.282978
  C      -1.897954     -4.722195      1.738664
  C      -1.889752     -6.004768      2.556053
  N      -3.243787     -6.292564      3.081819
  C      -4.257230     -6.615077      2.049758
  C      -5.642645     -6.399910      2.636351
  N      -5.730851     -5.089038      3.311157
  Mo     -3.937823     -4.346911      3.862610
  N      -3.159826     -5.174308      5.493191
  C      -3.469118     -6.612311      5.546477
  C      -3.191886     -7.295126      4.188324
  H      -4.528504     -6.764327      5.808730
  H      -2.888332     -7.120503      6.325281
  H      -3.929617     -8.083211      3.992394
  H      -2.201840     -7.765079      4.181249
  H      -6.364418     -6.487731      1.809356
  H      -5.870917     -7.225711      3.336169
  H      -4.097325     -5.925873      1.214307
  H      -4.145988     -7.649784      1.680899
  H      -0.874349     -4.321791      1.746471
  H      -2.129198     -4.957414      0.689974
  H      -1.245938     -5.884151      3.436283
  H      -1.510700     -6.855055      1.961512
  C      -1.064689      3.091445      2.175907
  C      -2.493383      3.273851      1.656331
  C      -3.567055      2.951613      2.689961
  O      -3.489228      1.569331      3.132148
  C      -4.115589      0.667428      2.329512
  O      -4.799912      0.966937      1.353795
  N      -3.916628     -0.602207      2.792135
  C      -4.263185     -1.726498      1.947623
  C      -3.094540     -2.595562      1.377134
  C      -3.554228     -3.088908     -0.043316
  C      -2.462309     -3.014697     -1.114284
  C      -1.953080     -1.572385     -1.304545
  C      -1.923894     -0.794991      0.029093
  C      -1.808627     -1.747656      1.221751
  C      -9.670457     -1.443330     10.888280
  C      -9.788059     -2.493244      9.789202
  C      -8.400779     -2.879654      9.302320
  O      -8.572095     -3.909305      8.296606
  C      -7.567237     -3.968804      7.384060
  O      -6.542403     -3.285535      7.418445
  N      -7.862709     -4.893956      6.428465
  C      -6.849874     -5.303181      5.475616
  C      -7.035876     -4.826023      4.010284
  C      -8.220757     -5.572735      3.355358
  C      -8.660761     -4.889251      2.056583
  C      -9.297111     -3.513609      2.355618
  C      -8.821864     -2.966134      3.712359
  C      -7.349592     -3.298726      3.972986
  C      -1.790374      3.857211      6.393976
  C      -2.389694      2.490473      6.660469
  C      -1.541690      1.360061      6.095801
  O      -2.181063      0.143205      6.433414
  C      -1.572725     -1.009306      5.902775
  O      -0.687566     -0.891938      5.022557
  N      -2.114614     -2.092110      6.452261
  C      -1.567092     -3.306172      5.885470
  C      -2.137046     -4.647263      6.457338
  C      -2.782215     -4.423949      7.835959
  C      -1.707221     -4.226136      8.902164
  C      -0.871156     -5.501432      9.132762
  C      -0.946992     -6.442536      7.930851
  C      -0.949262     -5.663346      6.614957
  H      -0.856485      3.775638      3.014375
  H      -0.325741      3.290516      1.383150
  H      -0.899418      2.060023      2.534517
  H      -2.659889      2.642667      0.769135
  H      -2.657108      4.319043      1.331956
  H      -4.574788      3.147797      2.293779
  H      -3.417641      3.532612      3.609418
  H      -3.227067     -0.709712      3.539713
  H      -4.823176     -1.275899      1.116669
  H      -4.984593     -2.384494      2.476030
  H      -3.967820     -4.106140      0.038501
  H      -4.391237     -2.458099     -0.381810
  H      -2.853739     -3.411047     -2.064189
  H      -1.614394     -3.664439     -0.841863
  H      -0.943386     -1.605219     -1.744844
  H      -2.592580     -1.040836     -2.027597
  H      -2.844108     -0.197405      0.129946
  H      -1.089848     -0.074913      0.042033
  H      -0.948175     -2.414685      1.064833
  H      -1.599222     -1.206828      2.151610
  H      -9.158716     -0.510130     10.514881
  H      -9.086431     -1.825918     11.760335
  H     -10.679173     -1.168911     11.243185
  H     -10.391690     -2.100265      8.933999
  H     -10.321702     -3.408937     10.170193
  H      -7.777812     -3.294295     10.130467
  H      -7.840825     -2.017084      8.850981
  H      -8.702100     -5.445340      6.556510
  H      -6.757864     -6.400725      5.494010
  H      -5.908426     -4.871873      5.849069
  H      -7.978794     -6.632220      3.200888
  H      -9.063159     -5.563419      4.069503
  H      -9.361328     -5.527442      1.494996
  H      -7.772429     -4.755987      1.415342
  H      -9.036503     -2.802282      1.553886
  H     -10.397956     -3.594287      2.356765
  H      -9.437796     -3.379592      4.529162
  H      -8.960048     -1.875189      3.749752
  H      -7.038068     -2.836859      4.918630
  H      -6.740087     -2.852201      3.171802
  H      -2.422387      4.669400      6.790698
  H      -1.654909      4.021758      5.319679
  H      -0.809998      3.951650      6.854433
  H      -2.518103      2.347588      7.740183
  H      -3.384075      2.398594      6.218192
  H      -0.530056      1.383744      6.504596
  H      -1.451134      1.436533      5.007060
  H      -4.510253     -3.179306      6.005602
  H      -0.465197     -3.314732      5.999742
  H      -1.709656     -3.332879      4.774321
  H      -3.435526     -3.543342      7.785866
  H      -3.411876     -5.286241      8.087374
  H      -1.067276     -3.408399      8.573618
  H      -2.163251     -3.896792      9.835330
  H      -1.222943     -6.030051     10.023735
  H       0.177513     -5.236501      9.327007
  H      -1.851398     -7.057749      8.014489
  H      -0.099619     -7.146087      7.945608
  H      -0.927336     -6.344956      5.755485
  H      -0.005217     -5.100911      6.565785
  N      -4.416132     -2.593170      5.153611
  H      -5.253191     -1.994045      5.082330
  H      -3.617134     -1.958719      5.431285
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.845064143425
  N      -2.860674     -3.757686      2.263135
  C      -1.901160     -4.714625      1.692954
  C      -1.860986     -6.005486      2.504200
  N      -3.202650     -6.316273      3.054995
  C      -4.229779     -6.656238      2.038370
  C      -5.613882     -6.461982      2.648522
  N      -5.715669     -5.152727      3.328854
  Mo     -3.920660     -4.376895      3.856873
  N      -3.106534     -5.210478      5.474318
  C      -3.385774     -6.654126      5.524009
  C      -3.112603     -7.323888      4.158400
  H      -4.440256     -6.828135      5.798918
  H      -2.783910     -7.153049      6.294260
  H      -3.838171     -8.128140      3.970907
  H      -2.109242     -7.773453      4.135707
  H      -6.346945     -6.556516      1.829112
  H      -5.819352     -7.292775      3.350442
  H      -4.093413     -5.964034      1.198012
  H      -4.107563     -7.689318      1.668772
  H      -0.873358     -4.305502      1.681026
  H      -2.154465     -4.944718      0.643335
  H      -1.202154     -5.881222      3.373230
  H      -1.481467     -6.847282      1.897956
  C      -1.033604      3.047834      2.263277
  C      -2.459222      3.266234      1.747702
  C      -3.537216      2.950516      2.782354
  O      -3.479538      1.558504      3.206710
  C      -4.121175      0.672210      2.397265
  O      -4.813724      0.996265      1.431375
  N      -3.916313     -0.618022      2.836684
  C      -4.282312     -1.720043      1.975657
  C      -3.129415     -2.575531      1.372236
  C      -3.623727     -3.044345     -0.049409
  C      -2.562476     -2.941631     -1.153229
  C      -2.069751     -1.488824     -1.324919
  C      -2.010046     -0.738076      0.030461
  C      -1.856829     -1.714719      1.204633
  C      -9.751644     -1.132709     10.702758
  C      -9.822348     -2.221190      9.617990
  C      -8.456607     -2.756437      9.246599
  O      -8.609104     -3.818645      8.253413
  C      -7.565695     -3.982173      7.391167
  O      -6.526555     -3.323133      7.442143
  N      -7.850783     -4.932918      6.443098
  C      -6.830848     -5.366046      5.511232
  C      -7.020629     -4.899811      4.041253
  C      -8.204545     -5.658323      3.405195
  C      -8.660106     -4.988051      2.108468
  C      -9.301255     -3.611542      2.402364
  C      -8.818950     -3.050768      3.747670
  C      -7.343857     -3.373402      3.998125
  C      -1.826386      3.827995      6.432625
  C      -2.395204      2.459014      6.703398
  C      -1.538402      1.362396      6.111408
  O      -2.157403      0.139969      6.465717
  C      -1.553841     -1.006654      5.923738
  O      -0.673419     -0.882266      5.038374
  N      -2.092240     -2.098379      6.457701
  C      -1.538483     -3.304592      5.880045
  C      -2.091308     -4.666084      6.438893
  C      -2.754145     -4.484611      7.827133
  C      -1.694824     -4.276958      8.913673
  C      -0.828199     -5.541554      9.112549
  C      -0.869880     -6.463997      7.879004
  C      -0.882387     -5.658154      6.576708
  H      -0.812158      3.716089      3.110087
  H      -0.290049      3.241392      1.470772
  H      -0.890296      2.007356      2.610464
  H      -2.637651      2.650379      0.852561
  H      -2.604012      4.319113      1.436502
  H      -4.543256      3.169882      2.393040
  H      -3.374024      3.515392      3.708786
  H      -3.215211     -0.740529      3.571404
  H      -4.853719     -1.257384      1.164963
  H      -4.993942     -2.374994      2.498263
  H      -4.028236     -4.066373      0.024891
  H      -4.474031     -2.411919     -0.353224
  H      -2.978573     -3.320707     -2.104282
  H      -1.703330     -3.592207     -0.920296
  H      -1.074630     -1.505670     -1.795957
  H      -2.735581     -0.944873     -2.018643
  H      -2.930778     -0.150444      0.166519
  H      -1.183086     -0.011581      0.040212
  H      -0.995250     -2.373720      1.017521
  H      -1.630564     -1.184974      2.146028
  H      -9.159621     -0.288447     10.371498
  H      -9.301491     -1.517459     11.619890
  H     -10.744794     -0.749658     10.963789
  H     -10.295261     -1.820798      8.715507
  H     -10.437983     -3.048362      9.962580
  H      -7.945524     -3.177316     10.121925
  H      -7.817889     -1.983594      8.828283
  H      -8.705494     -5.470330      6.559788
  H      -6.736382     -6.461470      5.545062
  H      -5.900225     -4.927492      5.885531
  H      -7.958137     -6.718091      3.257383
  H      -9.037996     -5.647363      4.125759
  H      -9.360638     -5.633829      1.561032
  H      -7.780157     -4.856603      1.458974
  H      -9.052174     -2.906312      1.594807
  H     -10.399524     -3.696774      2.414687
  H      -9.423885     -3.460451      4.569953
  H      -8.963964     -1.960343      3.778720
  H      -7.029059     -2.903580      4.938368
  H      -6.743247     -2.929998      3.190632
  H      -2.467124      4.615724      6.852221
  H      -1.719894      4.011615      5.365868
  H      -0.841922      3.930379      6.870973
  H      -2.492135      2.302853      7.777867
  H      -3.395943      2.346662      6.284149
  H      -0.514123      1.395211      6.491980
  H      -1.479160      1.456440      5.025923
  H      -4.526466     -3.220817      6.012016
  H      -0.440281     -3.302432      5.992281
  H      -1.677792     -3.317868      4.771639
  H      -3.432780     -3.619321      7.799112
  H      -3.365988     -5.377088      8.052707
  H      -1.066117     -3.420900      8.612447
  H      -2.175415     -3.983568      9.863215
  H      -1.177225     -6.107013      9.992481
  H       0.213531     -5.248514      9.321747
  H      -1.763076     -7.108025      7.944293
  H      -0.005976     -7.147554      7.879560
  H      -0.842263     -6.326642      5.702752
  H       0.047326     -5.071546      6.538292
  N      -4.419685     -2.641923      5.172906
  H      -5.259499     -2.067127      5.102646
  H      -3.620483     -2.002107      5.445535
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.846287084380
  N      -2.878910     -3.727778      2.259790
  C      -1.919913     -4.681809      1.679526
  C      -1.872348     -5.971694      2.498132
  N      -3.216686     -6.285335      3.053366
  C      -4.246515     -6.628706      2.033781
  C      -5.633493     -6.437685      2.644688
  N      -5.733997     -5.127107      3.329290
  Mo     -3.939593     -4.340392      3.856496
  N      -3.121249     -5.174071      5.475657
  C      -3.399603     -6.621011      5.529094
  C      -3.123592     -7.292394      4.162336
  H      -4.454538     -6.794870      5.803158
  H      -2.798258     -7.119291      6.301261
  H      -3.846113     -8.101401      3.977253
  H      -2.116454     -7.737882      4.139482
  H      -6.367857     -6.530105      1.823345
  H      -5.840860     -7.271981      3.344529
  H      -4.114386     -5.932480      1.191981
  H      -4.120463     -7.661309      1.661671
  H      -0.890146     -4.267495      1.656327
  H      -2.185566     -4.914216      0.627599
  H      -1.210921     -5.840208      3.365705
  H      -1.491103     -6.814693      1.893894
  C      -0.823084      2.833514      2.317627
  C      -2.217560      3.153311      1.798330
  C      -3.309700      2.921308      2.824103
  O      -3.347119      1.539534      3.236477
  C      -4.042092      0.704260      2.418733
  O      -4.707527      1.060643      1.453252
  N      -3.885666     -0.582361      2.836754
  C      -4.287298     -1.680512      1.976437
  C      -3.141200     -2.556314      1.369363
  C      -3.632200     -3.054477     -0.037903
  C      -2.569828     -2.975632     -1.137244
  C      -2.077023     -1.534698     -1.340691
  C      -2.012427     -0.760082     -0.007379
  C      -1.861207     -1.711618      1.180402
  C      -9.740385     -1.400976     10.867612
  C      -9.845473     -2.442842      9.764836
  C      -8.467135     -2.874577      9.295058
  O      -8.631657     -3.883195      8.274253
  C      -7.604295     -3.993821      7.386354
  O      -6.564095     -3.352442      7.439871
  N      -7.887057     -4.926052      6.431717
  C      -6.857914     -5.347900      5.498041
  C      -7.041352     -4.871195      4.033172
  C      -8.221052     -5.624551      3.385295
  C      -8.669244     -4.949606      2.089361
  C      -9.311490     -3.576517      2.389269
  C      -8.836107     -3.023944      3.742078
  C      -7.363214     -3.345237      3.998518
  C      -1.958475      3.988341      6.226053
  C      -2.492165      2.584713      6.563813
  C      -1.610228      1.460660      6.033124
  O      -2.191617      0.199480      6.439918
  C      -1.576807     -0.965649      5.935338
  O      -0.683756     -0.857996      5.062827
  N      -2.128510     -2.053202      6.466484
  C      -1.566691     -3.261472      5.891674
  C      -2.111940     -4.630889      6.444118
  C      -2.778599     -4.460493      7.833781
  C      -1.725218     -4.245472      8.925267
  C      -0.847768     -5.504081      9.121631
  C      -0.880975     -6.424435      7.883422
  C      -0.896663     -5.616405      6.581621
  H      -0.552857      3.482235      3.164638
  H      -0.073348      2.972860      1.531808
  H      -0.758463      1.800024      2.661936
  H      -2.443618      2.552188      0.903101
  H      -2.279470      4.203297      1.488482
  H      -4.290236      3.203525      2.428521
  H      -3.114520      3.472747      3.754511
  H      -3.195310     -0.736458      3.551776
  H      -4.853543     -1.208539      1.167367
  H      -5.010094     -2.329388      2.505226
  H      -4.030050     -4.075391      0.058021
  H      -4.484274     -2.436272     -0.355890
  H      -2.983743     -3.373021     -2.074379
  H      -1.712688     -3.618295     -0.890025
  H      -1.081915     -1.561499     -1.812124
  H      -2.740463     -1.008343     -2.040532
  H      -2.928845     -0.165267      0.121616
  H      -1.181174     -0.042230     -0.021663
  H      -1.004475     -2.377845      0.996406
  H      -1.625688     -1.171787      2.105701
  H      -9.204881     -0.502215     10.520044
  H      -9.194771     -1.793678     11.737756
  H     -10.742938     -1.097574     11.203790
  H     -10.404405     -2.033611      8.911871
  H     -10.407727     -3.320986     10.121871
  H      -7.881778     -3.312155     10.111977
  H      -7.882440     -2.046281      8.877450
  H      -8.737818     -5.467558      6.548791
  H      -6.764012     -6.446933      5.515759
  H      -5.926805     -4.908872      5.882404
  H      -7.973296     -6.683326      3.233087
  H      -9.058465     -5.618096      4.101750
  H      -9.366977     -5.593071      1.535928
  H      -7.787230     -4.813821      1.444505
  H      -9.059256     -2.866645      1.587996
  H     -10.407700     -3.663558      2.395316
  H      -9.444218     -3.440750      4.558657
  H      -8.981938     -1.933893      3.780004
  H      -7.055102     -2.880903      4.943765
  H      -6.759310     -2.896183      3.198349
  H      -2.618136      4.782515      6.600061
  H      -1.860994      4.131148      5.138988
  H      -0.954894      4.150385      6.672643
  H      -2.585731      2.469284      7.656017
  H      -3.503586      2.441187      6.141161
  H      -0.573912      1.545502      6.428140
  H      -1.552417      1.514427      4.936695
  H      -4.574923     -3.192125      6.017140
  H      -0.471133     -3.254006      6.010477
  H      -1.701302     -3.276581      4.777116
  H      -3.462165     -3.601105      7.807580
  H      -3.383803     -5.362332      8.054324
  H      -1.102156     -3.379955      8.627884
  H      -2.212969     -3.957066      9.876545
  H      -1.193416     -6.077974     10.001394
  H       0.191814     -5.202876      9.334105
  H      -1.773615     -7.073496      7.945140
  H      -0.013720     -7.104138      7.884234
  H      -0.852413     -6.287121      5.706172
  H       0.029575     -5.023760      6.541024
  N      -4.451332     -2.611709      5.178631
  H      -5.290083     -2.034293      5.077860
  H      -3.655845     -1.972358      5.465907
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.847700503286
  N      -2.876696     -3.761514      2.249601
  C      -1.933915     -4.724216      1.670530
  C      -1.886761     -6.004004      2.497272
  N      -3.225655     -6.311370      3.058483
  C      -4.255915     -6.656861      2.049090
  C      -5.634741     -6.459011      2.663990
  N      -5.724627     -5.149620      3.340874
  Mo     -3.929522     -4.363057      3.846646
  N      -3.106493     -5.181205      5.466179
  C      -3.402073     -6.622403      5.529650
  C      -3.131517     -7.305923      4.171842
  H      -4.457829     -6.782464      5.805045
  H      -2.805568     -7.121491      6.303492
  H      -3.853974     -8.114441      3.993679
  H      -2.127020     -7.751063      4.151512
  H      -6.371615     -6.550795      1.847106
  H      -5.843435     -7.289361      3.367859
  H      -4.124177     -5.968812      1.203047
  H      -4.134395     -7.692768      1.685361
  H      -0.906592     -4.318802      1.633393
  H      -2.210288     -4.964834      0.627430
  H      -1.223075     -5.867829      3.361543
  H      -1.508682     -6.851338      1.897608
  C      -1.014222      3.009929      2.261963
  C      -2.432889      3.255441      1.748431
  C      -3.516082      2.945531      2.773225
  O      -3.464736      1.557190      3.195177
  C      -4.104623      0.678589      2.377282
  O      -4.793871      1.001109      1.414413
  N      -3.898535     -0.603998      2.804537
  C      -4.275645     -1.713526      1.953028
  C      -3.127609     -2.590867      1.358076
  C      -3.615383     -3.084871     -0.052041
  C      -2.552674     -2.991886     -1.150125
  C      -2.060246     -1.547127     -1.343232
  C      -1.993596     -0.783090     -0.004194
  C      -1.846084     -1.745896      1.176893
  C      -9.754693     -1.219404     10.727214
  C      -9.845364     -2.323096      9.656962
  C      -8.473771     -2.810190      9.248949
  O      -8.626569     -3.871143      8.260283
  C      -7.587984     -4.008348      7.389932
  O      -6.552551     -3.356196      7.438909
  N      -7.866708     -4.947272      6.445348
  C      -6.844021     -5.363415      5.502677
  C      -7.029126     -4.887360      4.038181
  C      -8.208341     -5.641567      3.386567
  C      -8.651463     -4.969092      2.085983
  C      -9.292445     -3.595329      2.380185
  C      -8.822673     -3.040764      3.735762
  C      -7.351006     -3.362912      3.999382
  C      -1.782976      3.887837      6.480579
  C      -2.356233      2.500675      6.808144
  C      -1.538533      1.397320      6.153187
  O      -2.149300      0.156381      6.529484
  C      -1.568447     -0.985002      5.947427
  O      -0.685369     -0.850401      5.069688
  N      -2.113724     -2.081901      6.462674
  C      -1.549275     -3.281593      5.874162
  C      -2.096478     -4.640158      6.431712
  C      -2.747960     -4.443044      7.813387
  C      -1.681757     -4.226577      8.883356
  C      -0.812841     -5.484952      9.099480
  C      -0.870143     -6.422815      7.890312
  C      -0.890748     -5.637116      6.578876
  H      -0.788840      3.653215      3.126796
  H      -0.268689      3.218958      1.479763
  H      -0.881296      1.964149      2.579119
  H      -2.622025      2.652581      0.845704
  H      -2.557549      4.310965      1.451004
  H      -4.516578      3.162721      2.375496
  H      -3.360683      3.513593      3.700418
  H      -3.197895     -0.727271      3.532782
  H      -4.836323     -1.250989      1.132901
  H      -4.999373     -2.357399      2.484760
  H      -4.006265     -4.109894      0.038173
  H      -4.471940     -2.470413     -0.366669
  H      -2.964805     -3.382905     -2.091914
  H      -1.695249     -3.636719     -0.906022
  H      -1.066396     -1.569230     -1.816589
  H      -2.724701     -1.015156     -2.039433
  H      -2.908299     -0.187278      0.128578
  H      -1.160852     -0.065313     -0.010228
  H      -0.991143     -2.411058      0.990205
  H      -1.612655     -1.214140      2.106307
  H      -9.191387     -0.348665     10.351632
  H      -9.251390     -1.580939     11.642329
  H     -10.748585     -0.866051     11.018726
  H     -10.370338     -1.946330      8.759294
  H     -10.429493     -3.179495     10.040692
  H      -7.922922     -3.216367     10.116201
  H      -7.866886     -2.006758      8.807191
  H      -8.716947     -5.477376      6.560016
  H      -6.750766     -6.462435      5.520587
  H      -5.908943     -4.925441      5.883128
  H      -7.960421     -6.700329      3.237275
  H      -9.049477     -5.633314      4.100925
  H      -9.349186     -5.613316      1.530619
  H      -7.766382     -4.835812      1.442551
  H      -9.033961     -2.887036      1.577527
  H     -10.390396     -3.680344      2.380261
  H      -9.436080     -3.455643      4.552079
  H      -8.967507     -1.950850      3.770857
  H      -7.046567     -2.897621      4.945294
  H      -6.742995     -2.915835      3.199466
  H      -2.393981      4.674643      6.946476
  H      -1.751830      4.068755      5.376033
  H      -0.732603      4.008144      6.853335
  H      -2.383724      2.343253      7.915751
  H      -3.413616      2.399814      6.456654
  H      -0.473680      1.436659      6.484518
  H      -1.534163      1.497249      5.045648
  H      -4.569653     -3.214760      6.005388
  H      -0.451402     -3.274899      5.990475
  H      -1.685358     -3.294920      4.763038
  H      -3.418754     -3.575606      7.772951
  H      -3.357866     -5.325024      8.055805
  H      -1.062028     -3.384456      8.562941
  H      -2.150092     -3.915757      9.822435
  H      -1.146889     -6.031144      9.990047
  H       0.228889     -5.194490      9.289625
  H      -1.763263     -7.057044      7.972731
  H      -0.009918     -7.110629      7.898023
  H      -0.860535     -6.317240      5.716037
  H       0.041519     -5.058356      6.524779
  N      -4.434320     -2.631693      5.165231
  H      -5.264588     -2.041906      5.042826
  H      -3.638075     -1.995769      5.453925
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.848536720287
  N      -2.874917     -3.741984      2.248034
  C      -1.935724     -4.704998      1.672726
  C      -1.876639     -5.977841      2.501468
  N      -3.206719     -6.295307      3.061663
  C      -4.231629     -6.650261      2.061093
  C      -5.606080     -6.464406      2.679486
  N      -5.705812     -5.160758      3.352595
  Mo     -3.918444     -4.357752      3.841702
  N      -3.086689     -5.165386      5.454289
  C      -3.380437     -6.601756      5.520703
  C      -3.101786     -7.284722      4.170612
  H      -4.436278     -6.763309      5.793547
  H      -2.784127     -7.096732      6.296371
  H      -3.814296     -8.100787      3.992041
  H      -2.093412     -7.717875      4.153945
  H      -6.342433     -6.561325      1.865868
  H      -5.805007     -7.295580      3.383762
  H      -4.107121     -5.966043      1.214010
  H      -4.102296     -7.686321      1.702010
  H      -0.912112     -4.298356      1.625889
  H      -2.216748     -4.953239      0.637355
  H      -1.215371     -5.833468      3.365105
  H      -1.490387     -6.823630      1.904496
  C      -0.937452      2.932936      2.273656
  C      -2.345712      3.213363      1.744222
  C      -3.444629      2.941502      2.763806
  O      -3.434009      1.560377      3.208328
  C      -4.082650      0.683281      2.396860
  O      -4.758108      1.007635      1.423234
  N      -3.885371     -0.602739      2.827016
  C      -4.275913     -1.696093      1.966817
  C      -3.147388     -2.574946      1.353628
  C      -3.679088     -3.064045     -0.046104
  C      -2.648680     -2.968625     -1.177182
  C      -2.157548     -1.520731     -1.373564
  C      -2.048844     -0.762322     -0.028035
  C      -1.871780     -1.731653      1.143157
  C      -9.809016     -1.259885     10.716254
  C      -9.885674     -2.343025      9.644530
  C      -8.499435     -2.804493      9.234292
  O      -8.641507     -3.863104      8.246509
  C      -7.590918     -3.999487      7.391172
  O      -6.560541     -3.317866      7.446594
  N      -7.855914     -4.963751      6.455500
  C      -6.830342     -5.377357      5.515658
  C      -7.012775     -4.902873      4.048095
  C      -8.192567     -5.662405      3.402339
  C      -8.641048     -4.993661      2.101734
  C      -9.282397     -3.617439      2.391976
  C      -8.811497     -3.057594      3.743497
  C      -7.338780     -3.378537      4.006328
  C      -1.755374      3.879052      6.460083
  C      -2.346698      2.521491      6.759714
  C      -1.516625      1.397291      6.175311
  O      -2.139226      0.179128      6.548403
  C      -1.567419     -0.958410      5.960775
  O      -0.682298     -0.820836      5.083320
  N      -2.119830     -2.057219      6.466769
  C      -1.547167     -3.248712      5.879607
  C      -2.090123     -4.613330      6.429680
  C      -2.766679     -4.445261      7.812989
  C      -1.721038     -4.239180      8.918700
  C      -0.844129     -5.496500      9.117762
  C      -0.868239     -6.413588      7.876121
  C      -0.875448     -5.599379      6.574422
  H      -0.701862      3.573943      3.138194
  H      -0.179214      3.114610      1.496122
  H      -0.837641      1.882604      2.598825
  H      -2.541730      2.611114      0.843907
  H      -2.442418      4.272004      1.438744
  H      -4.437865      3.181431      2.355636
  H      -3.279455      3.513601      3.684389
  H      -3.183320     -0.738887      3.565229
  H      -4.841571     -1.217993      1.159187
  H      -5.000683     -2.334906      2.492727
  H      -4.069353     -4.088503      0.052263
  H      -4.545070     -2.445393     -0.333271
  H      -3.090958     -3.352173     -2.111906
  H      -1.784864     -3.620577     -0.964341
  H      -1.179134     -1.543497     -1.880626
  H      -2.845943     -0.979813     -2.044710
  H      -2.958854     -0.163143      0.134124
  H      -1.213402     -0.045029     -0.045660
  H      -1.021022     -2.398366      0.935302
  H      -1.616956     -1.198993      2.070773
  H      -9.259036     -0.380693     10.354856
  H      -9.296065     -1.627990     11.613656
  H     -10.815053     -0.926987     11.014537
  H     -10.417078     -1.962343      8.758851
  H     -10.459937     -3.204540     10.015521
  H      -7.934970     -3.207856     10.096920
  H      -7.903401     -1.985541      8.797280
  H      -8.706119     -5.512530      6.570891
  H      -6.733275     -6.474236      5.539570
  H      -5.902633     -4.936505      5.897698
  H      -7.944220     -6.721725      3.256562
  H      -9.030962     -5.652290      4.118753
  H      -9.339970     -5.640560      1.551234
  H      -7.758161     -4.862976      1.454914
  H      -9.025199     -2.911469      1.586426
  H     -10.381305     -3.701756      2.394331
  H      -9.423178     -3.469431      4.561721
  H      -8.957926     -1.967469      3.775252
  H      -7.034540     -2.910837      4.951374
  H      -6.731328     -2.933033      3.203928
  H      -2.376864      4.692426      6.867938
  H      -1.651183      4.035275      5.385395
  H      -0.772379      3.975101      6.890821
  H      -2.435659      2.387534      7.841404
  H      -3.351500      2.426444      6.353149
  H      -0.492459      1.426488      6.549394
  H      -1.464732      1.471616      5.082651
  H      -4.601298     -3.215267      5.993845
  H      -0.448629     -3.233943      6.003009
  H      -1.672156     -3.257937      4.769936
  H      -3.444790     -3.581914      7.779838
  H      -3.379147     -5.341334      8.027654
  H      -1.097466     -3.371078      8.634499
  H      -2.216206     -3.962705      9.866245
  H      -1.191649     -6.071075      9.994748
  H       0.194804     -5.190484      9.334600
  H      -1.756547     -7.069226      7.929758
  H       0.002140     -7.088723      7.881176
  H      -0.826699     -6.263642      5.693737
  H       0.054322     -5.005160      6.546011
  N      -4.446100     -2.635165      5.159176
  H      -5.274673     -2.050808      5.017915
  H      -3.650492     -1.997668      5.451107
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.850672305281
  N      -2.881904     -3.759030      2.228902
  C      -1.954295     -4.728714      1.636047
  C      -1.884643     -5.997247      2.475561
  N      -3.213226     -6.313494      3.052225
  C      -4.250999     -6.676117      2.058842
  C      -5.622822     -6.484324      2.688060
  N      -5.712004     -5.176001      3.362784
  Mo     -3.918593     -4.365537      3.835082
  N      -3.074058     -5.170617      5.447075
  C      -3.370683     -6.609624      5.521705
  C      -3.094981     -7.298500      4.170299
  H      -4.427288     -6.768121      5.797240
  H      -2.774076     -7.103392      6.298976
  H      -3.802399     -8.123327      4.001646
  H      -2.081064     -7.723353      4.149540
  H      -6.367349     -6.579987      1.878010
  H      -5.820245     -7.314581      3.393874
  H      -4.135129     -5.996270      1.204493
  H      -4.125333     -7.714004      1.702978
  H      -0.925494     -4.324801      1.564014
  H      -2.260684     -4.982973      0.602695
  H      -1.215079     -5.843260      3.332591
  H      -1.501221     -6.846820      1.881563
  C      -0.870562      2.900964      2.316913
  C      -2.289526      3.231538      1.847277
  C      -3.360894      2.928681      2.891425
  O      -3.347765      1.526434      3.276318
  C      -4.026830      0.688315      2.447847
  O      -4.744458      1.060703      1.516379
  N      -3.831949     -0.611880      2.837796
  C      -4.263387     -1.690043      1.969755
  C      -3.151779     -2.587040      1.340985
  C      -3.699649     -3.076843     -0.052009
  C      -2.680254     -2.988852     -1.192172
  C      -2.180112     -1.546117     -1.395391
  C      -2.042856     -0.788626     -0.052731
  C      -1.864107     -1.761770      1.115816
  C      -9.845108     -1.242115     10.701448
  C      -9.922089     -2.346611      9.641706
  C      -8.536807     -2.809221      9.232848
  O      -8.671189     -3.851372      8.235274
  C      -7.609212     -4.008073      7.394693
  O      -6.564990     -3.374419      7.474051
  N      -7.868486     -4.962084      6.454619
  C      -6.839910     -5.383390      5.522747
  C      -7.018363     -4.905689      4.056237
  C      -8.203953     -5.655334      3.410088
  C      -8.642680     -4.987275      2.105673
  C      -9.272091     -3.603376      2.388367
  C      -8.802574     -3.046658      3.741740
  C      -7.332614     -3.377970      4.013411
  C      -1.857763      3.929291      6.421446
  C      -2.407285      2.548230      6.732671
  C      -1.552330      1.435598      6.153055
  O      -2.138274      0.191459      6.536005
  C      -1.556507     -0.956639      5.967136
  O      -0.663298     -0.826164      5.097113
  N      -2.119000     -2.056664      6.463210
  C      -1.542983     -3.249128      5.873091
  C      -2.078488     -4.617789      6.420679
  C      -2.745220     -4.445657      7.803437
  C      -1.692707     -4.205794      8.882175
  C      -0.788934     -5.442726      9.087736
  C      -0.823971     -6.382076      7.876197
  C      -0.859080     -5.599139      6.565627
  H      -0.602835      3.490224      3.209626
  H      -0.132393      3.117921      1.525843
  H      -0.774473      1.834149      2.582888
  H      -2.523429      2.675509      0.924044
  H      -2.375722      4.303655      1.593349
  H      -4.362742      3.193984      2.522324
  H      -3.165412      3.461448      3.831290
  H      -3.122309     -0.772042      3.539081
  H      -4.826783     -1.192399      1.171858
  H      -5.000141     -2.321888      2.498833
  H      -4.088204     -4.100949      0.053057
  H      -4.568252     -2.460051     -0.331798
  H      -3.134864     -3.369380     -2.120990
  H      -1.819490     -3.646969     -0.987006
  H      -1.209161     -1.577511     -1.916778
  H      -2.874074     -0.999630     -2.055257
  H      -2.942131     -0.174438      0.120617
  H      -1.195649     -0.085425     -0.083682
  H      -1.024498     -2.441621      0.895112
  H      -1.587371     -1.234142      2.040862
  H      -9.303099     -0.361667     10.324001
  H      -9.322971     -1.593258     11.607307
  H     -10.851097     -0.912116     10.998108
  H     -10.456776     -1.979290      8.749480
  H     -10.491883     -3.206632     10.026441
  H      -7.983971     -3.221836     10.085291
  H      -7.938846     -1.996623      8.812230
  H      -8.726312     -5.489020      6.555918
  H      -6.750717     -6.480030      5.544260
  H      -5.910657     -4.947394      5.909084
  H      -7.964716     -6.717915      3.269517
  H      -9.044251     -5.635207      4.123496
  H      -9.346919     -5.629368      1.556994
  H      -7.756983     -4.867523      1.460832
  H      -9.003364     -2.900926      1.583110
  H     -10.372213     -3.676974      2.384169
  H      -9.421277     -3.454137      4.556783
  H      -8.940850     -1.955170      3.771467
  H      -7.030377     -2.912530      4.960308
  H      -6.717395     -2.936011      3.215139
  H      -2.497973      4.721353      6.831928
  H      -1.778888      4.095652      5.346135
  H      -0.854190      4.054813      6.841064
  H      -2.480215      2.410883      7.813048
  H      -3.422777      2.438530      6.335543
  H      -0.516933      1.490344      6.523942
  H      -1.510693      1.515407      5.065188
  H      -4.623457     -3.228438      5.989897
  H      -0.446150     -3.231380      5.997697
  H      -1.668204     -3.256188      4.761360
  H      -3.438253     -3.594072      7.769759
  H      -3.333708     -5.348200      8.035032
  H      -1.093612     -3.339486      8.573625
  H      -2.179091     -3.916776      9.825114
  H      -1.105296     -6.000977      9.977945
  H       0.244813     -5.123084      9.273043
  H      -1.704523     -7.034255      7.957549
  H       0.049181     -7.053856      7.883158
  H      -0.822606     -6.280234      5.706166
  H       0.063663     -5.010180      6.506046
  N      -4.449004     -2.648193      5.158877
  H      -5.270599     -2.060040      4.993578
  H      -3.652656     -2.013826      5.458141
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.850492231141
  N      -2.898390     -3.733964      2.221850
  C      -1.966431     -4.696943      1.625355
  C      -1.880121     -5.961435      2.473069
  N      -3.207826     -6.291207      3.051193
  C      -4.243146     -6.662357      2.057476
  C      -5.616921     -6.486178      2.690995
  N      -5.716165     -5.180540      3.370282
  Mo     -3.926531     -4.347222      3.831089
  N      -3.066668     -5.141982      5.441390
  C      -3.363947     -6.580281      5.523405
  C      -3.080418     -7.272629      4.174492
  H      -4.421192     -6.738222      5.795766
  H      -2.770038     -7.071542      6.305679
  H      -3.778150     -8.107120      4.008797
  H      -2.060530     -7.685878      4.155908
  H      -6.362466     -6.584966      1.881825
  H      -5.807080     -7.323443      3.394841
  H      -4.137460     -5.977801      1.202422
  H      -4.105191     -7.698924      1.699001
  H      -0.942076     -4.283888      1.543171
  H      -2.278117     -4.958182      0.595170
  H      -1.211808     -5.792949      3.329418
  H      -1.484723     -6.810118      1.884531
  C      -0.793310      2.742967      2.391863
  C      -2.166791      3.127187      1.863261
  C      -3.283479      2.906260      2.862729
  O      -3.342955      1.526065      3.276696
  C      -4.022736      0.695481      2.441363
  O      -4.683473      1.058545      1.479224
  N      -3.852273     -0.597770      2.827797
  C      -4.287105     -1.678106      1.964395
  C      -3.175005     -2.570636      1.334051
  C      -3.719855     -3.073752     -0.052502
  C      -2.706071     -2.971133     -1.195096
  C      -2.230141     -1.525867     -1.407754
  C      -2.095633     -0.766649     -0.071285
  C      -1.900275     -1.733434      1.097750
  C      -9.848412     -1.296005     10.715810
  C      -9.926513     -2.374143      9.643500
  C      -8.539823     -2.814362      9.217187
  O      -8.677722     -3.873378      8.228555
  C      -7.623099     -4.009160      7.377805
  O      -6.594929     -3.333045      7.429578
  N      -7.876217     -4.985647      6.454137
  C      -6.840936     -5.397148      5.522375
  C      -7.024200     -4.921683      4.059585
  C      -8.198026     -5.684617      3.411717
  C      -8.642993     -5.025441      2.107938
  C      -9.288649     -3.652185      2.392736
  C      -8.829259     -3.089946      3.746908
  C      -7.358284     -3.401109      4.019103
  C      -1.821166      3.982338      6.414692
  C      -2.381977      2.594251      6.779245
  C      -1.560448      1.473529      6.156782
  O      -2.149833      0.225168      6.554351
  C      -1.584784     -0.922715      5.965938
  O      -0.690266     -0.791977      5.099359
  N      -2.148763     -2.024603      6.454523
  C      -1.558363     -3.211560      5.865211
  C      -2.077961     -4.584637      6.413270
  C      -2.749113     -4.418666      7.794843
  C      -1.703496     -4.195687      8.892516
  C      -0.806150     -5.437297      9.095989
  C      -0.829115     -6.361086      7.864038
  C      -0.851479     -5.558185      6.557775
  H      -0.526080      3.333679      3.280395
  H      -0.023481      2.908170      1.632614
  H      -0.762387      1.690125      2.674553
  H      -2.400057      2.561865      0.947116
  H      -2.185675      4.188074      1.586565
  H      -4.252316      3.193429      2.444455
  H      -3.104924      3.461050      3.794495
  H      -3.149584     -0.766286      3.537186
  H      -4.850166     -1.186542      1.165017
  H      -5.018356     -2.311275      2.497727
  H      -4.087017     -4.105078      0.057895
  H      -4.600917     -2.476695     -0.329539
  H      -3.154836     -3.362178     -2.118949
  H      -1.837598     -3.611638     -0.988626
  H      -1.264207     -1.542207     -1.934952
  H      -2.933073     -0.995058     -2.063726
  H      -2.997233     -0.164871      0.106808
  H      -1.259601     -0.056459     -0.113671
  H      -1.056476     -2.399401      0.871323
  H      -1.626741     -1.204912      2.018375
  H      -9.303381     -0.419112     10.351934
  H      -9.330651     -1.660802     11.607438
  H     -10.849426     -0.968601     11.021184
  H     -10.467839     -1.997260      8.766823
  H     -10.489697     -3.240851     10.018031
  H      -7.960177     -3.211156     10.073392
  H      -7.962308     -1.984302      8.774955
  H      -8.729239     -5.525847      6.562357
  H      -6.742443     -6.495989      5.539360
  H      -5.912153     -4.954225      5.908812
  H      -7.945725     -6.743154      3.270761
  H      -9.038656     -5.674454      4.124894
  H      -9.337822     -5.676192      1.560231
  H      -7.760531     -4.895164      1.462154
  H      -9.028685     -2.948108      1.589493
  H     -10.384224     -3.739584      2.388175
  H      -9.443188     -3.504702      4.560614
  H      -8.981586     -2.001372      3.777940
  H      -7.066031     -2.932642      4.966431
  H      -6.749180     -2.951911      3.222980
  H      -2.435457      4.778919      6.855272
  H      -1.797346      4.138676      5.310683
  H      -0.769381      4.118571      6.784719
  H      -2.402409      2.464021      7.886589
  H      -3.439889      2.491832      6.432806
  H      -0.498231      1.524897      6.492122
  H      -1.553394      1.555092      5.055643
  H      -4.658364     -3.212912      5.981654
  H      -0.463699     -3.181735      5.989079
  H      -1.681691     -3.225816      4.752339
  H      -3.431911     -3.561199      7.756784
  H      -3.350671     -5.318201      8.016141
  H      -1.096213     -3.322922      8.600535
  H      -2.198270     -3.917852      9.836969
  H      -1.135993     -6.010672      9.980233
  H       0.229891     -5.118422      9.301581
  H      -1.713335     -7.020211      7.926063
  H       0.045993     -7.030300      7.871164
  H      -0.803139     -6.231790      5.684444
  H       0.071540     -4.957620      6.514618
  N      -4.476509     -2.634883      5.154082
  H      -5.294136     -2.052208      4.969559
  H      -3.686625     -1.996824      5.464748
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.852409976997
  N      -2.888689     -3.744335      2.220725
  C      -1.968842     -4.714774      1.621655
  C      -1.879447     -5.972831      2.471125
  N      -3.202187     -6.300918      3.053611
  C      -4.239542     -6.675447      2.068820
  C      -5.607524     -6.494149      2.706662
  N      -5.700662     -5.188902      3.383593
  Mo     -3.913102     -4.356003      3.829290
  N      -3.050075     -5.145349      5.434507
  C      -3.355410     -6.580249      5.519682
  C      -3.068776     -7.276382      4.176678
  H      -4.413949     -6.731931      5.787543
  H      -2.766884     -7.072503      6.304828
  H      -3.760335     -8.114756      4.013384
  H      -2.047582     -7.682809      4.159923
  H      -6.354986     -6.592077      1.900761
  H      -5.797092     -7.329330      3.411382
  H      -4.136460     -5.998036      1.210772
  H      -4.104567     -7.713797      1.715747
  H      -0.946500     -4.309158      1.528186
  H      -2.289210     -4.980302      0.598573
  H      -1.210947     -5.799870      3.324907
  H      -1.483415     -6.822423      1.885044
  C      -0.842204      2.839617      2.316858
  C      -2.251122      3.200417      1.842538
  C      -3.333563      2.928422      2.878796
  O      -3.340423      1.535281      3.284480
  C      -4.013497      0.694151      2.454154
  O      -4.712621      1.057960      1.512582
  N      -3.814711     -0.605521      2.832819
  C      -4.262229     -1.677316      1.967548
  C      -3.168852     -2.584224      1.328631
  C      -3.745703     -3.090149     -0.045305
  C      -2.752712     -3.001932     -1.207055
  C      -2.267370     -1.561079     -1.434843
  C      -2.095022     -0.797102     -0.103887
  C      -1.889216     -1.761669      1.065059
  C      -9.882096     -1.237858     10.657831
  C      -9.958198     -2.360057      9.613675
  C      -8.573418     -2.819146      9.208494
  O      -8.700657     -3.868153      8.216490
  C      -7.624120     -4.036634      7.397394
  O      -6.581323     -3.403462      7.484990
  N      -7.870289     -4.992310      6.463489
  C      -6.836036     -5.403249      5.531351
  C      -7.010579     -4.922386      4.066256
  C      -8.188677     -5.678224      3.411807
  C      -8.621294     -5.015728      2.102462
  C      -9.256579     -3.634706      2.379121
  C      -8.803418     -3.076346      3.738647
  C      -7.335205     -3.398320      4.024749
  C      -1.761920      3.968445      6.481563
  C      -2.340524      2.594407      6.831176
  C      -1.530377      1.463496      6.214015
  O      -2.121400      0.215709      6.622084
  C      -1.572253     -0.919834      6.000390
  O      -0.680410     -0.774452      5.132609
  N      -2.140378     -2.028851      6.469657
  C      -1.546545     -3.210013      5.873010
  C      -2.067166     -4.587448      6.413694
  C      -2.745385     -4.434297      7.796597
  C      -1.706425     -4.218339      8.907235
  C      -0.804183     -5.458825      9.100596
  C      -0.820882     -6.374777      7.858578
  C      -0.840534     -5.561473      6.555349
  H      -0.565512      3.413307      3.214178
  H      -0.097664      3.049955      1.534907
  H      -0.768593      1.772249      2.572545
  H      -2.497755      2.648146      0.921996
  H      -2.308677      4.272114      1.586063
  H      -4.328159      3.195525      2.495541
  H      -3.140909      3.476391      3.810471
  H      -3.097625     -0.771456      3.536915
  H      -4.822115     -1.173375      1.171799
  H      -5.001405     -2.301453      2.500324
  H      -4.117786     -4.118242      0.077641
  H      -4.628521     -2.487713     -0.308403
  H      -3.222453     -3.393009     -2.121324
  H      -1.885744     -3.650701     -1.012997
  H      -1.313765     -1.588828     -1.985204
  H      -2.982145     -1.024871     -2.075826
  H      -2.985541     -0.180903      0.089753
  H      -1.249065     -0.097945     -0.163460
  H      -1.055717     -2.437959      0.827342
  H      -1.594309     -1.230384      1.977877
  H      -9.345895     -0.358318     10.260845
  H      -9.352911     -1.571176     11.569351
  H     -10.886398     -0.909157     10.954688
  H     -10.495450     -2.009736      8.715048
  H     -10.523919     -3.218160     10.014924
  H      -8.020374     -3.221391     10.067335
  H      -7.981360     -2.002865      8.781775
  H      -8.732320     -5.511444      6.552072
  H      -6.743118     -6.501495      5.547176
  H      -5.906295     -4.964952      5.921892
  H      -7.944252     -6.739610      3.274627
  H      -9.033958     -5.660641      4.120366
  H      -9.320454     -5.662079      1.551140
  H      -7.733011     -4.894109      1.461143
  H      -8.981185     -2.931817      1.576559
  H     -10.355677     -3.711764      2.363263
  H      -9.428206     -3.487829      4.548115
  H      -8.947718     -1.985861      3.768311
  H      -7.047509     -2.933119      4.976195
  H      -6.715064     -2.950899      3.233447
  H      -2.370417      4.783026      6.905377
  H      -1.708140      4.113243      5.387064
  H      -0.740586      4.086793      6.872974
  H      -2.376100      2.468641      7.932467
  H      -3.381183      2.505090      6.473754
  H      -0.472740      1.517425      6.547981
  H      -1.527950      1.533862      5.106501
  H      -4.669924     -3.224990      5.978291
  H      -0.450303     -3.177927      6.002089
  H      -1.664998     -3.216496      4.759339
  H      -3.427737     -3.576423      7.761308
  H      -3.349542     -5.337684      8.007638
  H      -1.100409     -3.334116      8.630914
  H      -2.209852     -3.957610      9.855588
  H      -1.132137     -6.042095      9.981650
  H       0.230727     -5.133616      9.309531
  H      -1.703369     -7.039682      7.912736
  H       0.056353     -7.040867      7.863533
  H      -0.791810     -6.229403      5.675699
  H       0.083791     -4.958774      6.518500
  N      -4.467249     -2.647778      5.154001
  H      -5.276667     -2.058716      4.947604
  H      -3.674905     -2.014828      5.469904
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.851291767503
  N      -2.906552     -3.749711      2.200144
  C      -1.994109     -4.721605      1.595833
  C      -1.887468     -5.970090      2.452549
  N      -3.200086     -6.303554      3.048533
  C      -4.241266     -6.695399      2.078485
  C      -5.603728     -6.520330      2.726577
  N      -5.701348     -5.215322      3.394123
  Mo     -3.917904     -4.361441      3.818222
  N      -3.036824     -5.135025      5.420888
  C      -3.335071     -6.567567      5.514831
  C      -3.047925     -7.268496      4.176003
  H      -4.392036     -6.724612      5.787692
  H      -2.740565     -7.051263      6.300428
  H      -3.729628     -8.116488      4.021275
  H      -2.021991     -7.660735      4.157724
  H      -6.357421     -6.628933      1.928764
  H      -5.780908     -7.350641      3.437890
  H      -4.150293     -6.027831      1.212602
  H      -4.100994     -7.735485      1.735181
  H      -0.974263     -4.315158      1.480848
  H      -2.330377     -4.997224      0.581328
  H      -1.213298     -5.786813      3.299189
  H      -1.490049     -6.820026      1.868815
  C      -0.743117      2.715323      2.441817
  C      -2.130828      3.151585      1.970695
  C      -3.231754      2.882501      2.991279
  O      -3.288848      1.479879      3.359567
  C      -3.979583      0.676257      2.507659
  O      -4.680347      1.082018      1.580298
  N      -3.804793     -0.633612      2.858129
  C      -4.275358     -1.676476      1.975491
  C      -3.202653     -2.584162      1.312777
  C      -3.817135     -3.071699     -0.055329
  C      -2.847999     -2.978263     -1.238445
  C      -2.349928     -1.533775     -1.458725
  C      -2.135909     -0.784419     -0.119712
  C      -1.918332     -1.769085      1.033792
  C      -9.944720     -1.216035     10.606888
  C     -10.001576     -2.328733      9.561183
  C      -8.606170     -2.779368      9.171744
  O      -8.724245     -3.841811      8.187443
  C      -7.636273     -4.015986      7.386284
  O      -6.598014     -3.357714      7.475441
  N      -7.871361     -5.003555      6.467905
  C      -6.836195     -5.420710      5.543488
  C      -7.012483     -4.951585      4.074413
  C      -8.186570     -5.720263      3.429602
  C      -8.623191     -5.073804      2.114888
  C      -9.264592     -3.691743      2.375951
  C      -8.816730     -3.116893      3.727603
  C      -7.347631     -3.430386      4.018471
  C      -1.772005      3.924185      6.510703
  C      -2.349702      2.566336      6.822090
  C      -1.521321      1.449914      6.228087
  O      -2.122095      0.228415      6.593692
  C      -1.575780     -0.904494      5.975460
  O      -0.678372     -0.761815      5.112000
  N      -2.156536     -2.012842      6.436473
  C      -1.554238     -3.188915      5.845042
  C      -2.061062     -4.558715      6.395953
  C      -2.728638     -4.385871      7.771693
  C      -1.679415     -4.111873      8.834419
  C      -0.735286     -5.315754      9.047491
  C      -0.759320     -6.274127      7.862171
  C      -0.822665     -5.515982      6.545696
  H      -0.455802      3.237719      3.370355
  H       0.017944      2.930822      1.674052
  H      -0.714127      1.631666      2.649132
  H      -2.387213      2.646098      1.024543
  H      -2.147306      4.236324      1.757657
  H      -4.213803      3.197187      2.609197
  H      -3.028996      3.392560      3.941092
  H      -3.090565     -0.830834      3.557768
  H      -4.841519     -1.149909      1.197754
  H      -5.015421     -2.303324      2.502061
  H      -4.194861     -4.099019      0.064400
  H      -4.702320     -2.458392     -0.291991
  H      -3.342322     -3.354416     -2.150845
  H      -1.982298     -3.641732     -1.067883
  H      -1.409703     -1.566078     -2.033197
  H      -3.077175     -0.978403     -2.077514
  H      -3.015222     -0.155576      0.099192
  H      -1.277960     -0.093146     -0.181826
  H      -1.095259     -2.455035      0.774492
  H      -1.598769     -1.247204      1.949417
  H      -9.405124     -0.338288     10.225571
  H      -9.429799     -1.555063     11.516501
  H     -10.955852     -0.887658     10.891749
  H     -10.530265     -1.975757      8.662022
  H     -10.567849     -3.187705      9.948830
  H      -8.050496     -3.172206     10.041413
  H      -8.017120     -1.955008      8.741027
  H      -8.735414     -5.533170      6.555267
  H      -6.740997     -6.516281      5.570850
  H      -5.909472     -4.982519      5.929935
  H      -7.937268     -6.781921      3.303924
  H      -9.030986     -5.698296      4.138083
  H      -9.319265     -5.728830      1.571801
  H      -7.736052     -4.956555      1.471305
  H      -8.990938     -2.997139      1.566717
  H     -10.363418     -3.771446      2.360227
  H      -9.441097     -3.520477      4.539692
  H      -8.966491     -2.027295      3.745142
  H      -7.064420     -2.954467      4.964864
  H      -6.728436     -2.988712      3.223162
  H      -2.392618      4.729406      6.925424
  H      -1.696624      4.087957      5.440093
  H      -0.772764      4.021572      6.919076
  H      -2.415207      2.427849      7.895193
  H      -3.365399      2.487250      6.435840
  H      -0.493882      1.475304      6.591217
  H      -1.478643      1.538873      5.148573
  H      -4.697580     -3.223561      5.947425
  H      -0.457463     -3.147102      5.971519
  H      -1.671027     -3.207380      4.736919
  H      -3.436484     -3.546531      7.728110
  H      -3.295696     -5.290284      8.016348
  H      -1.114391     -3.240191      8.515106
  H      -2.167261     -3.827526      9.769018
  H      -1.017506     -5.861068      9.947275
  H       0.288664     -4.967192      9.206501
  H      -1.620091     -6.939754      7.962268
  H       0.128794     -6.926394      7.872414
  H      -0.781372     -6.207105      5.700604
  H       0.087011     -4.915254      6.469198
  N      -4.484867     -2.649818      5.126382
  H      -5.292623     -2.063381      4.906710
  H      -3.692015     -2.019178      5.449295
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.854219917725
  N      -2.896472     -3.753639      2.198005
  C      -1.990613     -4.729063      1.587108
  C      -1.879730     -5.973986      2.449382
  N      -3.193279     -6.306764      3.048123
  C      -4.237080     -6.698778      2.078874
  C      -5.598652     -6.521049      2.729890
  N      -5.691186     -5.214161      3.400207
  Mo     -3.907651     -4.359948      3.818279
  N      -3.025723     -5.135078      5.417207
  C      -3.331621     -6.567304      5.514412
  C      -3.039536     -7.270733      4.177859
  H      -4.390380     -6.718990      5.781779
  H      -2.743446     -7.053311      6.304212
  H      -3.716580     -8.122629      4.024100
  H      -2.011292     -7.658280      4.161241
  H      -6.354144     -6.627279      1.932510
  H      -5.777349     -7.353205      3.440332
  H      -4.149060     -6.031075      1.211694
  H      -4.097434     -7.739260      1.734629
  H      -0.970392     -4.324658      1.460405
  H      -2.337894     -5.008428      0.575079
  H      -1.205207     -5.783803      3.294778
  H      -1.480030     -6.825789      1.869444
  C      -0.777138      2.783661      2.383621
  C      -2.184181      3.197290      1.943693
  C      -3.260811      2.900911      2.983849
  O      -3.275963      1.493258      3.348687
  C      -3.967786      0.682177      2.504681
  O      -4.701985      1.083268      1.599179
  N      -3.765487     -0.629614      2.845626
  C      -4.253425     -1.674581      1.970456
  C      -3.191256     -2.596194      1.306098
  C      -3.816418     -3.101786     -0.048021
  C      -2.858511     -3.020940     -1.239129
  C      -2.368337     -1.582481     -1.483321
  C      -2.136531     -0.819857     -0.158289
  C      -1.908158     -1.790071      1.002699
  C      -9.935243     -1.219512     10.611878
  C      -9.998104     -2.331494      9.567494
  C      -8.603416     -2.767562      9.161520
  O      -8.723431     -3.831114      8.178151
  C      -7.635408     -4.007787      7.377439
  O      -6.597869     -3.352021      7.461721
  N      -7.867979     -4.999861      6.465436
  C      -6.831031     -5.417680      5.542412
  C      -7.002996     -4.943247      4.075245
  C      -8.181347     -5.702354      3.424834
  C      -8.610139     -5.051120      2.108866
  C      -9.241690     -3.664601      2.370134
  C      -8.795179     -3.097181      3.726958
  C      -7.328883     -3.419431      4.024250
  C      -1.770136      3.970238      6.534711
  C      -2.342245      2.596801      6.874461
  C      -1.524543      1.474000      6.261337
  O      -2.112746      0.232691      6.640067
  C      -1.572530     -0.899373      6.006638
  O      -0.671819     -0.752160      5.148134
  N      -2.158248     -2.012109      6.452340
  C      -1.549809     -3.185635      5.856980
  C      -2.054900     -4.565815      6.399225
  C      -2.738664     -4.419804      7.780191
  C      -1.705382     -4.170762      8.883246
  C      -0.767552     -5.384056      9.079443
  C      -0.775240     -6.316337      7.855583
  C      -0.816932     -5.525349      6.545156
  H      -0.485876      3.297402      3.313973
  H      -0.033199      3.029517      1.607661
  H      -0.719452      1.698418      2.574559
  H      -2.451611      2.692881      1.000625
  H      -2.222492      4.282821      1.736998
  H      -4.257685      3.191526      2.620159
  H      -3.053533      3.416056      3.930583
  H      -3.035590     -0.820710      3.521765
  H      -4.814110     -1.144716      1.190996
  H      -4.999208     -2.294934      2.502207
  H      -4.186763     -4.128935      0.088507
  H      -4.706666     -2.497468     -0.283242
  H      -3.357825     -3.410133     -2.139634
  H      -1.990794     -3.677102     -1.066500
  H      -1.436711     -1.619028     -2.070791
  H      -3.103895     -1.038163     -2.096231
  H      -3.009060     -0.185230      0.065279
  H      -1.278167     -0.135694     -0.243411
  H      -1.090721     -2.478901      0.738435
  H      -1.577104     -1.261688      1.906910
  H      -9.403093     -0.339289     10.223567
  H      -9.408498     -1.554541     11.516057
  H     -10.943793     -0.898915     10.907713
  H     -10.540146     -1.983228      8.674242
  H     -10.554838     -3.195897      9.963304
  H      -8.033309     -3.155367     10.025950
  H      -8.027616     -1.935068      8.723472
  H      -8.733708     -5.520290      6.549349
  H      -6.740700     -6.514671      5.564180
  H      -5.900942     -4.983489      5.931793
  H      -7.939479     -6.765880      3.298770
  H      -9.027766     -5.675893      4.131027
  H      -9.310667     -5.700811      1.563714
  H      -7.721021     -4.939243      1.467096
  H      -8.958644     -2.969167      1.564046
  H     -10.340978     -3.736612      2.348047
  H      -9.425443     -3.500948      4.535338
  H      -8.938065     -2.006221      3.747415
  H      -7.047632     -2.948735      4.974820
  H      -6.703565     -2.976741      3.234322
  H      -2.382494      4.776247      6.962168
  H      -1.723911      4.127964      5.447580
  H      -0.745579      4.084349      6.921230
  H      -2.379629      2.463170      7.964425
  H      -3.379090      2.514607      6.512687
  H      -0.480576      1.513766      6.608152
  H      -1.502901      1.560533      5.171519
  H      -4.703792     -3.222519      5.949316
  H      -0.453589     -3.139503      5.988399
  H      -1.664114     -3.199772      4.742360
  H      -3.441676     -3.577613      7.742044
  H      -3.319608     -5.335095      7.996781
  H      -1.126312     -3.275082      8.601611
  H      -2.215485     -3.917832      9.828513
  H      -1.067629     -5.960735      9.969108
  H       0.259562     -5.032694      9.268006
  H      -1.644689     -6.991223      7.924357
  H       0.112706     -6.968654      7.864592
  H      -0.769500     -6.204416      5.679763
  H       0.098852     -4.917958      6.489811
  N      -4.476485     -2.649164      5.128240
  H      -5.274821     -2.055983      4.887040
  H      -3.684048     -2.023305      5.461935
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.853045672658
  N      -2.912445     -3.727643      2.197890
  C      -2.003301     -4.696437      1.581635
  C      -1.874606     -5.939609      2.445291
  N      -3.183125     -6.286818      3.049439
  C      -4.226636     -6.690802      2.085274
  C      -5.588621     -6.527322      2.741752
  N      -5.693641     -5.221326      3.410609
  Mo     -3.916098     -4.348228      3.819485
  N      -3.019430     -5.110918      5.416610
  C      -3.315976     -6.543671      5.517501
  C      -3.015588     -7.247135      4.181992
  H      -4.374161     -6.703717      5.784276
  H      -2.724759     -7.023493      6.309999
  H      -3.680930     -8.109534      4.030993
  H      -1.981257     -7.620072      4.165904
  H      -6.345345     -6.642610      1.947260
  H      -5.756319     -7.361418      3.454132
  H      -4.149828     -6.023625      1.215318
  H      -4.076643     -7.730606      1.742189
  H      -0.987884     -4.283838      1.446877
  H      -2.354220     -4.979179      0.572733
  H      -1.198612     -5.740160      3.287698
  H      -1.466857     -6.787744      1.865052
  C      -0.687735      2.588219      2.479736
  C      -2.031901      3.045139      1.937477
  C      -3.171605      2.868380      2.914754
  O      -3.281325      1.498285      3.340993
  C      -3.968056      0.681446      2.499619
  O      -4.616687      1.055846      1.539145
  N      -3.798462     -0.620124      2.852582
  C      -4.281968     -1.662585      1.978716
  C      -3.220946     -2.570633      1.308901
  C      -3.853693     -3.072577     -0.042441
  C      -2.909665     -2.964852     -1.243855
  C      -2.444183     -1.517251     -1.481378
  C      -2.205279     -0.765964     -0.151503
  C      -1.954538     -1.744405      0.999710
  C      -9.984514     -1.254076     10.603756
  C     -10.041003     -2.384202      9.567107
  C      -8.649331     -2.835710      9.176437
  O      -8.760340     -3.867966      8.173137
  C      -7.655507     -4.060717      7.397952
  O      -6.606084     -3.450537      7.517842
  N      -7.882775     -5.022167      6.470369
  C      -6.841883     -5.433862      5.548930
  C      -7.009248     -4.957571      4.081936
  C      -8.180041     -5.723802      3.428076
  C      -8.608015     -5.077491      2.110576
  C      -9.246845     -3.694001      2.368332
  C      -8.809859     -3.122488      3.725978
  C      -7.344255     -3.436225      4.029882
  C      -1.714221      4.005098      6.528464
  C      -2.305603      2.639130      6.873088
  C      -1.508498      1.513594      6.238838
  O      -2.100953      0.262612      6.652831
  C      -1.583886     -0.867951      6.001731
  O      -0.689116     -0.723937      5.136471
  N      -2.176859     -1.979773      6.439061
  C      -1.561150     -3.151919      5.850072
  C      -2.053769     -4.533740      6.394335
  C      -2.733441     -4.386897      7.771235
  C      -1.700550     -4.130866      8.870536
  C      -0.753670     -5.335619      9.070809
  C      -0.761494     -6.271154      7.852605
  C      -0.810052     -5.486199      6.539065
  H      -0.414242      3.131970      3.393815
  H       0.103140      2.748771      1.746072
  H      -0.708509      1.526430      2.721936
  H      -2.280602      2.505847      1.012325
  H      -1.994279      4.110189      1.678623
  H      -4.123804      3.180233      2.477776
  H      -2.990435      3.425019      3.843162
  H      -3.076285     -0.820311      3.553409
  H      -4.844433     -1.137592      1.200655
  H      -5.017538     -2.287844      2.509450
  H      -4.207822     -4.106886      0.088971
  H      -4.754902     -2.479278     -0.261274
  H      -3.410038     -3.354389     -2.144197
  H      -2.032892     -3.607547     -1.082702
  H      -1.522429     -1.533942     -2.081101
  H      -3.193439     -0.979024     -2.080683
  H      -3.078003     -0.143872      0.087642
  H      -1.357564     -0.072983     -0.240833
  H      -1.133268     -2.416638      0.721389
  H      -1.624228     -1.220838      1.906972
  H      -9.455965     -0.371873     10.205308
  H      -9.457032     -1.575371     11.520680
  H     -10.994945     -0.933599     10.890778
  H     -10.571509     -2.043608      8.661869
  H     -10.603771     -3.242088      9.967808
  H      -8.111463     -3.245675     10.031739
  H      -8.056495     -2.017941      8.771072
  H      -8.757946     -5.524862      6.532009
  H      -6.748447     -6.532320      5.566870
  H      -5.912413     -4.999189      5.941206
  H      -7.932320     -6.786067      3.304046
  H      -9.028278     -5.700886      4.131584
  H      -9.303094     -5.731750      1.564999
  H      -7.718581     -4.962404      1.470743
  H      -8.963831     -2.998778      1.563627
  H     -10.344112     -3.771002      2.341532
  H      -9.441517     -3.527734      4.531396
  H      -8.958509     -2.032443      3.744623
  H      -7.069972     -2.962718      4.980448
  H      -6.719027     -2.991587      3.242456
  H      -2.313119      4.820248      6.959678
  H      -1.666415      4.159243      5.438877
  H      -0.686993      4.104680      6.910535
  H      -2.329807      2.504222      7.970884
  H      -3.353972      2.567932      6.525290
  H      -0.436439      1.564487      6.556801
  H      -1.526282      1.592760      5.126878
  H      -4.732506     -3.210450      5.938023
  H      -0.467137     -3.097962      5.979103
  H      -1.674660     -3.174260      4.739507
  H      -3.440431     -3.549473      7.728786
  H      -3.306857     -5.302421      7.991749
  H      -1.129774     -3.234835      8.585955
  H      -2.209589     -3.878477      9.811955
  H      -1.044708     -5.910072      9.964409
  H       0.272087     -4.978150      9.253386
  H      -1.628843     -6.947278      7.924594
  H       0.128229     -6.920479      7.863456
  H      -0.763471     -6.169684      5.677309
  H       0.102786     -4.875394      6.476744
  N      -4.502608     -2.642002      5.125194
  H      -5.300137     -2.060130      4.882854
  H      -3.712643     -2.013311      5.465950
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.855793293632
  N      -2.909338     -3.741634      2.184651
  C      -2.011676     -4.716173      1.560317
  C      -1.875341     -5.953392      2.427962
  N      -3.179398     -6.297834      3.042313
  C      -4.228608     -6.707215      2.087154
  C      -5.585314     -6.539900      2.751518
  N      -5.684660     -5.231767      3.418685
  Mo     -3.907945     -4.354056      3.812641
  N      -3.005375     -5.114156      5.404971
  C      -3.304799     -6.546463      5.510260
  C      -3.002799     -7.253058      4.177506
  H      -4.363357     -6.704532      5.775172
  H      -2.715914     -7.025570      6.304714
  H      -3.661529     -8.120790      4.031221
  H      -1.966023     -7.617921      4.160417
  H      -6.346977     -6.656052      1.961932
  H      -5.749922     -7.372262      3.466251
  H      -4.158718     -6.045127      1.213374
  H      -4.080265     -7.748307      1.747523
  H      -0.997509     -4.308220      1.408695
  H      -2.377482     -5.003297      0.557879
  H      -1.195074     -5.747997      3.265114
  H      -1.469513     -6.803339      1.849533
  C      -0.697719      2.677680      2.442689
  C      -2.085990      3.139233      1.998952
  C      -3.174069      2.876350      3.030737
  O      -3.229005      1.473644      3.394762
  C      -3.931901      0.680399      2.543401
  O      -4.644801      1.093426      1.633892
  N      -3.742228     -0.635115      2.858409
  C      -4.257238     -1.659737      1.977497
  C      -3.221840     -2.589693      1.292108
  C      -3.889211     -3.100986     -0.038900
  C      -2.966787     -3.023509     -1.257554
  C      -2.485513     -1.586735     -1.524105
  C      -2.200514     -0.821846     -0.211462
  C      -1.945187     -1.790109      0.946303
  C      -9.994221     -1.210064     10.564063
  C     -10.046299     -2.336563      9.530296
  C      -8.650450     -2.774988      9.135731
  O      -8.763078     -3.831787      8.148302
  C      -7.656926     -4.028063      7.377701
  O      -6.614420     -3.388209      7.480391
  N      -7.878443     -5.020409      6.470941
  C      -6.836669     -5.437826      5.554331
  C      -7.001540     -4.966879      4.084956
  C      -8.169292     -5.737971      3.431126
  C      -8.593542     -5.100279      2.108342
  C      -9.234152     -3.716321      2.356037
  C      -8.805410     -3.138463      3.713802
  C      -7.340789     -3.447458      4.026125
  C      -1.710554      4.005138      6.585626
  C      -2.300552      2.636959      6.932495
  C      -1.502121      1.506096      6.305911
  O      -2.093217      0.258654      6.693137
  C      -1.579548     -0.864299      6.025640
  O      -0.677691     -0.711420      5.169647
  N      -2.181193     -1.981424      6.441345
  C      -1.558180     -3.148172      5.846860
  C      -2.046342     -4.533098      6.388362
  C      -2.731372     -4.389426      7.764140
  C      -1.702414     -4.132814      8.868537
  C      -0.749757     -5.332694      9.069695
  C      -0.751385     -6.267401      7.849809
  C      -0.798129     -5.479507      6.536082
  H      -0.395535      3.167582      3.380562
  H       0.056958      2.910795      1.678332
  H      -0.676840      1.593077      2.618606
  H      -2.368706      2.649065      1.053887
  H      -2.085212      4.224081      1.798712
  H      -4.159201      3.191231      2.661219
  H      -2.957633      3.386869      3.978042
  H      -3.005975     -0.847821      3.528526
  H      -4.816225     -1.113747      1.209206
  H      -5.004240     -2.278205      2.508770
  H      -4.251773     -4.128918      0.113345
  H      -4.788495     -2.500748     -0.247731
  H      -3.488930     -3.418828     -2.141915
  H      -2.094895     -3.676213     -1.101667
  H      -1.578481     -1.625490     -2.147380
  H      -3.243063     -1.044338     -2.109860
  H      -3.054856     -0.174225      0.038184
  H      -1.337005     -0.150208     -0.329150
  H      -1.140363     -2.481684      0.658904
  H      -1.586043     -1.260807      1.838246
  H      -9.466566     -0.329887     10.166643
  H      -9.468377     -1.530475     11.476899
  H     -11.005107     -0.891692     10.851883
  H     -10.582408     -2.000169      8.628600
  H     -10.602820     -3.197618      9.932544
  H      -8.092902     -3.165107     10.001252
  H      -8.070978     -1.946466      8.706659
  H      -8.754127     -5.526440      6.535007
  H      -6.745933     -6.535791      5.576888
  H      -5.905802     -5.006421      5.946831
  H      -7.919916     -6.800366      3.313965
  H      -9.020053     -5.712075      4.132072
  H      -9.286625     -5.758374      1.564959
  H      -7.702402     -4.988342      1.469779
  H      -8.946376     -3.024925      1.549560
  H     -10.331431     -3.793630      2.323279
  H      -9.440816     -3.541315      4.518004
  H      -8.956133     -2.048918      3.727286
  H      -7.072982     -2.969833      4.976244
  H      -6.712950     -3.004274      3.239588
  H      -2.309469      4.824733      7.010116
  H      -1.662463      4.153785      5.495441
  H      -0.687017      4.108395      6.970732
  H      -2.328214      2.505841      8.028141
  H      -3.343084      2.568365      6.580398
  H      -0.447983      1.546095      6.639660
  H      -1.496526      1.590517      5.206792
  H      -4.744951     -3.213027      5.926489
  H      -0.463588     -3.088154      5.979786
  H      -1.669308     -3.169021      4.732986
  H      -3.438332     -3.551955      7.718337
  H      -3.306087     -5.304785      7.982485
  H      -1.135921     -3.233186      8.588458
  H      -2.215179     -3.886694      9.808856
  H      -1.038252     -5.909221      9.963353
  H       0.274542     -4.969016      9.253655
  H      -1.616878     -6.947315      7.918297
  H       0.141041     -6.912976      7.862600
  H      -0.746115     -6.161248      5.670969
  H       0.113318     -4.862582      6.479000
  N      -4.495090     -2.645035      5.113656
  H      -5.282311     -2.053388      4.848596
  H      -3.703067     -2.025529      5.466391
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.856238409772
  N      -2.912293     -3.757529      2.166060
  C      -2.023067     -4.736296      1.537332
  C      -1.870461     -5.963416      2.416732
  N      -3.167001     -6.310227      3.045530
  C      -4.221623     -6.739808      2.105004
  C      -5.574378     -6.574791      2.777306
  N      -5.675447     -5.259581      3.425852
  Mo     -3.904685     -4.362677      3.802338
  N      -2.992201     -5.105369      5.395641
  C      -3.285261     -6.537934      5.514340
  C      -2.975214     -7.253042      4.189279
  H      -4.343513     -6.700797      5.778145
  H      -2.696043     -7.006728      6.314321
  H      -3.621296     -8.132388      4.052042
  H      -1.933245     -7.601789      4.174941
  H      -6.340752     -6.707259      1.995879
  H      -5.729156     -7.397119      3.503859
  H      -4.164531     -6.088824      1.221655
  H      -4.068826     -7.783705      1.777205
  H      -1.011330     -4.327493      1.363964
  H      -2.405944     -5.034969      0.543142
  H      -1.184677     -5.743277      3.246370
  H      -1.463324     -6.816945      1.844289
  C      -0.683949      2.656989      2.495176
  C      -2.063644      3.129340      2.040618
  C      -3.163560      2.853341      3.055831
  O      -3.217937      1.445877      3.404432
  C      -3.921489      0.660648      2.546775
  O      -4.653551      1.085140      1.654740
  N      -3.725077     -0.658823      2.846322
  C      -4.254401     -1.673162      1.964155
  C      -3.233904     -2.608560      1.270326
  C      -3.924298     -3.121876     -0.047995
  C      -3.024553     -3.040184     -1.283574
  C      -2.552351     -1.601314     -1.557185
  C      -2.232391     -0.840335     -0.248593
  C      -1.960662     -1.812958      0.903044
  C      -9.981291     -1.187737     10.551489
  C     -10.042316     -2.308576      9.519306
  C      -8.646422     -2.730418      9.103268
  O      -8.768753     -3.785975      8.116908
  C      -7.658496     -4.004236      7.358737
  O      -6.608977     -3.382734      7.466840
  N      -7.879716     -5.011056      6.465502
  C      -6.839350     -5.442428      5.557631
  C      -6.994472     -4.977902      4.084160
  C      -8.173158     -5.736649      3.432893
  C      -8.585389     -5.101743      2.103045
  C      -9.203927     -3.702398      2.334090
  C      -8.772695     -3.122372      3.689787
  C      -7.312466     -3.452032      4.013538
  C      -1.727539      3.990214      6.677408
  C      -2.310377      2.620944      7.000775
  C      -1.508431      1.513142      6.347256
  O      -2.100447      0.271976      6.696152
  C      -1.587079     -0.846188      6.022311
  O      -0.674129     -0.691617      5.178240
  N      -2.201350     -1.964969      6.419655
  C      -1.565441     -3.127089      5.834260
  C      -2.041727     -4.513622      6.379732
  C      -2.737586     -4.384001      7.756072
  C      -1.722075     -4.111951      8.872476
  C      -0.740884     -5.292511      9.063319
  C      -0.723493     -6.229094      7.841361
  C      -0.782358     -5.445014      6.527382
  H      -0.398456      3.123043      3.451059
  H       0.084197      2.909863      1.750292
  H      -0.667127      1.567113      2.641851
  H      -2.335859      2.653596      1.085096
  H      -2.057300      4.217785      1.858428
  H      -4.145418      3.169321      2.679664
  H      -2.958416      3.354714      4.010325
  H      -2.981032     -0.879090      3.506178
  H      -4.811811     -1.118763      1.201080
  H      -5.001935     -2.289287      2.496452
  H      -4.279092     -4.151658      0.110827
  H      -4.830631     -2.525907     -0.238916
  H      -3.560313     -3.436857     -2.159961
  H      -2.148448     -3.690428     -1.141288
  H      -1.662943     -1.637488     -2.205151
  H      -3.325854     -1.057760     -2.121521
  H      -3.074370     -0.184349      0.019880
  H      -1.364930     -0.176468     -0.382847
  H      -1.164288     -2.507146      0.599262
  H      -1.583708     -1.286114      1.790369
  H      -9.464130     -0.301317     10.147109
  H      -9.438370     -1.506210     11.454536
  H     -10.992625     -0.882453     10.855642
  H     -10.594741     -1.974120      8.626565
  H     -10.589145     -3.175618      9.928645
  H      -8.070806     -3.118031      9.960720
  H      -8.078747     -1.892903      8.665112
  H      -8.761964     -5.503181      6.522403
  H      -6.755698     -6.539410      5.587235
  H      -5.907374     -5.018307      5.950632
  H      -7.940094     -6.804905      3.326985
  H      -9.025627     -5.692058      4.130282
  H      -9.289642     -5.753256      1.564303
  H      -7.690527     -5.010710      1.465847
  H      -8.898123     -3.020483      1.524083
  H     -10.304265     -3.760046      2.293134
  H      -9.419168     -3.510653      4.492706
  H      -8.906932     -2.029674      3.693736
  H      -7.040520     -2.971122      4.961603
  H      -6.673337     -3.022248      3.227262
  H      -2.325418      4.787953      7.134596
  H      -1.703682      4.172589      5.592156
  H      -0.687125      4.083673      7.040295
  H      -2.329330      2.464227      8.086292
  H      -3.357333      2.560982      6.656711
  H      -0.459069      1.534442      6.679955
  H      -1.495876      1.628875      5.263379
  H      -4.771751     -3.207162      5.893519
  H      -0.471966     -3.055146      5.969736
  H      -1.672021     -3.157991      4.719996
  H      -3.459032     -3.558171      7.711073
  H      -3.301126     -5.312293      7.966473
  H      -1.173184     -3.188223      8.609158
  H      -2.252284     -3.892347      9.818451
  H      -1.013178     -5.878271      9.957723
  H       0.275489     -4.904365      9.243499
  H      -1.577996     -6.924383      7.909527
  H       0.180189     -6.859630      7.853627
  H      -0.724599     -6.128776      5.664862
  H       0.120831     -4.818782      6.465428
  N      -4.504887     -2.643565      5.080969
  H      -5.286045     -2.049287      4.793192
  H      -3.714036     -2.028694      5.446806
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.857161552693
  N      -2.916165     -3.765994      2.160138
  C      -2.036913     -4.745367      1.520995
  C      -1.868418     -5.966517      2.400900
  N      -3.156414     -6.317066      3.040537
  C      -4.213279     -6.752807      2.110397
  C      -5.560208     -6.593914      2.792664
  N      -5.665864     -5.277529      3.440439
  Mo     -3.900712     -4.372103      3.802267
  N      -2.977488     -5.109334      5.387907
  C      -3.269073     -6.541616      5.506345
  C      -2.952899     -7.255606      4.183260
  H      -4.327884     -6.707424      5.766274
  H      -2.681174     -7.009186      6.308078
  H      -3.587751     -8.141598      4.047774
  H      -1.907867     -7.591684      4.167481
  H      -6.330202     -6.731834      2.016489
  H      -5.705075     -7.417262      3.521511
  H      -4.168940     -6.103269      1.226500
  H      -4.055122     -7.795814      1.781369
  H      -1.030616     -4.337061      1.330570
  H      -2.433725     -5.047735      0.535128
  H      -1.177828     -5.738563      3.223532
  H      -1.460556     -6.819036      1.828056
  C      -0.654755      2.647669      2.518354
  C      -2.045998      3.126252      2.098419
  C      -3.126724      2.827603      3.130051
  O      -3.169548      1.412526      3.456224
  C      -3.888966      0.643260      2.597761
  O      -4.648179      1.086322      1.735102
  N      -3.685676     -0.682487      2.867050
  C      -4.244106     -1.674609      1.978967
  C      -3.250393     -2.616940      1.265068
  C      -3.980753     -3.123161     -0.035196
  C      -3.116037     -3.039912     -1.295266
  C      -2.645808     -1.599732     -1.576381
  C      -2.273099     -0.846882     -0.274608
  C      -1.980860     -1.827882      0.868145
  C     -10.018907     -1.116355     10.476206
  C     -10.063594     -2.247778      9.449913
  C      -8.666798     -2.683787      9.056817
  O      -8.784959     -3.760398      8.082371
  C      -7.665018     -3.993630      7.344194
  O      -6.620284     -3.348946      7.440960
  N      -7.879664     -5.023852      6.471197
  C      -6.839270     -5.461996      5.568190
  C      -6.988099     -5.001076      4.092279
  C      -8.160657     -5.767486      3.437808
  C      -8.570049     -5.140180      2.103302
  C      -9.192891     -3.741582      2.325974
  C      -8.772299     -3.154919      3.682790
  C      -7.313396     -3.477485      4.015414
  C      -1.715179      4.017898      6.723510
  C      -2.303760      2.642398      7.041178
  C      -1.498377      1.525428      6.402283
  O      -2.085563      0.267669      6.753692
  C      -1.585723     -0.839040      6.054200
  O      -0.668055     -0.675116      5.218103
  N      -2.216962     -1.962121      6.416366
  C      -1.569619     -3.118969      5.828915
  C      -2.031815     -4.513260      6.372579
  C      -2.721206     -4.392609      7.750681
  C      -1.704798     -4.103868      8.856024
  C      -0.699034     -5.265706      9.039768
  C      -0.684517     -6.210533      7.829689
  C      -0.765463     -5.436809      6.513181
  H      -0.357512      3.087755      3.482734
  H       0.102044      2.926337      1.769545
  H      -0.630196      1.552762      2.635714
  H      -2.335119      2.668516      1.139247
  H      -2.044924      4.219531      1.937239
  H      -4.118118      3.147157      2.779046
  H      -2.904104      3.312756      4.088901
  H      -2.928129     -0.918726      3.504429
  H      -4.799643     -1.100511      1.228210
  H      -4.993502     -2.292923      2.507349
  H      -4.334836     -4.152997      0.129935
  H      -4.890539     -2.522780     -0.197347
  H      -3.676566     -3.432482     -2.160145
  H      -2.238500     -3.694986     -1.174759
  H      -1.780723     -1.637560     -2.255925
  H      -3.436402     -1.048450     -2.111984
  H      -3.094373     -0.176062      0.020237
  H      -1.398909     -0.196973     -0.433856
  H      -1.198453     -2.526936      0.541025
  H      -1.577746     -1.306488      1.748885
  H      -9.488652     -0.242855     10.076913
  H      -9.502339     -1.429742     11.392090
  H     -11.029506     -0.794502     10.757796
  H     -10.599783     -1.920051      8.545658
  H     -10.617367     -3.107997      9.857068
  H      -8.101553     -3.059390      9.930785
  H      -8.093857     -1.854036      8.610304
  H      -8.768779     -5.507747      6.518935
  H      -6.761569     -6.559699      5.600352
  H      -5.903500     -5.046704      5.961025
  H      -7.923882     -6.835327      3.337164
  H      -9.015790     -5.723361      4.132149
  H      -9.270531     -5.797098      1.564953
  H      -7.673918     -5.049439      1.467864
  H      -8.882985     -3.061900      1.515833
  H     -10.291986     -3.802006      2.277451
  H      -9.422788     -3.541843      4.483345
  H      -8.909978     -2.062390      3.682151
  H      -7.047400     -2.990686      4.962533
  H      -6.673275     -3.048616      3.229561
  H      -2.317178      4.827784      7.156936
  H      -1.667465      4.190954      5.640398
  H      -0.689472      4.111103      7.112841
  H      -2.334559      2.488442      8.127007
  H      -3.343364      2.585385      6.681073
  H      -0.448611      1.557685      6.747281
  H      -1.482402      1.635578      5.311443
  H      -4.790331     -3.210075      5.877726
  H      -0.476817     -3.034501      5.964533
  H      -1.676425     -3.156640      4.713140
  H      -3.454946     -3.576909      7.708951
  H      -3.267518     -5.328828      7.965842
  H      -1.179210     -3.172068      8.589150
  H      -2.231547     -3.894447      9.802832
  H      -0.943857     -5.847536      9.941223
  H       0.310730     -4.860910      9.198683
  H      -1.529238     -6.910713      7.912254
  H       0.224441     -6.832798      7.837835
  H      -0.714085     -6.125687      5.657533
  H       0.130930     -4.807547      6.435704
  N      -4.507629     -2.650371      5.068153
  H      -5.278993     -2.052659      4.767167
  H      -3.715111     -2.047195      5.455933
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.857611056589
  N      -2.926788     -3.745090      2.145209
  C      -2.056060     -4.723530      1.490363
  C      -1.869795     -5.943607      2.368741
  N      -3.148835     -6.300429      3.025947
  C      -4.214048     -6.747258      2.108319
  C      -5.555427     -6.593978      2.804142
  N      -5.666344     -5.274532      3.449378
  Mo     -3.902598     -4.356467      3.794838
  N      -2.966565     -5.086768      5.376479
  C      -3.244211     -6.522520      5.496303
  C      -2.924284     -7.234375      4.171534
  H      -4.301250     -6.699414      5.758152
  H      -2.649879     -6.983324      6.298055
  H      -3.545850     -8.131687      4.042420
  H      -1.872710     -7.553375      4.150637
  H      -6.333101     -6.740049      2.035457
  H      -5.687509     -7.416054      3.537968
  H      -4.185231     -6.101249      1.220387
  H      -4.052782     -7.790543      1.781367
  H      -1.052740     -4.313603      1.282122
  H      -2.469834     -5.025568      0.509612
  H      -1.169933     -5.710536      3.182016
  H      -1.464775     -6.794242      1.791461
  C      -0.586994      2.600267      2.523830
  C      -1.974671      3.113941      2.133498
  C      -3.043489      2.820933      3.178949
  O      -3.106313      1.404271      3.488485
  C      -3.847633      0.657512      2.629025
  O      -4.593419      1.118314      1.768627
  N      -3.660147     -0.672431      2.874809
  C      -4.243043     -1.646314      1.980486
  C      -3.273185     -2.601634      1.249930
  C      -4.031423     -3.119404     -0.027292
  C      -3.187568     -3.059734     -1.301468
  C      -2.715831     -1.628319     -1.611993
  C      -2.309033     -0.862420     -0.331797
  C      -2.005950     -1.827605      0.818031
  C     -10.085287     -1.133255     10.460613
  C     -10.111747     -2.264016      9.434816
  C      -8.707829     -2.685078      9.043841
  O      -8.816631     -3.746765      8.061335
  C      -7.686436     -3.987332      7.341044
  O      -6.637510     -3.355628      7.451964
  N      -7.893251     -5.019561      6.474148
  C      -6.847412     -5.463792      5.578746
  C      -6.992654     -5.017105      4.098632
  C      -8.138502     -5.818501      3.448538
  C      -8.556890     -5.222139      2.108634
  C      -9.215246     -3.841808      2.317046
  C      -8.818706     -3.228779      3.667452
  C      -7.357116     -3.508163      4.005225
  C      -1.622402      4.031787      6.774519
  C      -2.235919      2.665245      7.105890
  C      -1.454609      1.534064      6.457805
  O      -2.066284      0.288726      6.792705
  C      -1.583844     -0.806696      6.067812
  O      -0.663207     -0.636631      5.236364
  N      -2.227135     -1.930643      6.404220
  C      -1.573738     -3.085563      5.818097
  C      -2.029384     -4.480353      6.363128
  C      -2.725207     -4.351616      7.732315
  C      -1.713677     -4.062120      8.842414
  C      -0.710941     -5.219393      9.046381
  C      -0.688717     -6.166276      7.838548
  C      -0.757616     -5.394740      6.516381
  H      -0.270801      3.010868      3.495685
  H       0.164997      2.884675      1.772029
  H      -0.579903      1.503627      2.615578
  H      -2.288023      2.677987      1.170996
  H      -1.953857      4.208128      1.988950
  H      -4.034321      3.162451      2.848110
  H      -2.797308      3.289505      4.140482
  H      -2.903126     -0.928550      3.505125
  H      -4.795849     -1.057172      1.240709
  H      -4.995928     -2.262433      2.507539
  H      -4.388862     -4.143945      0.158127
  H      -4.939436     -2.515111     -0.180642
  H      -3.763264     -3.461828     -2.149221
  H      -2.310972     -3.715963     -1.185244
  H      -1.867287     -1.678473     -2.311745
  H      -3.515438     -1.081352     -2.134397
  H      -3.115003     -0.176418     -0.030709
  H      -1.430211     -0.227454     -0.519847
  H      -1.233227     -2.534140      0.485939
  H      -1.586875     -1.297254      1.681324
  H      -9.574680     -0.243710     10.060842
  H      -9.554405     -1.436960     11.376236
  H     -11.106263     -0.836168     10.742772
  H     -10.651662     -1.941033      8.531493
  H     -10.655412     -3.131354      9.837581
  H      -8.145704     -3.066955      9.908151
  H      -8.137482     -1.854112      8.610657
  H      -8.789392     -5.497992      6.510166
  H      -6.769578     -6.562598      5.618314
  H      -5.910773     -5.051003      5.973601
  H      -7.873752     -6.878991      3.359464
  H      -8.996377     -5.787404      4.140329
  H      -9.235602     -5.902035      1.578094
  H      -7.663388     -5.116987      1.473340
  H      -8.919932     -3.167344      1.502666
  H     -10.307878     -3.929779      2.266919
  H      -9.462332     -3.619604      4.469181
  H      -8.984623     -2.142657      3.655228
  H      -7.108709     -3.003731      4.944695
  H      -6.728926     -3.075919      3.214915
  H      -2.203094      4.858489      7.212307
  H      -1.577689      4.192636      5.682731
  H      -0.596413      4.110626      7.156296
  H      -2.260179      2.520372      8.202583
  H      -3.278632      2.615335      6.754011
  H      -0.413091      1.544061      6.803859
  H      -1.428288      1.643907      5.366018
  H      -4.813540     -3.190216      5.858427
  H      -0.482005     -2.996196      5.954822
  H      -1.681582     -3.126476      4.703220
  H      -3.456804     -3.535792      7.676948
  H      -3.274319     -5.281367      7.949850
  H      -1.187003     -3.140160      8.572180
  H      -2.241843     -3.845469      9.777271
  H      -0.963967     -5.796028      9.949673
  H       0.300665     -4.813508      9.214800
  H      -1.536705     -6.866381      7.913487
  H       0.220807     -6.787332      7.858431
  H      -0.695611     -6.084465      5.659332
  H       0.139384     -4.758174      6.448504
  N      -4.514179     -2.633783      5.056237
  H      -5.277690     -2.034824      4.752773
  H      -3.718887     -2.039919      5.456098
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.857994014762
  N      -2.930244     -3.757930      2.132284
  C      -2.065074     -4.738313      1.471937
  C      -1.866963     -5.954541      2.356147
  N      -3.140021     -6.313644      3.027200
  C      -4.212621     -6.776796      2.122681
  C      -5.551032     -6.624227      2.826007
  N      -5.662664     -5.296705      3.452172
  Mo     -3.902089     -4.367020      3.786595
  N      -2.960458     -5.083959      5.372258
  C      -3.228049     -6.521857      5.500701
  C      -2.900261     -7.237859      4.180546
  H      -4.284009     -6.704924      5.760860
  H      -2.632975     -6.973810      6.306560
  H      -3.509417     -8.146402      4.059226
  H      -1.843447     -7.541432      4.160913
  H      -6.332663     -6.785705      2.065062
  H      -5.674830     -7.435339      3.571989
  H      -4.194921     -6.139431      1.226978
  H      -4.049571     -7.822681      1.805707
  H      -1.063537     -4.327224      1.250246
  H      -2.490641     -5.045094      0.496236
  H      -1.160863     -5.712708      3.162488
  H      -1.463291     -6.807484      1.780847
  C      -0.587171      2.597700      2.564789
  C      -1.973777      3.114889      2.177948
  C      -3.044961      2.803025      3.215599
  O      -3.105722      1.381050      3.501982
  C      -3.845250      0.643388      2.632199
  O      -4.584968      1.112336      1.773110
  N      -3.661043     -0.688645      2.864355
  C      -4.245394     -1.659813      1.967020
  C      -3.280514     -2.620164      1.234526
  C      -4.045077     -3.149011     -0.032373
  C      -3.211360     -3.092722     -1.313100
  C      -2.751025     -1.662958     -1.634541
  C      -2.327672     -0.893317     -0.363491
  C      -2.016494     -1.851678      0.787532
  C     -10.060744     -1.115241     10.456171
  C     -10.096081     -2.242134      9.430448
  C      -8.693643     -2.649109      9.017790
  O      -8.813836     -3.725372      8.047407
  C      -7.686362     -3.981351      7.328559
  O      -6.635124     -3.355116      7.431188
  N      -7.896623     -5.020046      6.472862
  C      -6.853493     -5.470576      5.578181
  C      -6.989762     -5.021410      4.096168
  C      -8.150399     -5.802453      3.441586
  C      -8.552729     -5.197738      2.096577
  C      -9.183602     -3.800527      2.295858
  C      -8.783681     -3.196735      3.651285
  C      -7.326542     -3.503016      4.000516
  C      -1.649339      4.014884      6.863184
  C      -2.262409      2.655776      7.147648
  C      -1.482778      1.553773      6.453148
  O      -2.082659      0.293553      6.791324
  C      -1.594436     -0.797758      6.064417
  O      -0.665726     -0.624246      5.243380
  N      -2.241570     -1.922338      6.389050
  C      -1.579351     -3.074614      5.809090
  C      -2.026542     -4.469887      6.356692
  C      -2.723976     -4.343835      7.725281
  C      -1.716912     -4.044311      8.837245
  C      -0.699246     -5.189721      9.038156
  C      -0.671692     -6.140682      7.833522
  C      -0.748032     -5.374673      6.509161
  H      -0.277959      2.990038      3.546873
  H       0.167847      2.899678      1.822737
  H      -0.576978      1.499807      2.634196
  H      -2.282939      2.693365      1.206932
  H      -1.954478      4.210982      2.051080
  H      -4.035213      3.146806      2.887413
  H      -2.803078      3.258474      4.185055
  H      -2.907147     -0.949799      3.498699
  H      -4.795719     -1.068479      1.227795
  H      -4.998407     -2.274907      2.495375
  H      -4.395213     -4.173746      0.161987
  H      -4.957094     -2.550613     -0.181614
  H      -3.790701     -3.501792     -2.152779
  H      -2.330742     -3.742628     -1.201878
  H      -1.914132     -1.710717     -2.348852
  H      -3.560965     -1.121864     -2.143740
  H      -3.126692     -0.201378     -0.057153
  H      -1.447954     -0.264858     -0.565469
  H      -1.246614     -2.559615      0.452076
  H      -1.591670     -1.317809      1.643863
  H      -9.552613     -0.226603     10.052368
  H      -9.523554     -1.418762     11.365856
  H     -11.078364     -0.820204     10.748529
  H     -10.652756     -1.921544      8.535813
  H     -10.629148     -3.115932      9.840113
  H      -8.105105     -3.015947      9.880678
  H      -8.139856     -1.809933      8.559890
  H      -8.796115     -5.486763      6.507011
  H      -6.783343     -6.570123      5.617121
  H      -5.914807     -5.064076      5.975852
  H      -7.906041     -6.869439      3.357377
  H      -9.011504     -5.754264      4.128820
  H      -9.245743     -5.864992      1.564127
  H      -7.653292     -5.112484      1.465127
  H      -8.864615     -3.129742      1.482761
  H     -10.281201     -3.865038      2.233086
  H      -9.440921     -3.578757      4.448701
  H      -8.929496     -2.106266      3.637870
  H      -7.071884     -3.002476      4.942299
  H      -6.684651     -3.079289      3.213823
  H      -2.227576      4.820656      7.336486
  H      -1.609956      4.215376      5.785013
  H      -0.619590      4.069323      7.232582
  H      -2.280494      2.472690      8.231020
  H      -3.309133      2.628091      6.810020
  H      -0.415580      1.572142      6.770024
  H      -1.493098      1.688720      5.353897
  H      -4.834643     -3.194586      5.837988
  H      -0.489306     -2.977469      5.947112
  H      -1.685475     -3.121095      4.694263
  H      -3.462855     -3.534729      7.668559
  H      -3.265523     -5.277628      7.943264
  H      -1.201402     -3.113303      8.571195
  H      -2.250208     -3.837880      9.773280
  H      -0.939995     -5.766554      9.944506
  H       0.308193     -4.771569      9.199111
  H      -1.515360     -6.846424      7.911699
  H       0.242200     -6.755529      7.854288
  H      -0.682976     -6.067216      5.653770
  H       0.144724     -4.732077      6.436850
  N      -4.522644     -2.639688      5.037155
  H      -5.281813     -2.036922      4.722795
  H      -3.728645     -2.047531      5.444152
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.857702139081
  N      -2.924407     -3.788795      2.133739
  C      -2.062300     -4.770723      1.477706
  C      -1.857057     -5.981302      2.365619
  N      -3.124160     -6.342265      3.039313
  C      -4.194810     -6.813695      2.143481
  C      -5.530457     -6.665955      2.847341
  N      -5.649810     -5.333106      3.457078
  Mo     -3.895765     -4.399979      3.786492
  N      -2.954273     -5.103735      5.375085
  C      -3.220867     -6.541080      5.506189
  C      -2.881228     -7.258965      4.193448
  H      -4.278812     -6.723574      5.758017
  H      -2.631805     -6.989289      6.317280
  H      -3.480795     -8.172649      4.072129
  H      -1.823648     -7.553006      4.179682
  H      -6.308053     -6.841043      2.089426
  H      -5.648260     -7.469501      3.600896
  H      -4.183047     -6.180506      1.247053
  H      -4.027042     -7.860179      1.831310
  H      -1.064924     -4.358790      1.252838
  H      -2.488447     -5.083298      0.508103
  H      -1.150790     -5.731306      3.169075
  H      -1.450850     -6.836612      1.794572
  C      -0.627969      2.620367      2.593972
  C      -2.022386      3.105950      2.196535
  C      -3.092491      2.778127      3.227765
  O      -3.133235      1.355983      3.512767
  C      -3.860072      0.606958      2.641184
  O      -4.601791      1.067583      1.780423
  N      -3.664066     -0.726234      2.869190
  C      -4.242359     -1.694468      1.968500
  C      -3.279704     -2.648159      1.234339
  C      -4.057843     -3.161825     -0.032694
  C      -3.248370     -3.073907     -1.329700
  C      -2.805624     -1.630773     -1.626797
  C      -2.355960     -0.886335     -0.343906
  C      -2.025341     -1.866308      0.788424
  C     -10.004509     -0.987333     10.386911
  C     -10.060125     -2.145976      9.381194
  C      -8.674797     -2.600578      8.982009
  O      -8.807854     -3.688835      8.022556
  C      -7.677459     -3.987512      7.322987
  O      -6.617315     -3.384525      7.430399
  N      -7.895615     -5.025971      6.474630
  C      -6.860419     -5.490959      5.579925
  C      -6.978329     -5.033488      4.094937
  C      -8.165669     -5.778808      3.432695
  C      -8.548454     -5.150640      2.084830
  C      -9.133675     -3.727262      2.281343
  C      -8.717248     -3.142648      3.643064
  C      -7.266801     -3.498318      4.000665
  C      -1.754602      4.030975      6.883155
  C      -2.332423      2.635987      7.169852
  C      -1.509740      1.539439      6.516870
  O      -2.104436      0.273876      6.807841
  C      -1.595415     -0.812224      6.087718
  O      -0.648416     -0.632542      5.289782
  N      -2.254290     -1.938818      6.383863
  C      -1.580654     -3.086816      5.809821
  C      -2.015810     -4.489454      6.354541
  C      -2.698866     -4.383176      7.732562
  C      -1.689002     -4.078394      8.839025
  C      -0.644681     -5.210319      9.006498
  C      -0.623038     -6.158852      7.799852
  C      -0.731313     -5.388847      6.481844
  H      -0.328295      3.027350      3.571059
  H       0.123072      2.926962      1.853793
  H      -0.599383      1.525441      2.674731
  H      -2.318508      2.673620      1.227894
  H      -2.024257      4.201696      2.065045
  H      -4.086569      3.104998      2.895818
  H      -2.860449      3.238402      4.197298
  H      -2.906413     -0.985631      3.513033
  H      -4.791445     -1.101047      1.229307
  H      -4.990883     -2.314484      2.492206
  H      -4.400099     -4.192687      0.149399
  H      -4.975413     -2.564269     -0.156682
  H      -3.841090     -3.469822     -2.170698
  H      -2.361288     -3.721449     -1.249896
  H      -1.987969     -1.655284     -2.363166
  H      -3.633312     -1.082222     -2.104823
  H      -3.147347     -0.198346     -0.011723
  H      -1.479369     -0.254596     -0.547953
  H      -1.255441     -2.564952      0.434876
  H      -1.595493     -1.343168      1.655325
  H      -9.473338     -0.125288      9.963409
  H      -9.489652     -1.278510     11.313573
  H     -11.008135     -0.654435     10.667277
  H     -10.600676     -1.837771      8.470101
  H     -10.611574     -2.998130      9.813401
  H      -8.107650     -2.965406      9.855749
  H      -8.100426     -1.787373      8.516841
  H      -8.804582     -5.461894      6.496145
  H      -6.811120     -6.590646      5.617108
  H      -5.917791     -5.101481      5.982496
  H      -7.956208     -6.855709      3.348587
  H      -9.027439     -5.707171      4.116820
  H      -9.266308     -5.794689      1.546404
  H      -7.643237     -5.092833      1.456406
  H      -8.785255     -3.059165      1.470638
  H     -10.237997     -3.754882      2.207929
  H      -9.391499     -3.509430      4.436785
  H      -8.827301     -2.044463      3.631071
  H      -6.993313     -3.006516      4.946228
  H      -6.606766     -3.088858      3.216510
  H      -2.361736      4.824221      7.337083
  H      -1.714805      4.236878      5.801589
  H      -0.722129      4.120422      7.275674
  H      -2.363791      2.455145      8.254681
  H      -3.373208      2.572001      6.800783
  H      -0.472139      1.553752      6.888509
  H      -1.463173      1.684911      5.437806
  H      -4.853720     -3.220649      5.819261
  H      -0.492640     -2.978393      5.948333
  H      -1.684540     -3.138991      4.694969
  H      -3.448107     -3.583045      7.693044
  H      -3.224495     -5.329708      7.947002
  H      -1.197005     -3.123229      8.585590
  H      -2.220640     -3.901845      9.789807
  H      -0.851447     -5.797319      9.914998
  H       0.353425     -4.773690      9.143847
  H      -1.453311     -6.875726      7.891678
  H       0.296956     -6.763735      7.801855
  H      -0.675676     -6.079106      5.624666
  H       0.152091     -4.741137      6.394362
  N      -4.528408     -2.668814      5.018427
  H      -5.286427     -2.062226      4.695326
  H      -3.734458     -2.081971      5.441081
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.858745502622
  N      -2.930494     -3.780042      2.120146
  C      -2.073888     -4.766194      1.461389
  C      -1.866436     -5.972994      2.352404
  N      -3.132251     -6.329083      3.030272
  C      -4.203365     -6.798201      2.134688
  C      -5.535948     -6.650954      2.843866
  N      -5.657296     -5.318357      3.458627
  Mo     -3.899476     -4.381733      3.780404
  N      -2.956719     -5.087514      5.367320
  C      -3.226935     -6.525607      5.497775
  C      -2.888756     -7.244964      4.184431
  H      -4.286210     -6.704592      5.748710
  H      -2.639640     -6.975452      6.309426
  H      -3.487862     -8.158000      4.063891
  H      -1.831639     -7.538792      4.169310
  H      -6.318016     -6.825160      2.088289
  H      -5.648929     -7.457505      3.596911
  H      -4.194290     -6.162068      1.240554
  H      -4.035506     -7.843788      1.818552
  H      -1.076422     -4.357470      1.229139
  H      -2.507219     -5.081631      0.494885
  H      -1.157794     -5.721062      3.152897
  H      -1.463388     -6.830341      1.782790
  C      -0.548894      2.630418      2.597726
  C      -1.940579      3.103489      2.179175
  C      -3.020741      2.780159      3.199033
  O      -3.066440      1.360072      3.485506
  C      -3.815066      0.620942      2.625510
  O      -4.585904      1.093840      1.790095
  N      -3.626179     -0.712051      2.854604
  C      -4.232545     -1.672039      1.960991
  C      -3.284315     -2.637064      1.221148
  C      -4.077568     -3.143983     -0.040442
  C      -3.280004     -3.058332     -1.344599
  C      -2.828267     -1.615819     -1.640391
  C      -2.353429     -0.878209     -0.359910
  C      -2.024171     -1.865665      0.768287
  C     -10.039295     -1.008803     10.402490
  C     -10.087357     -2.152043      9.388794
  C      -8.694926     -2.578268      8.974202
  O      -8.821513     -3.648894      8.005094
  C      -7.690035     -3.927392      7.300011
  O      -6.633099     -3.310553      7.405655
  N      -7.899040     -4.994938      6.470058
  C      -6.858499     -5.474098      5.588353
  C      -6.986928     -5.045974      4.099553
  C      -8.141218     -5.844498      3.457807
  C      -8.552028     -5.263818      2.107627
  C      -9.192931     -3.869523      2.290563
  C      -8.795542     -3.243385      3.634132
  C      -7.336149     -3.533703      3.981226
  C      -1.695639      4.022928      6.964854
  C      -2.292415      2.641674      7.226899
  C      -1.490837      1.550987      6.538447
  O      -2.094035      0.287151      6.826293
  C      -1.590056     -0.795044      6.094830
  O      -0.636853     -0.613755      5.304426
  N      -2.254874     -1.922275      6.379130
  C      -1.582337     -3.070624      5.801898
  C      -2.018607     -4.473912      6.347803
  C      -2.710286     -4.370948      7.725602
  C      -1.708489     -4.054905      8.838286
  C      -0.651921     -5.175671      9.005899
  C      -0.623786     -6.131322      7.804820
  C      -0.734295     -5.373030      6.482069
  H      -0.260236      3.051056      3.571434
  H       0.208188      2.931167      1.863264
  H      -0.516530      1.537384      2.692038
  H      -2.224212      2.660533      1.212589
  H      -1.945719      4.197861      2.038396
  H      -4.011016      3.106619      2.856813
  H      -2.797660      3.242717      4.169360
  H      -2.867657     -0.982289      3.479449
  H      -4.778869     -1.068417      1.227115
  H      -4.987558     -2.286384      2.487757
  H      -4.423908     -4.173547      0.142674
  H      -4.993352     -2.540889     -0.154900
  H      -3.884964     -3.446821     -2.182029
  H      -2.396445     -3.715110     -1.275475
  H      -2.020575     -1.644669     -2.388265
  H      -3.659178     -1.057034     -2.104884
  H      -3.132016     -0.177281     -0.019176
  H      -1.468350     -0.258884     -0.572232
  H      -1.263061     -2.572775      0.407535
  H      -1.581336     -1.347974      1.634692
  H      -9.531750     -0.124795      9.981280
  H      -9.498128     -1.301143     11.316464
  H     -11.052879     -0.708426     10.699462
  H     -10.642582     -1.840856      8.488975
  H     -10.624113     -3.016804      9.815066
  H      -8.119605     -2.951331      9.831159
  H      -8.130555     -1.754309      8.521126
  H      -8.807176     -5.446258      6.497241
  H      -6.805650     -6.571818      5.644978
  H      -5.915902     -5.081297      5.985376
  H      -7.889438     -6.910216      3.388649
  H      -9.000576     -5.792469      4.146126
  H      -9.240939     -5.943339      1.588746
  H      -7.656536     -5.182548      1.471153
  H      -8.881488     -3.209381      1.469072
  H     -10.287924     -3.941823      2.232583
  H      -9.447682     -3.616075      4.437844
  H      -8.950037     -2.155218      3.605406
  H      -7.081151     -3.015393      4.911928
  H      -6.702004     -3.119649      3.184428
  H      -2.286644      4.812071      7.447154
  H      -1.662368      4.248475      5.888283
  H      -0.659117      4.087843      7.341598
  H      -2.322007      2.442409      8.305821
  H      -3.334398      2.604656      6.870858
  H      -0.442339      1.556968      6.888373
  H      -1.463841      1.708296      5.453816
  H      -4.856658     -3.198759      5.812017
  H      -0.493312     -2.963055      5.940189
  H      -1.689904     -3.121692      4.685628
  H      -3.467649     -3.577302      7.683204
  H      -3.230508     -5.323765      7.937873
  H      -1.224502     -3.091151      8.590382
  H      -2.249132     -3.887805      9.789842
  H      -0.850609     -5.759738      9.917491
  H       0.342587     -4.728637      9.137776
  H      -1.450939     -6.850795      7.900697
  H       0.299334     -6.732170      7.811937
  H      -0.680564     -6.069253      5.633528
  H       0.148821     -4.729295      6.387404
  N      -4.522585     -2.647376      5.012443
  H      -5.272146     -2.033871      4.686841
  H      -3.724757     -2.068589      5.439332
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.858934774821
  N      -2.938447     -3.756347      2.114145
  C      -2.089251     -4.739641      1.435944
  C      -1.866375     -5.950802      2.320252
  N      -3.123415     -6.315958      3.016715
  C      -4.207492     -6.796347      2.135390
  C      -5.535356     -6.653508      2.863357
  N      -5.656565     -5.315919      3.464748
  Mo     -3.898661     -4.373007      3.777339
  N      -2.946855     -5.076829      5.361887
  C      -3.199500     -6.517291      5.489915
  C      -2.854915     -7.229012      4.173101
  H      -4.255822     -6.709572      5.741689
  H      -2.605623     -6.961289      6.301421
  H      -3.437146     -8.155905      4.057215
  H      -1.789230     -7.501451      4.152834
  H      -6.330538     -6.842071      2.120415
  H      -5.631128     -7.450957      3.629031
  H      -4.214709     -6.163875      1.235099
  H      -4.038870     -7.842782      1.822527
  H      -1.092591     -4.329735      1.187212
  H      -2.540438     -5.049668      0.471419
  H      -1.146477     -5.700088      3.111225
  H      -1.468381     -6.803313      1.741192
  C      -0.488972      2.587778      2.595453
  C      -1.880889      3.090176      2.210130
  C      -2.947716      2.768091      3.246338
  O      -3.014725      1.345015      3.510822
  C      -3.787315      0.631222      2.650768
  O      -4.539368      1.122875      1.813115
  N      -3.617137     -0.705422      2.862119
  C      -4.240689     -1.652740      1.965272
  C      -3.307690     -2.627033      1.214743
  C      -4.114660     -3.164014     -0.021095
  C      -3.329199     -3.107083     -1.331884
  C      -2.888109     -1.676337     -1.668482
  C      -2.396889     -0.911502     -0.417828
  C      -2.056338     -1.867796      0.725200
  C     -10.109616     -1.071852     10.398653
  C     -10.123376     -2.203245      9.377040
  C      -8.713806     -2.598023      8.967723
  O      -8.827524     -3.688265      8.010933
  C      -7.691156     -3.973516      7.316747
  O      -6.635149     -3.354869      7.420934
  N      -7.900696     -5.022006      6.479781
  C      -6.860317     -5.486659      5.588841
  C      -6.986046     -5.042510      4.102847
  C      -8.138392     -5.834249      3.447294
  C      -8.538172     -5.244421      2.096162
  C      -9.171957     -3.846852      2.281306
  C      -8.785996     -3.232848      3.636720
  C      -7.330021     -3.527420      3.995369
  C      -1.649574      4.024335      6.972677
  C      -2.268608      2.654208      7.247835
  C      -1.487576      1.548444      6.556824
  O      -2.106964      0.293180      6.847742
  C      -1.605329     -0.777067      6.103037
  O      -0.651354     -0.584870      5.317981
  N      -2.265323     -1.907356      6.375727
  C      -1.586193     -3.050669      5.795312
  C      -2.016673     -4.451714      6.343204
  C      -2.717579     -4.333248      7.711023
  C      -1.718378     -4.006968      8.821193
  C      -0.665978     -5.120853      9.018718
  C      -0.631256     -6.086858      7.827914
  C      -0.727625     -5.341388      6.495117
  H      -0.177610      2.988408      3.572488
  H       0.259776      2.891271      1.849768
  H      -0.469280      1.491672      2.672940
  H      -2.187929      2.667484      1.239766
  H      -1.871796      4.186002      2.085157
  H      -3.937846      3.120798      2.928112
  H      -2.698645      3.208364      4.221086
  H      -2.865949     -0.991883      3.481873
  H      -4.787071     -1.041509      1.240615
  H      -4.996024     -2.263918      2.492711
  H      -4.452481     -4.189239      0.189572
  H      -5.034051     -2.569326     -0.137953
  H      -3.938239     -3.517374     -2.149264
  H      -2.442806     -3.755231     -1.257275
  H      -2.093828     -1.716887     -2.430604
  H      -3.727386     -1.134357     -2.125985
  H      -3.167504     -0.200932     -0.082946
  H      -1.513720     -0.303137     -0.659626
  H      -1.298047     -2.578304      0.369858
  H      -1.607823     -1.331295      1.567602
  H      -9.614245     -0.177180      9.997809
  H      -9.571008     -1.365524     11.310889
  H     -11.135663     -0.789131     10.682966
  H     -10.686344     -1.892762      8.482983
  H     -10.641970     -3.082429      9.785010
  H      -8.115915     -2.949150      9.830615
  H      -8.171780     -1.758834      8.500024
  H      -8.812756     -5.465767      6.499174
  H      -6.805936     -6.588126      5.632514
  H      -5.917786     -5.094466      5.991440
  H      -7.888529     -6.900500      3.373346
  H      -9.002537     -5.785211      4.130630
  H      -9.228841     -5.918324      1.569839
  H      -7.638397     -5.164917      1.464955
  H      -8.845563     -3.181383      1.467574
  H     -10.267761     -3.912961      2.207940
  H      -9.446338     -3.613777      4.431903
  H      -8.938343     -2.143465      3.616669
  H      -7.081269     -3.017295      4.933235
  H      -6.688809     -3.106244      3.207271
  H      -2.223062      4.834244      7.450201
  H      -1.607475      4.231360      5.891221
  H      -0.624604      4.075222      7.351244
  H      -2.294840      2.467011      8.337149
  H      -3.311050      2.622365      6.897763
  H      -0.441767      1.544180      6.903371
  H      -1.460887      1.696858      5.463746
  H      -4.869567     -3.198956      5.811627
  H      -0.498099     -2.937729      5.933551
  H      -1.695651     -3.102252      4.680186
  H      -3.476027     -3.541477      7.650739
  H      -3.238284     -5.277606      7.932621
  H      -1.231807     -3.062971      8.557753
  H      -2.257837     -3.818910      9.755826
  H      -0.874835     -5.689923      9.935766
  H       0.332724     -4.673373      9.155440
  H      -1.462822     -6.804918      7.920672
  H       0.292993     -6.686726      7.851563
  H      -0.663211     -6.043101      5.650454
  H       0.157992     -4.692892      6.406412
  N      -4.529141     -2.647650      5.021543
  H      -5.274648     -2.036738      4.706220
  H      -3.731308     -2.070284      5.452795
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.859779989183
  N      -2.935478     -3.777064      2.108295
  C      -2.088138     -4.764500      1.437867
  C      -1.863978     -5.968973      2.329374
  N      -3.119653     -6.330478      3.026396
  C      -4.200276     -6.816171      2.147849
  C      -5.526615     -6.672384      2.870277
  N      -5.652565     -5.331068      3.464758
  Mo     -3.897615     -4.384655      3.772381
  N      -2.949607     -5.076075      5.362503
  C      -3.205815     -6.516324      5.497376
  C      -2.853579     -7.235379      4.187232
  H      -4.264379     -6.704653      5.743688
  H      -2.617915     -6.956512      6.314825
  H      -3.431119     -8.164616      4.073510
  H      -1.788648     -7.503794      4.172967
  H      -6.315598     -6.865945      2.126347
  H      -5.623899     -7.467563      3.636798
  H      -4.207108     -6.187556      1.247715
  H      -4.029581     -7.863446      1.839201
  H      -1.094095     -4.355268      1.187625
  H      -2.537942     -5.081553      0.477904
  H      -1.145389     -5.710947      3.119068
  H      -1.464278     -6.825776      1.756800
  C      -0.504422      2.633597      2.645839
  C      -1.902826      3.109385      2.249308
  C      -2.974465      2.760707      3.272934
  O      -3.026233      1.331766      3.518458
  C      -3.785364      0.616128      2.646422
  O      -4.529161      1.107746      1.803973
  N      -3.615196     -0.722346      2.850836
  C      -4.233083     -1.669571      1.951745
  C      -3.303111     -2.648788      1.203639
  C      -4.120579     -3.183097     -0.027251
  C      -3.350168     -3.119854     -1.347220
  C      -2.910970     -1.686162     -1.680036
  C      -2.393560     -0.930952     -0.431887
  C      -2.049829     -1.894799      0.706632
  C     -10.034992     -0.972741     10.368204
  C     -10.080103     -2.121178      9.359202
  C      -8.688485     -2.547686      8.941389
  O      -8.820931     -3.634431      7.987336
  C      -7.688982     -3.932383      7.292044
  O      -6.629000     -3.319156      7.389216
  N      -7.903073     -5.001001      6.474431
  C      -6.865890     -5.484048      5.590183
  C      -6.983544     -5.050675      4.099725
  C      -8.141019     -5.841190      3.449696
  C      -8.538120     -5.258424      2.093954
  C      -9.164150     -3.854763      2.267540
  C      -8.774655     -3.232942      3.617528
  C      -7.319239     -3.533959      3.978848
  C      -1.739399      4.025125      7.046815
  C      -2.331686      2.637884      7.285013
  C      -1.522419      1.561562      6.584089
  O      -2.127178      0.292225      6.848270
  C      -1.603005     -0.777333      6.115838
  O      -0.630249     -0.583230      5.354479
  N      -2.273622     -1.908377      6.366340
  C      -1.587892     -3.050063      5.790875
  C      -2.011626     -4.455101      6.336881
  C      -2.693503     -4.346635      7.712660
  C      -1.683998     -4.036651      8.818345
  C      -0.630127     -5.155729      8.992218
  C      -0.612021     -6.111137      7.791414
  C      -0.722734     -5.348089      6.465895
  H      -0.206949      3.042793      3.623134
  H       0.244567      2.948310      1.904890
  H      -0.465651      1.537943      2.727332
  H      -2.191832      2.684763      1.274193
  H      -1.914476      4.206686      2.129405
  H      -3.966530      3.104426      2.950956
  H      -2.738717      3.193603      4.254708
  H      -2.868256     -1.010444      3.484823
  H      -4.775873     -1.057939      1.223457
  H      -4.989694     -2.280450      2.478975
  H      -4.455881     -4.209666      0.183369
  H      -5.041740     -2.588333     -0.132365
  H      -3.970527     -3.524215     -2.160943
  H      -2.463783     -3.771163     -1.288099
  H      -2.131938     -1.721971     -2.457855
  H      -3.758857     -1.137584     -2.117108
  H      -3.151500     -0.210551     -0.086892
  H      -1.504893     -0.332726     -0.682989
  H      -1.297530     -2.609529      0.344711
  H      -1.591133     -1.362331      1.548923
  H      -9.526183     -0.094027      9.945525
  H      -9.499729     -1.260609     11.285160
  H     -11.047661     -0.666912     10.660242
  H     -10.639421     -1.816036      8.460492
  H     -10.611010     -2.985450      9.789722
  H      -8.102796     -2.905711      9.801346
  H      -8.131482     -1.727101      8.470551
  H      -8.818667     -5.440329      6.497300
  H      -6.824842     -6.584090      5.642867
  H      -5.920600     -5.101305      5.993550
  H      -7.897561     -6.909816      3.384935
  H      -9.005185     -5.782052      4.132159
  H      -9.233678     -5.932177      1.572853
  H      -7.637539     -5.189508      1.462051
  H      -8.833203     -3.196846      1.449030
  H     -10.261091     -3.914270      2.193972
  H      -9.438125     -3.603036      4.415268
  H      -8.920459     -2.142683      3.587945
  H      -7.065546     -3.016544      4.911515
  H      -6.675373     -3.123073      3.186576
  H      -2.329900      4.804359      7.546565
  H      -1.709244      4.271650      5.975298
  H      -0.704497      4.081150      7.422122
  H      -2.361711      2.421599      8.363112
  H      -3.373702      2.599066      6.925644
  H      -0.474813      1.563060      6.940904
  H      -1.490017      1.737024      5.499217
  H      -4.885299     -3.201977      5.791624
  H      -0.500821     -2.931229      5.929867
  H      -1.696464     -3.105290      4.675483
  H      -3.445642     -3.549666      7.665291
  H      -3.215652     -5.291749      7.931806
  H      -1.202550     -3.084650      8.562958
  H      -2.213035     -3.862926      9.762099
  H      -0.824058     -5.735654      9.908944
  H       0.368313     -4.708271      9.118713
  H      -1.442091     -6.830716      7.887553
  H       0.309659     -6.713282      7.798675
  H      -0.667410     -6.042293      5.610342
  H       0.161200     -4.695825      6.375321
  N      -4.531297     -2.652820      5.000514
  H      -5.272398     -2.033881      4.672276
  H      -3.732726     -2.081461      5.443346
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.860020472341
  N      -2.934114     -3.792275      2.103827
  C      -2.088558     -4.781715      1.433910
  C      -1.861188     -5.983943      2.326999
  N      -3.114535     -6.344727      3.026490
  C      -4.194225     -6.830989      2.149587
  C      -5.519733     -6.688523      2.871289
  N      -5.651068     -5.344479      3.463103
  Mo     -3.895974     -4.398874      3.770178
  N      -2.949161     -5.090066      5.362277
  C      -3.202390     -6.531138      5.494773
  C      -2.846490     -7.248152      4.185759
  H      -4.261470     -6.719828      5.738212
  H      -2.615667     -6.970447      6.313274
  H      -3.419483     -8.179046      4.070602
  H      -1.781078     -7.512060      4.172301
  H      -6.305723     -6.885283      2.126706
  H      -5.615134     -7.483729      3.638676
  H      -4.201963     -6.201501      1.251210
  H      -4.021732     -7.878009      1.840527
  H      -1.096119     -4.373515      1.181493
  H      -2.539874     -5.100811      0.477052
  H      -1.141545     -5.722819      3.114634
  H      -1.461370     -6.841966      1.755934
  C      -0.489208      2.648665      2.670300
  C      -1.881602      3.095157      2.231602
  C      -2.970659      2.750786      3.232830
  O      -3.015789      1.326319      3.489528
  C      -3.777874      0.602902      2.626973
  O      -4.536520      1.090035      1.791747
  N      -3.605530     -0.734652      2.840601
  C      -4.230400     -1.682319      1.947374
  C      -3.305206     -2.662071      1.198676
  C      -4.135914     -3.187116     -0.029967
  C      -3.388483     -3.100473     -1.363080
  C      -2.959267     -1.657209     -1.677064
  C      -2.413333     -0.921789     -0.423546
  C      -2.057008     -1.902855      0.700009
  C     -10.015894     -0.924412     10.350053
  C     -10.068839     -2.070161      9.340465
  C      -8.678744     -2.488772      8.908194
  O      -8.814834     -3.590104      7.966147
  C      -7.682179     -3.916184      7.282086
  O      -6.615838     -3.324089      7.386201
  N      -7.900673     -4.989250      6.471655
  C      -6.868348     -5.489059      5.590873
  C      -6.981597     -5.061068      4.098274
  C      -8.143221     -5.850426      3.451963
  C      -8.539032     -5.271206      2.093630
  C      -9.159282     -3.863314      2.261073
  C      -8.766839     -3.237582      3.608146
  C      -7.311530     -3.543000      3.970288
  C      -1.769585      4.014956      7.113929
  C      -2.361615      2.621566      7.332063
  C      -1.544069      1.548514      6.632234
  O      -2.153627      0.276424      6.870147
  C      -1.608480     -0.787429      6.142370
  O      -0.616085     -0.586526      5.409475
  N      -2.282753     -1.921512      6.369600
  C      -1.590478     -3.058393      5.792433
  C      -2.008382     -4.467889      6.335793
  C      -2.692618     -4.375803      7.717933
  C      -1.693219     -4.031711      8.822686
  C      -0.594402     -5.115704      8.970829
  C      -0.567128     -6.087792      7.784344
  C      -0.712264     -5.350935      6.455907
  H      -0.214024      3.089681      3.639290
  H       0.269574      2.948316      1.937506
  H      -0.442001      1.559109      2.783656
  H      -2.143274      2.648391      1.259722
  H      -1.904871      4.188375      2.091978
  H      -3.957482      3.080591      2.885409
  H      -2.759284      3.197571      4.213871
  H      -2.860607     -1.022861      3.478078
  H      -4.772159     -1.068980      1.218636
  H      -4.986300     -2.292945      2.474694
  H      -4.462353     -4.219144      0.172598
  H      -5.062665     -2.595757     -0.113504
  H      -4.023598     -3.492413     -2.175347
  H      -2.499555     -3.753242     -1.332515
  H      -2.199375     -1.676606     -2.473760
  H      -3.820137     -1.100571     -2.084472
  H      -3.159772     -0.199749     -0.057775
  H      -1.524411     -0.326621     -0.680221
  H      -1.308573     -2.615243      0.323093
  H      -1.588565     -1.379681      1.549224
  H      -9.516749     -0.039979      9.922906
  H      -9.464791     -1.212408     11.258153
  H     -11.027818     -0.627837     10.656003
  H     -10.639798     -1.765598      8.449127
  H     -10.592016     -2.937876      9.775386
  H      -8.073869     -2.832882      9.767414
  H      -8.136413     -1.662338      8.419874
  H      -8.820378     -5.404291      6.485771
  H      -6.841896     -6.588106      5.649631
  H      -5.919842     -5.115787      5.994475
  H      -7.904267     -6.920610      3.392371
  H      -9.006927     -5.785056      4.134241
  H      -9.238591     -5.944372      1.575774
  H      -7.638296     -5.209457      1.460924
  H      -8.825295     -3.209556      1.439976
  H     -10.256889     -3.918289      2.187457
  H      -9.431813     -3.601447      4.407631
  H      -8.908445     -2.146538      3.573376
  H      -7.053746     -3.021472      4.900172
  H      -6.666358     -3.137634      3.175430
  H      -2.362778      4.788830      7.620099
  H      -1.735570      4.274579      6.044028
  H      -0.737129      4.070395      7.498419
  H      -2.405111      2.395169      8.407735
  H      -3.397433      2.585968      6.959711
  H      -0.506232      1.543168      7.007869
  H      -1.489831      1.735141      5.553304
  H      -4.894651     -3.215480      5.785317
  H      -0.504343     -2.933943      5.931188
  H      -1.700933     -3.112767      4.675504
  H      -3.470795     -3.602374      7.679205
  H      -3.186310     -5.340421      7.935931
  H      -1.246250     -3.048524      8.580330
  H      -2.234466     -3.892428      9.780156
  H      -0.744984     -5.691422      9.895037
  H       0.387478     -4.634700      9.063300
  H      -1.377379     -6.822557      7.903766
  H       0.367905     -6.670882      7.784207
  H      -0.665021     -6.057773      5.617198
  H       0.161013     -4.699945      6.335455
  N      -4.530125     -2.667064      4.995530
  H      -5.266432     -2.039593      4.665209
  H      -3.729427     -2.101489      5.447600
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.860792575809
  N      -2.936977     -3.790390      2.096572
  C      -2.095018     -4.780935      1.423838
  C      -1.858551     -5.979402      2.320250
  N      -3.106770     -6.342278      3.028342
  C      -4.190234     -6.837721      2.159949
  C      -5.512779     -6.698141      2.889513
  N      -5.648025     -5.349182      3.465040
  Mo     -3.894938     -4.397534      3.766711
  N      -2.947396     -5.079940      5.362246
  C      -3.192709     -6.521531      5.497801
  C      -2.828990     -7.238931      4.191276
  H      -4.251369     -6.715096      5.739008
  H      -2.605638     -6.954695      6.319710
  H      -3.390929     -8.177491      4.079085
  H      -1.760392     -7.489983      4.179400
  H      -6.304116     -6.909291      2.153254
  H      -5.597235     -7.483659      3.667502
  H      -4.206255     -6.212109      1.257918
  H      -4.015301     -7.885614      1.855568
  H      -1.104503     -4.371941      1.160964
  H      -2.554898     -5.103980      0.471321
  H      -1.134576     -5.712890      3.102493
  H      -1.459290     -6.838263      1.750050
  C      -0.427808      2.627576      2.713627
  C      -1.814135      3.080908      2.266471
  C      -2.912670      2.728438      3.254166
  O      -2.966457      1.301320      3.489844
  C      -3.744325      0.596091      2.626611
  O      -4.506709      1.100608      1.803128
  N      -3.586258     -0.743934      2.831205
  C      -4.230003     -1.681469      1.940463
  C      -3.319128     -2.670285      1.186865
  C      -4.168713     -3.207615     -0.022684
  C      -3.447821     -3.120721     -1.369988
  C      -3.030955     -1.677887     -1.695206
  C      -2.450092     -0.941614     -0.458347
  C      -2.079053     -1.917494      0.663008
  C     -10.021723     -0.925218     10.338947
  C     -10.074812     -2.078267      9.334023
  C      -8.685778     -2.498344      8.901202
  O      -8.820352     -3.591243      7.957567
  C      -7.686424     -3.907923      7.272190
  O      -6.622140     -3.300082      7.368650
  N      -7.903293     -4.987698      6.470147
  C      -6.870319     -5.490629      5.589499
  C      -6.978529     -5.061424      4.096172
  C      -8.140878     -5.848495      3.446680
  C      -8.531105     -5.270080      2.085691
  C      -9.144776     -3.858104      2.247661
  C      -8.755806     -3.232215      3.596187
  C      -7.302461     -3.541820      3.964615
  C      -1.794749      4.013972      7.153437
  C      -2.391317      2.620961      7.354600
  C      -1.572880      1.555825      6.645344
  O      -2.189916      0.285341      6.864048
  C      -1.623434     -0.773760      6.146703
  O      -0.612999     -0.566882      5.441646
  N      -2.299440     -1.910505      6.354791
  C      -1.597379     -3.042724      5.782327
  C      -2.005613     -4.451259      6.329916
  C      -2.686051     -4.355200      7.711857
  C      -1.683717     -4.009205      8.814670
  C      -0.581783     -5.087193      8.966587
  C      -0.556153     -6.062092      7.781047
  C      -0.704954     -5.327682      6.449145
  H      -0.159425      3.063746      3.687880
  H       0.337649      2.929252      1.987316
  H      -0.383948      1.536870      2.821747
  H      -2.067344      2.644150      1.286971
  H      -1.834636      4.175026      2.137236
  H      -3.894759      3.068461      2.903247
  H      -2.707298      3.160815      4.243102
  H      -2.849867     -1.046051      3.465351
  H      -4.770256     -1.061217      1.217040
  H      -4.987459     -2.288334      2.469847
  H      -4.481706     -4.241219      0.190667
  H      -5.102399     -2.625241     -0.089632
  H      -4.097244     -3.516024     -2.168108
  H      -2.556446     -3.770146     -1.358026
  H      -2.295921     -1.694128     -2.514927
  H      -3.904946     -1.123640     -2.074588
  H      -3.179928     -0.209481     -0.080824
  H      -1.560891     -0.358484     -0.738427
  H      -1.337576     -2.632326      0.278063
  H      -1.597792     -1.390550      1.501559
  H      -9.522465     -0.043566      9.907734
  H      -9.472734     -1.209029     11.250253
  H     -11.032777     -0.624823     10.642483
  H     -10.649467     -1.780108      8.440804
  H     -10.593952     -2.945757      9.776267
  H      -8.087102     -2.846594      9.753884
  H      -8.140935     -1.676879      8.420014
  H      -8.826528     -5.406545      6.485009
  H      -6.852668     -6.590844      5.646509
  H      -5.919697     -5.124313      5.996320
  H      -7.904461     -6.919659      3.389588
  H      -9.006552     -5.780452      4.126337
  H      -9.233604     -5.941255      1.568097
  H      -7.628685     -5.214839      1.454578
  H      -8.802731     -3.206716      1.427223
  H     -10.242719     -3.907596      2.167694
  H      -9.425378     -3.593481      4.393528
  H      -8.893783     -2.140431      3.559366
  H      -7.045064     -3.018864      4.894051
  H      -6.653305     -3.139333      3.171205
  H      -2.382936      4.781583      7.675248
  H      -1.764823      4.289283      6.086609
  H      -0.760785      4.059669      7.533815
  H      -2.438878      2.382229      8.428253
  H      -3.426868      2.591398      6.979510
  H      -0.536872      1.541601      7.026283
  H      -1.511550      1.755924      5.567701
  H      -4.909764     -3.214609      5.772444
  H      -0.512321     -2.909347      5.919420
  H      -1.710211     -3.103678      4.666958
  H      -3.463958     -3.582060      7.668808
  H      -3.179842     -5.317293      7.934180
  H      -1.239940     -3.029350      8.569494
  H      -2.221683     -3.869293      9.769059
  H      -0.728231     -5.659515      9.894928
  H       0.401482     -4.601073      9.055244
  H      -1.364599     -6.801115      7.903387
  H       0.381537     -6.641165      7.781186
  H      -0.656203     -6.035941      5.609918
  H       0.167462     -4.671434      6.327376
  N      -4.534812     -2.667193      4.988083
  H      -5.265248     -2.034708      4.658940
  H      -3.733732     -2.106086      5.450328
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.861374428404
  N      -2.941906     -3.794499      2.087068
  C      -2.106335     -4.788878      1.411366
  C      -1.864983     -5.983335      2.311866
  N      -3.108693     -6.343808      3.031166
  C      -4.196246     -6.848491      2.170677
  C      -5.515355     -6.705602      2.905608
  N      -5.653134     -5.349790      3.463244
  Mo     -3.898680     -4.395639      3.760071
  N      -2.957066     -5.067112      5.363943
  C      -3.194733     -6.509337      5.504609
  C      -2.824382     -7.231025      4.200463
  H      -4.253090     -6.707305      5.746041
  H      -2.605388     -6.933952      6.330786
  H      -3.377591     -8.175688      4.092613
  H      -1.753609     -7.472123      4.190873
  H      -6.312435     -6.930102      2.176820
  H      -5.591245     -7.480558      3.694101
  H      -4.216925     -6.230448      1.263310
  H      -4.021695     -7.898621      1.874638
  H      -1.116830     -4.382349      1.137527
  H      -2.575995     -5.115062      0.462595
  H      -1.134957     -5.714480      3.087296
  H      -1.469884     -6.843958      1.741998
  C      -0.412152      2.617502      2.777853
  C      -1.797503      3.096978      2.350915
  C      -2.897559      2.710898      3.329472
  O      -2.950843      1.274734      3.519570
  C      -3.731457      0.590596      2.640999
  O      -4.466045      1.110550      1.807336
  N      -3.586151     -0.755070      2.824540
  C      -4.231265     -1.682665      1.928572
  C      -3.325131     -2.676681      1.174602
  C      -4.180489     -3.221815     -0.026588
  C      -3.470762     -3.127318     -1.378485
  C      -3.054995     -1.683436     -1.707925
  C      -2.447399     -0.954118     -0.483579
  C      -2.081129     -1.931913      0.639187
  C      -9.966155     -0.863008     10.317001
  C     -10.031154     -2.011137      9.310905
  C      -8.647195     -2.430803      8.860981
  O      -8.798504     -3.540860      7.936813
  C      -7.671613     -3.877079      7.251519
  O      -6.600419     -3.287269      7.340845
  N      -7.901431     -4.962919      6.466287
  C      -6.875922     -5.482731      5.588402
  C      -6.983709     -5.067072      4.091835
  C      -8.131169     -5.876570      3.450260
  C      -8.524786     -5.325452      2.083331
  C      -9.157658     -3.923120      2.228351
  C      -8.783671     -3.275071      3.569028
  C      -7.329138     -3.557396      3.942304
  C      -1.848786      4.015828      7.197711
  C      -2.446125      2.618490      7.365623
  C      -1.610782      1.564663      6.662054
  O      -2.239026      0.292606      6.848162
  C      -1.630022     -0.762277      6.160640
  O      -0.587870     -0.547683      5.506470
  N      -2.311393     -1.902498      6.336667
  C      -1.601935     -3.032138      5.769465
  C      -2.004603     -4.440062      6.319257
  C      -2.663804     -4.337619      7.704782
  C      -1.642234     -4.009671      8.795568
  C      -0.552604     -5.096749      8.945800
  C      -0.558032     -6.069875      7.759578
  C      -0.709809     -5.326544      6.424605
  H      -0.146430      3.013793      3.773217
  H       0.356770      2.949513      2.060004
  H      -0.368200      1.518459      2.840650
  H      -2.052011      2.699308      1.352648
  H      -1.814485      4.196034      2.260871
  H      -3.880376      3.065710      2.989943
  H      -2.691913      3.110483      4.332236
  H      -2.864792     -1.068523      3.470422
  H      -4.769661     -1.060092      1.205663
  H      -4.989013     -2.289271      2.457301
  H      -4.481003     -4.259186      0.189082
  H      -5.120643     -2.649996     -0.083535
  H      -4.128354     -3.520278     -2.170538
  H      -2.579710     -3.776306     -1.377559
  H      -2.336709     -1.695279     -2.540679
  H      -3.934814     -1.126336     -2.066844
  H      -3.159946     -0.209111     -0.102845
  H      -1.550291     -0.387283     -0.776653
  H      -1.346867     -2.652422      0.254151
  H      -1.591267     -1.405993      1.470580
  H      -9.467935      0.016568      9.884600
  H      -9.411682     -1.152050     11.221213
  H     -10.973739     -0.559385     10.630222
  H     -10.615896     -1.710942      8.427285
  H     -10.544883     -2.877451      9.757082
  H      -8.029770     -2.762431      9.712625
  H      -8.114247     -1.611198      8.353999
  H      -8.830886     -5.373601      6.486531
  H      -6.871839     -6.582475      5.655792
  H      -5.922025     -5.126358      5.995641
  H      -7.878250     -6.943492      3.406708
  H      -8.999073     -5.811806      4.127587
  H      -9.215518     -6.012069      1.575876
  H      -7.623142     -5.267739      1.452265
  H      -8.822723     -3.280004      1.402309
  H     -10.251770     -3.988092      2.147496
  H      -9.449254     -3.634960      4.368669
  H      -8.938487     -2.187881      3.519413
  H      -7.083316     -3.019428      4.863350
  H      -6.686026     -3.157048      3.145590
  H      -2.441184      4.775702      7.727349
  H      -1.806119      4.310134      6.138042
  H      -0.823640      4.053069      7.592845
  H      -2.515556      2.363704      8.435251
  H      -3.473590      2.589260      6.966958
  H      -0.583529      1.543112      7.068985
  H      -1.524472      1.782111      5.585771
  H      -4.924361     -3.212620      5.756312
  H      -0.517093     -2.893577      5.904133
  H      -1.721215     -3.097895      4.656450
  H      -3.430189     -3.554256      7.662829
  H      -3.165597     -5.290369      7.935335
  H      -1.193461     -3.045426      8.541209
  H      -2.159131     -3.860071      9.745422
  H      -0.690991     -5.664199      9.881142
  H       0.439814     -4.620047      9.020808
  H      -1.374331     -6.802487      7.888460
  H       0.372121     -6.658765      7.753486
  H      -0.676212     -6.033652      5.578581
  H       0.170692     -4.672387      6.299651
  N      -4.537469     -2.667163      4.977948
  H      -5.258618     -2.024759      4.655628
  H      -3.731484     -2.113661      5.451575
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.862232768683
  N      -2.940282     -3.787927      2.091705
  C      -2.102133     -4.781086      1.415471
  C      -1.859611     -5.977396      2.313763
  N      -3.103172     -6.341040      3.032766
  C      -4.189349     -6.845146      2.169883
  C      -5.509821     -6.703412      2.902432
  N      -5.651724     -5.345982      3.460677
  Mo     -3.897748     -4.394268      3.763192
  N      -2.960743     -5.069913      5.370208
  C      -3.194025     -6.513343      5.505520
  C      -2.817934     -7.229937      4.200276
  H      -4.252307     -6.714002      5.742983
  H      -2.606152     -6.938674      6.332399
  H      -3.366457     -8.176667      4.088651
  H      -1.745692     -7.466454      4.192431
  H      -6.303804     -6.928098      2.171186
  H      -5.585406     -7.480169      3.690159
  H      -4.208505     -6.225405      1.263914
  H      -4.013160     -7.894917      1.872680
  H      -1.113544     -4.373181      1.143440
  H      -2.569866     -5.105391      0.465917
  H      -1.130074     -5.708951      3.089405
  H      -1.462624     -6.836151      1.742411
  C      -0.382397      2.606886      2.782551
  C      -1.756324      3.088537      2.324058
  C      -2.875392      2.716842      3.283989
  O      -2.933397      1.285149      3.490285
  C      -3.714330      0.595550      2.617114
  O      -4.438802      1.109308      1.771301
  N      -3.580108     -0.747548      2.816693
  C      -4.231680     -1.677619      1.927319
  C      -3.333047     -2.681052      1.174339
  C      -4.200120     -3.244746     -0.008388
  C      -3.510957     -3.155503     -1.369839
  C      -3.108684     -1.714615     -1.714666
  C      -2.473277     -0.979173     -0.509614
  C      -2.095625     -1.945962      0.614640
  C      -9.968759     -0.851928     10.305531
  C     -10.036698     -2.005150      9.303809
  C      -8.653053     -2.424647      8.850106
  O      -8.801547     -3.536058      7.931343
  C      -7.673816     -3.871711      7.246115
  O      -6.603458     -3.269498      7.328872
  N      -7.903368     -4.961562      6.464570
  C      -6.877383     -5.484731      5.584708
  C      -6.981733     -5.062138      4.088719
  C      -8.134090     -5.863537      3.440565
  C      -8.518271     -5.305381      2.071382
  C      -9.141595     -3.897812      2.215907
  C      -8.771578     -3.258228      3.563934
  C      -7.319400     -3.548705      3.945149
  C      -1.881950      4.005005      7.258265
  C      -2.486846      2.608894      7.405784
  C      -1.643646      1.555301      6.709786
  O      -2.283111      0.285502      6.867340
  C      -1.642572     -0.764631      6.200323
  O      -0.576492     -0.543330      5.589570
  N      -2.324346     -1.907782      6.349698
  C      -1.606662     -3.030715      5.779465
  C      -2.002027     -4.444492      6.322428
  C      -2.651004     -4.353016      7.716037
  C      -1.625640     -4.006532      8.794807
  C      -0.509377     -5.072038      8.921998
  C      -0.520243     -6.055304      7.744962
  C      -0.702068     -5.324855      6.410365
  H      -0.135540      3.009427      3.779914
  H       0.401367      2.929758      2.078245
  H      -0.344213      1.508988      2.852757
  H      -1.994354      2.683168      1.325647
  H      -1.766628      4.185958      2.222810
  H      -3.850520      3.067424      2.919458
  H      -2.689336      3.129819      4.284706
  H      -2.872733     -1.062581      3.479124
  H      -4.768052     -1.055776      1.202612
  H      -4.991479     -2.279547      2.457831
  H      -4.485931     -4.282472      0.220045
  H      -5.147366     -2.684110     -0.054814
  H      -4.177996     -3.555926     -2.147143
  H      -2.616717     -3.798574     -1.380919
  H      -2.411564     -1.727306     -2.566059
  H      -3.998562     -1.163002     -2.051033
  H      -3.171708     -0.223570     -0.122179
  H      -1.576220     -0.424752     -0.823885
  H      -1.367168     -2.671425      0.226363
  H      -1.595281     -1.412817      1.432348
  H      -9.477861      0.030567      9.867500
  H      -9.403510     -1.137450     11.206543
  H     -10.976830     -0.552076     10.624440
  H     -10.627374     -1.709245      8.422683
  H     -10.545553     -2.870306      9.755795
  H      -8.033970     -2.752398      9.696969
  H      -8.123460     -1.608294      8.342724
  H      -8.835301     -5.370191      6.483900
  H      -6.884585     -6.585841      5.647044
  H      -5.920587     -5.135182      5.995876
  H      -7.888325     -6.932565      3.396084
  H      -9.004518     -5.795006      4.114702
  H      -9.212962     -5.986586      1.558285
  H      -7.612737     -5.252350      1.444621
  H      -8.794586     -3.252252      1.393821
  H     -10.237369     -3.955187      2.125346
  H      -9.443807     -3.620620      4.358890
  H      -8.920729     -2.168941      3.518903
  H      -7.075711     -3.015885      4.871550
  H      -6.669344     -3.145197      3.154210
  H      -2.472465      4.761943      7.795417
  H      -1.832378      4.309850      6.200436
  H      -0.859982      4.035407      7.660592
  H      -2.577348      2.347589      8.472643
  H      -3.504877      2.585676      6.988667
  H      -0.628056      1.524355      7.139316
  H      -1.530242      1.781737      5.638489
  H      -4.938268     -3.219072      5.762352
  H      -0.523089     -2.885376      5.915202
  H      -1.727945     -3.091859      4.664866
  H      -3.432046     -3.582632      7.685436
  H      -3.132695     -5.316041      7.950123
  H      -1.200577     -3.028882      8.542023
  H      -2.137998     -3.874074      9.753983
  H      -0.613261     -5.634618      9.863099
  H       0.472934     -4.576082      8.967121
  H      -1.322941     -6.797346      7.894096
  H       0.417321     -6.632740      7.726369
  H      -0.677888     -6.038735      5.571465
  H       0.170784     -4.668913      6.263614
  N      -4.538412     -2.673086      4.989900
  H      -5.251690     -2.019416      4.668705
  H      -3.730134     -2.125630      5.473517
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.862982043118
  N      -2.943185     -3.798672      2.087259
  C      -2.101108     -4.790080      1.414882
  C      -1.853212     -5.982188      2.315994
  N      -3.094453     -6.349177      3.034971
  C      -4.176877     -6.856528      2.171995
  C      -5.498676     -6.717862      2.901906
  N      -5.648568     -5.358773      3.454643
  Mo     -3.897341     -4.404867      3.761531
  N      -2.961319     -5.078674      5.372232
  C      -3.186648     -6.522400      5.505809
  C      -2.806157     -7.236112      4.201268
  H      -4.244020     -6.727863      5.741946
  H      -2.597982     -6.945688      6.332828
  H      -3.348358     -8.186071      4.088017
  H      -1.732407     -7.465633      4.194764
  H      -6.288219     -6.948206      2.169728
  H      -5.571732     -7.493001      3.692106
  H      -4.195857     -6.237914      1.265436
  H      -3.995723     -7.906119      1.876399
  H      -1.115622     -4.378927      1.142453
  H      -2.565638     -5.118727      0.467363
  H      -1.124847     -5.708374      3.091044
  H      -1.451610     -6.840627      1.746925
  C      -0.323265      2.544131      2.845199
  C      -1.679084      3.042979      2.353920
  C      -2.822900      2.681498      3.285085
  O      -2.892977      1.252212      3.488313
  C      -3.678906      0.574124      2.611643
  O      -4.417392      1.103650      1.781384
  N      -3.559976     -0.769410      2.812537
  C      -4.233436     -1.688324      1.927973
  C      -3.348015     -2.694462      1.168752
  C      -4.238990     -3.250832     -0.002675
  C      -3.587433     -3.134679     -1.380238
  C      -3.197075     -1.684554     -1.707185
  C      -2.513170     -0.972661     -0.508836
  C      -2.119065     -1.957881      0.595753
  C      -9.942918     -0.817827     10.279713
  C     -10.024003     -1.977762      9.283790
  C      -8.643942     -2.397396      8.818905
  O      -8.795233     -3.518916      7.912841
  C      -7.665200     -3.873625      7.238827
  O      -6.589560     -3.282388      7.328892
  N      -7.899277     -4.961128      6.457798
  C      -6.877777     -5.496071      5.577862
  C      -6.977997     -5.070745      4.081645
  C      -8.137825     -5.864845      3.433072
  C      -8.520780     -5.300235      2.064334
  C      -9.133032     -3.885503      2.209289
  C      -8.755186     -3.248392      3.555591
  C      -7.304498     -3.552557      3.936657
  C      -1.943619      3.995335      7.285916
  C      -2.560015      2.600192      7.408213
  C      -1.700293      1.547497      6.730671
  O      -2.353598      0.280755      6.843610
  C      -1.667445     -0.767920      6.218362
  O      -0.569312     -0.540880      5.671335
  N      -2.349245     -1.915589      6.334339
  C      -1.617049     -3.030171      5.770280
  C      -1.997372     -4.443254      6.317475
  C      -2.642600     -4.350543      7.715757
  C      -1.618239     -3.974299      8.789844
  C      -0.471245     -5.007945      8.906860
  C      -0.470030     -6.006719      7.738382
  C      -0.681189     -5.299853      6.399649
  H      -0.097943      2.936720      3.849414
  H       0.480083      2.858560      2.165855
  H      -0.301743      1.448910      2.908332
  H      -1.898789      2.643269      1.350926
  H      -1.674443      4.140225      2.255220
  H      -3.785511      3.037177      2.896115
  H      -2.658001      3.093888      4.289480
  H      -2.866768     -1.096127      3.479270
  H      -4.768689     -1.058892      1.208173
  H      -4.995744     -2.287537      2.458309
  H      -4.509738     -4.294962      0.216689
  H      -5.193521     -2.698379     -0.015707
  H      -4.275976     -3.521733     -2.148889
  H      -2.691599     -3.777177     -1.426673
  H      -2.532589     -1.681312     -2.584787
  H      -4.100132     -1.124652     -1.999790
  H      -3.186675     -0.208628     -0.092291
  H      -1.615188     -0.429039     -0.838863
  H      -1.402218     -2.684069      0.185455
  H      -1.599422     -1.435178      1.413510
  H      -9.450960      0.058899      9.833903
  H      -9.372969     -1.103137     11.176961
  H     -10.944723     -0.509064     10.605838
  H     -10.627010     -1.687618      8.406509
  H     -10.526001     -2.842557      9.749040
  H      -8.013967     -2.712494      9.663133
  H      -8.124844     -1.582345      8.298413
  H      -8.835717     -5.348334      6.466105
  H      -6.902886     -6.596788      5.639591
  H      -5.916710     -5.159927      5.990149
  H      -7.899449     -6.936349      3.387060
  H      -9.006212     -5.792459      4.108035
  H      -9.222041     -5.976663      1.550686
  H      -7.615779     -5.253903      1.436939
  H      -8.782593     -3.241393      1.387029
  H     -10.229308     -3.934254      2.119841
  H      -9.429489     -3.604222      4.350947
  H      -8.894749     -2.156647      3.508751
  H      -7.054236     -3.018503      4.861737
  H      -6.651364     -3.155073      3.145277
  H      -2.537723      4.752298      7.819150
  H      -1.873486      4.308192      6.230857
  H      -0.929345      4.019073      7.710771
  H      -2.682330      2.330830      8.470522
  H      -3.566563      2.586720      6.961730
  H      -0.704883      1.501377      7.199164
  H      -1.541222      1.787624      5.670926
  H      -4.956308     -3.236157      5.752896
  H      -0.535293     -2.871342      5.902292
  H      -1.744431     -3.098483      4.657469
  H      -3.438967     -3.595909      7.684046
  H      -3.107948     -5.319951      7.958036
  H      -1.215622     -2.980599      8.538713
  H      -2.134250     -3.859709      9.757658
  H      -0.549930     -5.562485      9.855686
  H       0.501435     -4.484334      8.932906
  H      -1.254134     -6.766739      7.906297
  H       0.483137     -6.561023      7.712531
  H      -0.652194     -6.024542      5.571886
  H       0.178742     -4.632385      6.233104
  N      -4.543547     -2.690913      4.987592
  H      -5.246398     -2.023209      4.666598
  H      -3.732779     -2.149896      5.486374
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.863813508199
  N      -2.947619     -3.797454      2.087437
  C      -2.105773     -4.789528      1.415138
  C      -1.853151     -5.978846      2.319118
  N      -3.092400     -6.348161      3.041050
  C      -4.174792     -6.862940      2.180768
  C      -5.496949     -6.723574      2.911012
  N      -5.648771     -5.362060      3.454384
  Mo     -3.900902     -4.402749      3.762102
  N      -2.967831     -5.072001      5.377446
  C      -3.186939     -6.516301      5.512926
  C      -2.800648     -7.230891      4.210218
  H      -4.243571     -6.726746      5.747753
  H      -2.597506     -6.935781      6.341791
  H      -3.337067     -8.184771      4.098408
  H      -1.725506     -7.454089      4.206197
  H      -6.287992     -6.960862      2.181575
  H      -5.567080     -7.492428      3.706690
  H      -4.195598     -6.249926      1.269834
  H      -3.991714     -7.913686      1.890995
  H      -1.121227     -4.377235      1.137961
  H      -2.573111     -5.121387      0.468809
  H      -1.124293     -5.700674      3.092385
  H      -1.449285     -6.837202      1.751478
  C      -0.288341      2.518430      2.887025
  C      -1.637789      3.029757      2.384552
  C      -2.795027      2.670848      3.302345
  O      -2.877522      1.240483      3.499547
  C      -3.664216      0.571749      2.615972
  O      -4.383680      1.108133      1.775269
  N      -3.556862     -0.774404      2.811389
  C      -4.236945     -1.687245      1.926424
  C      -3.359464     -2.699072      1.165496
  C      -4.258352     -3.265899      0.006114
  C      -3.623121     -3.145027     -1.378344
  C      -3.246114     -1.694404     -1.710973
  C      -2.537735     -0.984931     -0.527616
  C      -2.136127     -1.967576      0.575680
  C      -9.904631     -0.769091     10.254995
  C     -10.000363     -1.932049      9.264387
  C      -8.626397     -2.357037      8.787021
  O      -8.789078     -3.488396      7.894282
  C      -7.661297     -3.858573      7.225418
  O      -6.580398     -3.279600      7.317247
  N      -7.901055     -4.951708      6.452675
  C      -6.881845     -5.496605      5.576116
  C      -6.979039     -5.074708      4.077963
  C      -8.134470     -5.873797      3.428325
  C      -8.510105     -5.318497      2.054040
  C      -9.124517     -3.904027      2.186168
  C      -8.758150     -3.260318      3.532580
  C      -7.309351     -3.558578      3.925589
  C      -2.004313      3.993997      7.331983
  C      -2.625039      2.598977      7.428118
  C      -1.746440      1.550061      6.768975
  O      -2.406450      0.283604      6.843013
  C      -1.687028     -0.760993      6.248614
  O      -0.564846     -0.529446      5.756032
  N      -2.369968     -1.911446      6.330285
  C      -1.626290     -3.020246      5.769839
  C      -1.994986     -4.439709      6.312801
  C      -2.618274     -4.359087      7.721635
  C      -1.580632     -3.977609      8.780189
  C      -0.418344     -4.999101      8.867552
  C      -0.442136     -6.002940      7.707729
  C      -0.681324     -5.301775      6.370492
  H      -0.073439      2.898357      3.897218
  H       0.525293      2.834930      2.221252
  H      -0.273992      1.422150      2.939337
  H      -1.849764      2.637876      1.377222
  H      -1.624449      4.128576      2.291857
  H      -3.750956      3.034469      2.903785
  H      -2.638784      3.078537      4.310103
  H      -2.877715     -1.107754      3.490715
  H      -4.768920     -1.055273      1.206815
  H      -5.002262     -2.281387      2.457316
  H      -4.514287     -4.312673      0.229122
  H      -5.219203     -2.724828      0.004736
  H      -4.317031     -3.536381     -2.138606
  H      -2.723917     -3.779826     -1.433401
  H      -2.602421     -1.686408     -2.603570
  H      -4.157048     -1.138653     -1.981643
  H      -3.196033     -0.212857     -0.103979
  H      -1.639972     -0.452430     -0.873704
  H      -1.426725     -2.695939      0.159541
  H      -1.607117     -1.443609      1.384861
  H      -9.414414      0.104951      9.800802
  H      -9.324981     -1.054172     11.146519
  H     -10.901898     -0.455980     10.591396
  H     -10.611068     -1.643325      8.393136
  H     -10.500296     -2.792262      9.738389
  H      -7.985747     -2.661868      9.628436
  H      -8.113780     -1.546721      8.250451
  H      -8.841504     -5.333116      6.459267
  H      -6.916645     -6.596679      5.640702
  H      -5.918425     -5.168079      5.989824
  H      -7.893429     -6.944782      3.389631
  H      -9.006856     -5.798998      4.098570
  H      -9.207553     -5.998600      1.541113
  H      -7.601247     -5.275248      1.431462
  H      -8.766903     -3.264105      1.363299
  H     -10.220734     -3.953669      2.087533
  H      -9.437998     -3.614262      4.324772
  H      -8.899945     -2.169632      3.479934
  H      -7.067787     -3.019867      4.849677
  H      -6.650968     -3.162349      3.137501
  H      -2.605885      4.747823      7.861092
  H      -1.913758      4.315943      6.282417
  H      -0.999364      4.011470      7.776515
  H      -2.777020      2.322543      8.484539
  H      -3.618151      2.590259      6.952980
  H      -0.768445      1.495215      7.270860
  H      -1.550169      1.801990      5.717897
  H      -4.978965     -3.239036      5.746714
  H      -0.546804     -2.850874      5.901560
  H      -1.756777     -3.089263      4.657631
  H      -3.421555     -3.610906      7.705686
  H      -3.069757     -5.335559      7.967576
  H      -1.196405     -2.975002      8.530662
  H      -2.080538     -3.878327      9.758602
  H      -0.458956     -5.548325      9.820478
  H       0.545878     -4.467478      8.858930
  H      -1.221343     -6.760233      7.895650
  H       0.508930     -6.558181      7.666874
  H      -0.675786     -6.032171      5.550056
  H       0.175797     -4.641043      6.179195
  N      -4.551472     -2.694820      4.989203
  H      -5.241987     -2.015130      4.665197
  H      -3.738135     -2.160664      5.501814
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.864651194606
  N      -2.952115     -3.800330      2.085689
  C      -2.111196     -4.793983      1.413380
  C      -1.859356     -5.982182      2.318266
  N      -3.098485     -6.350303      3.041810
  C      -4.181004     -6.867980      2.181184
  C      -5.505087     -6.720966      2.907904
  N      -5.652490     -5.358063      3.449726
  Mo     -3.905349     -4.398678      3.761016
  N      -2.974840     -5.068183      5.379769
  C      -3.189219     -6.513449      5.516641
  C      -2.807049     -7.231540      4.212630
  H      -4.244575     -6.727813      5.755864
  H      -2.595369     -6.932005      6.343421
  H      -3.346350     -8.184081      4.103378
  H      -1.732521     -7.457836      4.207252
  H      -6.296775     -6.956839      2.177015
  H      -5.579380     -7.487265      3.705210
  H      -4.198041     -6.261783      1.265948
  H      -3.999745     -7.920323      1.896623
  H      -1.125787     -4.382711      1.135341
  H      -2.578686     -5.126845      0.465386
  H      -1.130075     -5.704450      3.090867
  H      -1.455967     -6.839928      1.750094
  C      -0.259752      2.494572      2.925346
  C      -1.598222      3.018188      2.398554
  C      -2.777257      2.673141      3.296927
  O      -2.877556      1.242748      3.505404
  C      -3.651629      0.573471      2.609940
  O      -4.338395      1.107070      1.744550
  N      -3.559715     -0.772801      2.809778
  C      -4.238616     -1.685341      1.924184
  C      -3.366549     -2.703162      1.161419
  C      -4.270301     -3.274618      0.008910
  C      -3.645018     -3.150646     -1.379847
  C      -3.269506     -1.699521     -1.715376
  C      -2.536809     -0.996876     -0.544753
  C      -2.139521     -1.982647      0.559731
  C      -9.852816     -0.736453     10.240868
  C      -9.964927     -1.900468      9.258241
  C      -8.596170     -2.325877      8.763737
  O      -8.771271     -3.469604      7.887792
  C      -7.646934     -3.855212      7.223014
  O      -6.559826     -3.290111      7.316030
  N      -7.896957     -4.943238      6.449451
  C      -6.883852     -5.494362      5.572301
  C      -6.983054     -5.073254      4.073759
  C      -8.133609     -5.878380      3.425957
  C      -8.509676     -5.330341      2.050477
  C      -9.131435     -3.919843      2.178116
  C      -8.771430     -3.271556      3.523715
  C      -7.323037     -3.560220      3.919559
  C      -2.086617      3.994761      7.374311
  C      -2.708282      2.598102      7.429614
  C      -1.790362      1.551223      6.821571
  O      -2.454036      0.281012      6.837138
  C      -1.694713     -0.760471      6.287066
  O      -0.545096     -0.527423      5.862544
  N      -2.379247     -1.913453      6.324486
  C      -1.627187     -3.018471      5.767233
  C      -1.991284     -4.440203      6.307036
  C      -2.596526     -4.355932      7.721971
  C      -1.542032     -3.972135      8.764178
  C      -0.378235     -4.990771      8.841752
  C      -0.425898     -6.001365      7.689953
  C      -0.679564     -5.306202      6.349658
  H      -0.062379      2.864009      3.941537
  H       0.570892      2.809538      2.279843
  H      -0.256215      1.396946      2.970580
  H      -1.796407      2.627312      1.388278
  H      -1.571090      4.118239      2.305981
  H      -3.722705      3.040236      2.876513
  H      -2.637753      3.088760      4.303964
  H      -2.903049     -1.107208      3.517352
  H      -4.766327     -1.053700      1.200752
  H      -5.009476     -2.272947      2.455936
  H      -4.516963     -4.323662      0.231982
  H      -5.234836     -2.740339      0.014823
  H      -4.344140     -3.541550     -2.135950
  H      -2.745060     -3.784542     -1.437106
  H      -2.641564     -1.691986     -2.619166
  H      -4.183812     -1.141103     -1.970635
  H      -3.176414     -0.210017     -0.118324
  H      -1.632060     -0.482455     -0.903149
  H      -1.442936     -2.720371      0.137983
  H      -1.596774     -1.463085      1.362247
  H      -9.367871      0.136469      9.776030
  H      -9.257302     -1.020566     11.122151
  H     -10.846093     -0.421503     10.591654
  H     -10.588454     -1.614361      8.397553
  H     -10.458983     -2.756873      9.742612
  H      -7.938789     -2.616018      9.600474
  H      -8.095035     -1.518446      8.206468
  H      -8.841043     -5.311308      6.450416
  H      -6.926216     -6.593648      5.637929
  H      -5.916712     -5.174239      5.983301
  H      -7.887313     -6.947882      3.389965
  H      -9.006689     -5.805156      4.095386
  H      -9.201081     -6.015800      1.539029
  H      -7.600248     -5.283545      1.429615
  H      -8.775370     -3.281009      1.354993
  H     -10.226052     -3.975224      2.077379
  H      -9.450306     -3.627899      4.314974
  H      -8.919373     -2.182248      3.469731
  H      -7.088231     -3.017555      4.842224
  H      -6.665431     -3.162747      3.132820
  H      -2.711942      4.745213      7.878499
  H      -1.949775      4.323934      6.334270
  H      -1.101073      4.008842      7.862723
  H      -2.921410      2.317982      8.471529
  H      -3.669507      2.593070      6.895141
  H      -0.846438      1.490989      7.386810
  H      -1.526914      1.813837      5.786676
  H      -4.992420     -3.239616      5.741355
  H      -0.548027     -2.843338      5.900346
  H      -1.764298     -3.084989      4.656074
  H      -3.398510     -3.606616      7.709995
  H      -3.046872     -5.328523      7.979416
  H      -1.161542     -2.975413      8.504138
  H      -2.024366     -3.868230      9.745175
  H      -0.400328     -5.531161      9.800277
  H       0.586609     -4.460047      8.811259
  H      -1.209993     -6.751116      7.890270
  H       0.521472     -6.561536      7.641614
  H      -0.692159     -6.042899      5.534027
  H       0.179159     -4.649566      6.141146
  N      -4.550873     -2.697419      4.992363
  H      -5.222482     -2.000096      4.666581
  H      -3.729636     -2.172418      5.517401
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.865414907469
  N      -2.959393     -3.789402      2.091442
  C      -2.109559     -4.778059      1.425574
  C      -1.855644     -5.965116      2.331634
  N      -3.096016     -6.340808      3.047181
  C      -4.169141     -6.861466      2.180170
  C      -5.497544     -6.719675      2.897779
  N      -5.651744     -5.359789      3.443224
  Mo     -3.912559     -4.390524      3.763016
  N      -2.981919     -5.058423      5.383470
  C      -3.192612     -6.503675      5.520637
  C      -2.807788     -7.222409      4.217532
  H      -4.247715     -6.721435      5.758627
  H      -2.599387     -6.922623      6.347467
  H      -3.347107     -8.174411      4.106908
  H      -1.733688     -7.449491      4.214660
  H      -6.282257     -6.954568      2.161278
  H      -5.575379     -7.489641      3.692295
  H      -4.182233     -6.255256      1.265473
  H      -3.980800     -7.912796      1.895395
  H      -1.125772     -4.360302      1.154579
  H      -2.567285     -5.113544      0.474830
  H      -1.132739     -5.682954      3.108574
  H      -1.443093     -6.820403      1.765652
  C      -0.203513      2.401398      2.986583
  C      -1.520072      2.973949      2.455832
  C      -2.717013      2.651322      3.340345
  O      -2.854529      1.220719      3.538541
  C      -3.627810      0.571578      2.627111
  O      -4.291682      1.122271      1.754568
  N      -3.559454     -0.777307      2.820246
  C      -4.247593     -1.678614      1.930826
  C      -3.385948     -2.701549      1.162844
  C      -4.301020     -3.284868      0.027502
  C      -3.696858     -3.163151     -1.371167
  C      -3.333765     -1.712665     -1.717162
  C      -2.575835     -1.007859     -0.566343
  C      -2.168005     -1.986454      0.539306
  C      -9.815315     -0.687093     10.204626
  C      -9.942893     -1.860419      9.232577
  C      -8.581140     -2.299849      8.732582
  O      -8.767277     -3.451995      7.866932
  C      -7.643160     -3.859138      7.214552
  O      -6.547944     -3.319657      7.323864
  N      -7.899906     -4.946944      6.438988
  C      -6.887597     -5.503960      5.564949
  C      -6.985023     -5.082367      4.066303
  C      -8.130700     -5.891633      3.417563
  C      -8.505068     -5.347891      2.041340
  C      -9.132433     -3.940366      2.165906
  C      -8.780351     -3.290502      3.512360
  C      -7.332896     -3.571923      3.912955
  C      -2.151582      3.990185      7.390194
  C      -2.788662      2.599967      7.421272
  C      -1.844091      1.553567      6.858598
  O      -2.516754      0.288104      6.820651
  C      -1.726102     -0.750626      6.315881
  O      -0.552990     -0.519207      5.963335
  N      -2.410207     -1.904812      6.309864
  C      -1.642041     -3.003043      5.762552
  C      -1.989076     -4.430241      6.299819
  C      -2.570156     -4.354027      7.725589
  C      -1.502202     -3.953082      8.745176
  C      -0.318505     -4.952990      8.793780
  C      -0.381076     -5.972364      7.650637
  C      -0.670702     -5.286461      6.313796
  H      -0.011112      2.737816      4.016337
  H       0.645293      2.710672      2.360163
  H      -0.232135      1.302574      3.004033
  H      -1.718843      2.604948      1.436341
  H      -1.458653      4.073805      2.382359
  H      -3.648524      3.045110      2.913020
  H      -2.578350      3.054442      4.352592
  H      -2.926227     -1.121724      3.542459
  H      -4.769880     -1.040552      1.208970
  H      -5.024765     -2.258023      2.461414
  H      -4.534358     -4.334916      0.257786
  H      -5.270045     -2.759178      0.045328
  H      -4.403940     -3.560124     -2.115468
  H      -2.794291     -3.791930     -1.436165
  H      -2.728988     -1.704959     -2.636646
  H      -4.255351     -1.158927     -1.951962
  H      -3.199148     -0.211489     -0.135875
  H      -1.672727     -0.506564     -0.944952
  H      -1.480530     -2.726895      0.110547
  H      -1.614796     -1.463985      1.330176
  H      -9.323975      0.175219      9.730197
  H      -9.218685     -0.969032     11.085316
  H     -10.801845     -0.356739     10.557972
  H     -10.569532     -1.577583      8.373487
  H     -10.439552     -2.707782      9.727909
  H      -7.918671     -2.582519      9.568484
  H      -8.081228     -1.500667      8.163186
  H      -8.848740     -5.307356      6.431081
  H      -6.933433     -6.603320      5.629530
  H      -5.918406     -5.189841      5.975388
  H      -7.880899     -6.959956      3.383467
  H      -9.005519     -5.819843      4.084968
  H      -9.191310     -6.036709      1.529423
  H      -7.594247     -5.297967      1.423118
  H      -8.775281     -3.301510      1.344263
  H     -10.225748     -3.999382      2.060823
  H      -9.460567     -3.649633      4.300779
  H      -8.933170     -2.202361      3.458623
  H      -7.104915     -3.027664      4.835850
  H      -6.673956     -3.172020      3.129259
  H      -2.792068      4.747330      7.863993
  H      -1.965402      4.313724      6.355560
  H      -1.188679      3.996083      7.919974
  H      -3.054024      2.323150      8.454031
  H      -3.724351      2.600289      6.838976
  H      -0.933844      1.480774      7.477187
  H      -1.518154      1.825227      5.842158
  H      -5.023144     -3.241528      5.734723
  H      -0.566570     -2.812153      5.896682
  H      -1.781778     -3.074012      4.652749
  H      -3.382271     -3.615285      7.728342
  H      -3.001991     -5.332346      7.993520
  H      -1.144967     -2.949113      8.479230
  H      -1.965368     -3.859056      9.736985
  H      -0.302091     -5.487637      9.755733
  H       0.633936     -4.407052      8.730391
  H      -1.156145     -6.725387      7.870317
  H       0.568959     -6.525598      7.583887
  H      -0.697766     -6.030378      5.503581
  H       0.176355     -4.624374      6.079302
  N      -4.567403     -2.699554      4.995706
  H      -5.222284     -1.988176      4.666001
  H      -3.742952     -2.182397      5.540254
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.866238987904
  N      -2.968267     -3.789288      2.091829
  C      -2.116521     -4.777148      1.427410
  C      -1.858806     -5.961626      2.337433
  N      -3.097878     -6.340225      3.054353
  C      -4.168945     -6.869927      2.188914
  C      -5.499994     -6.725671      2.902206
  N      -5.653278     -5.365190      3.440649
  Mo     -3.920219     -4.385632      3.764159
  N      -2.985533     -5.047325      5.387192
  C      -3.187578     -6.492782      5.530135
  C      -2.805623     -7.216861      4.228488
  H      -4.240292     -6.716337      5.773369
  H      -2.589463     -6.906658      6.355936
  H      -3.345590     -8.170021      4.124114
  H      -1.731115     -7.443953      4.224202
  H      -6.284413     -6.965186      2.166375
  H      -5.579794     -7.489854      3.701324
  H      -4.181124     -6.271522      1.268266
  H      -3.978744     -7.922750      1.911990
  H      -1.132251     -4.357140      1.154628
  H      -2.574368     -5.116440      0.476066
  H      -1.135833     -5.675437      3.113607
  H      -1.443812     -6.816737      1.772833
  C      -0.136618      2.314173      3.032933
  C      -1.428704      2.908206      2.469776
  C      -2.648283      2.624994      3.334307
  O      -2.826075      1.200098      3.541937
  C      -3.599223      0.563656      2.621472
  O      -4.245279      1.125503      1.740939
  N      -3.556558     -0.784597      2.821242
  C      -4.256858     -1.678884      1.933966
  C      -3.402692     -2.703116      1.162009
  C      -4.326543     -3.285110      0.033542
  C      -3.741211     -3.151456     -1.373624
  C      -3.387793     -1.695336     -1.711375
  C      -2.605302     -1.000593     -0.568587
  C      -2.190084     -1.986645      0.530659
  C      -9.777515     -0.670037     10.191934
  C      -9.920173     -1.853879      9.234995
  C      -8.564672     -2.297204      8.722139
  O      -8.760158     -3.452192      7.864182
  C      -7.636921     -3.868898      7.216938
  O      -6.535825     -3.338952      7.332588
  N      -7.901600     -4.951610      6.435165
  C      -6.892793     -5.511290      5.560888
  C      -6.988240     -5.086457      4.062032
  C      -8.133549     -5.892761      3.408038
  C      -8.501419     -5.346131      2.030047
  C      -9.124913     -3.935796      2.150874
  C      -8.777194     -3.287841      3.499123
  C      -7.331745     -3.574392      3.907677
  C      -2.239254      3.989706      7.404655
  C      -2.886855      2.603989      7.400293
  C      -1.906807      1.554111      6.910365
  O      -2.578956      0.291391      6.806461
  C      -1.757801     -0.742333      6.347921
  O      -0.564220     -0.511693      6.075865
  N      -2.438002     -1.897662      6.290240
  C      -1.652157     -2.988204      5.753178
  C      -1.983927     -4.417126      6.291424
  C      -2.545225     -4.341058      7.724177
  C      -1.464431     -3.929126      8.728536
  C      -0.271087     -4.918571      8.759474
  C      -0.349224     -5.944887      7.623959
  C      -0.661639     -5.267362      6.287216
  H       0.043352      2.654423      4.063842
  H       0.731557      2.599817      2.423296
  H      -0.191654      1.216947      3.059680
  H      -1.616335      2.530919      1.451604
  H      -1.340560      4.005159      2.387016
  H      -3.561971      3.037372      2.887146
  H      -2.517352      3.031898      4.345944
  H      -2.947692     -1.135394      3.556783
  H      -4.773429     -1.035250      1.212148
  H      -5.040478     -2.248499      2.466502
  H      -4.549201     -4.338833      0.259505
  H      -5.299059     -2.765579      0.065286
  H      -4.456362     -3.545725     -2.113549
  H      -2.837112     -3.778029     -1.452011
  H      -2.805429     -1.677508     -2.644678
  H      -4.316596     -1.141142     -1.921887
  H      -3.213070     -0.198098     -0.129158
  H      -1.702099     -0.508944     -0.959228
  H      -1.511910     -2.727846      0.089632
  H      -1.626180     -1.470777      1.320875
  H      -9.288330      0.185603      9.701745
  H      -9.170483     -0.943448     11.068433
  H     -10.758333     -0.332421     10.553219
  H     -10.558949     -1.579707      8.380802
  H     -10.411257     -2.696782      9.746515
  H      -7.892275     -2.574133      9.550151
  H      -8.071240     -1.501854      8.141835
  H      -8.853985     -5.299173      6.416092
  H      -6.940960     -6.610320      5.622507
  H      -5.920579     -5.203965      5.968504
  H      -7.885809     -6.961812      3.373779
  H      -9.011343     -5.820169      4.072019
  H      -9.187993     -6.032702      1.514254
  H      -7.587052     -5.298199      1.416076
  H      -8.760148     -3.297681      1.331053
  H     -10.218934     -3.990155      2.038854
  H      -9.463804     -3.644784      4.283715
  H      -8.925895     -2.199184      3.444506
  H      -7.105536     -3.029832      4.830825
  H      -6.666424     -3.176636      3.127183
  H      -2.905194      4.756453      7.825201
  H      -1.979585      4.301729      6.382852
  H      -1.315062      3.992123      7.997416
  H      -3.228348      2.335644      8.412377
  H      -3.777003      2.607885      6.750682
  H      -1.050592      1.470416      7.599648
  H      -1.497798      1.831449      5.926252
  H      -5.051782     -3.241691      5.722957
  H      -0.581023     -2.780935      5.889399
  H      -1.794486     -3.064513      4.645352
  H      -3.361137     -3.606899      7.733754
  H      -2.970074     -5.319961      8.002811
  H      -1.118374     -2.920590      8.456760
  H      -1.912499     -3.839230      9.728888
  H      -0.229443     -5.447400      9.724423
  H       0.674850     -4.364538      8.672505
  H      -1.123126     -6.694275      7.857362
  H       0.599613     -6.498187      7.546387
  H      -0.702215     -6.018258      5.484673
  H       0.178647     -4.604506      6.031572
  N      -4.580494     -2.700359      4.993388
  H      -5.215408     -1.971590      4.658217
  H      -3.750968     -2.192039      5.557184
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.866990591040
  N      -2.972219     -3.779881      2.094570
  C      -2.115740     -4.764399      1.432845
  C      -1.861371     -5.951747      2.339366
  N      -3.101531     -6.333803      3.050901
  C      -4.167916     -6.862395      2.181108
  C      -5.501780     -6.719150      2.889829
  N      -5.655191     -5.361156      3.433657
  Mo     -3.925817     -4.377335      3.761937
  N      -2.985573     -5.037514      5.382735
  C      -3.185281     -6.482885      5.526549
  C      -2.811631     -7.210713      4.223959
  H      -4.236954     -6.706548      5.774787
  H      -2.583787     -6.896477      6.349963
  H      -3.359813     -8.158787      4.122618
  H      -1.739336     -7.447396      4.215742
  H      -6.284582     -6.955265      2.150479
  H      -5.585087     -7.486354      3.686539
  H      -4.177355     -6.262655      1.261222
  H      -3.976085     -7.914610      1.902501
  H      -1.130838     -4.342487      1.169786
  H      -2.565115     -5.100838      0.477819
  H      -1.140905     -5.668331      3.118247
  H      -1.444327     -6.804441      1.772635
  C      -0.068396      2.222380      3.070981
  C      -1.336077      2.850210      2.493172
  C      -2.570535      2.604926      3.347161
  O      -2.790103      1.185503      3.556715
  C      -3.557460      0.564469      2.620671
  O      -4.177982      1.140846      1.730043
  N      -3.549139     -0.782931      2.827539
  C      -4.259222     -1.668739      1.938287
  C      -3.414269     -2.699151      1.162808
  C      -4.349299     -3.286645      0.048257
  C      -3.780334     -3.161372     -1.367105
  C      -3.433227     -1.706374     -1.712657
  C      -2.629063     -1.008609     -0.585085
  C      -2.206444     -1.988851      0.516467
  C      -9.757747     -0.668503     10.182051
  C      -9.903427     -1.866724      9.242600
  C      -8.550920     -2.315287      8.726748
  O      -8.750335     -3.470691      7.871165
  C      -7.627566     -3.895669      7.228934
  O      -6.520319     -3.374559      7.351401
  N      -7.901840     -4.965007      6.433673
  C      -6.897706     -5.521484      5.553897
  C      -6.992282     -5.086953      4.057158
  C      -8.136203     -5.891121      3.397693
  C      -8.508458     -5.333766      2.024829
  C      -9.133898     -3.924682      2.158237
  C      -8.783119     -3.284840      3.509176
  C      -7.336642     -3.573533      3.911420
  C      -2.322455      3.991839      7.393212
  C      -2.974057      2.609142      7.356267
  C      -1.958203      1.554787      6.960374
  O      -2.623960      0.293792      6.797483
  C      -1.781116     -0.735524      6.379174
  O      -0.573402     -0.506423      6.178973
  N      -2.455926     -1.890345      6.267318
  C      -1.654994     -2.975483      5.741350
  C      -1.977337     -4.405095      6.280385
  C      -2.529818     -4.327183      7.716559
  C      -1.444399     -3.896917      8.711223
  C      -0.239960     -4.872101      8.736016
  C      -0.319894     -5.908062      7.608325
  C      -0.647949     -5.244977      6.268740
  H       0.112244      2.562717      4.102896
  H       0.813735      2.481093      2.468131
  H      -0.155400      1.127000      3.104258
  H      -1.523577      2.473189      1.474587
  H      -1.216956      3.943897      2.408097
  H      -3.469288      3.041440      2.891377
  H      -2.437383      3.008719      4.359710
  H      -2.971193     -1.140619      3.584522
  H      -4.765868     -1.016655      1.216337
  H      -5.053050     -2.224976      2.470975
  H      -4.568141     -4.339153      0.282404
  H      -5.321595     -2.766664      0.086043
  H      -4.503177     -3.560011     -2.096426
  H      -2.877243     -3.788582     -1.453639
  H      -2.871860     -1.688692     -2.659180
  H      -4.367185     -1.153310     -1.903523
  H      -3.223713     -0.195481     -0.146080
  H      -1.725968     -0.530527     -0.992679
  H      -1.535470     -2.735209      0.071285
  H      -1.633769     -1.471554      1.299493
  H      -9.271450      0.179454      9.677927
  H      -9.146345     -0.926907     11.059679
  H     -10.736881     -0.324932     10.541883
  H     -10.548297     -1.604482      8.388646
  H     -10.389842     -2.704174      9.766727
  H      -7.874961     -2.590494      9.549033
  H      -8.059951     -1.524102      8.143357
  H      -8.858829     -5.298292      6.402509
  H      -6.944095     -6.621128      5.607519
  H      -5.923115     -5.219557      5.958268
  H      -7.887239     -6.959832      3.354499
  H      -9.012849     -5.825824      4.063328
  H      -9.194917     -6.017791      1.504365
  H      -7.595828     -5.278955      1.409626
  H      -8.772759     -3.280439      1.342249
  H     -10.227108     -3.979576      2.049102
  H      -9.467201     -3.646602      4.292858
  H      -8.932772     -2.195401      3.462150
  H      -7.106149     -3.031976      4.835580
  H      -6.674669     -3.172614      3.130454
  H      -3.019393      4.763945      7.746044
  H      -1.982170      4.288946      6.389286
  H      -1.441334      3.999349      8.054268
  H      -3.401784      2.357437      8.337665
  H      -3.804772      2.607149      6.632824
  H      -1.166459      1.466141      7.723087
  H      -1.461901      1.831182      6.016379
  H      -5.075210     -3.239412      5.710608
  H      -0.587356     -2.754775      5.884807
  H      -1.796674     -3.055630      4.634424
  H      -3.352957     -3.601268      7.726659
  H      -2.946959     -5.306729      8.005275
  H      -1.108365     -2.885757      8.431369
  H      -1.885414     -3.806519      9.716492
  H      -0.181891     -5.392567      9.704611
  H       0.699834     -4.306068      8.632645
  H      -1.091453     -6.657764      7.851140
  H       0.631435     -6.457594      7.526633
  H      -0.692523     -6.003940      5.475817
  H       0.185631     -4.580032      5.995857
  N      -4.589334     -2.698674      4.991124
  H      -5.204755     -1.955455      4.655704
  H      -3.751747     -2.200890      5.573436
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.867645315303
  N      -2.980533     -3.774356      2.095604
  C      -2.121965     -4.757642      1.432848
  C      -1.867599     -5.946646      2.339590
  N      -3.108332     -6.331270      3.050060
  C      -4.171445     -6.862763      2.178081
  C      -5.507903     -6.720274      2.881907
  N      -5.663594     -5.362674      3.428936
  Mo     -3.936665     -4.371570      3.759201
  N      -2.987994     -5.026015      5.379301
  C      -3.182798     -6.472042      5.527228
  C      -2.817265     -7.205494      4.224876
  H      -4.232570     -6.696451      5.781921
  H      -2.576512     -6.880880      6.349610
  H      -3.372608     -8.150151      4.130203
  H      -1.746388     -7.450274      4.211927
  H      -6.287095     -6.954325      2.138902
  H      -5.594933     -7.490598      3.675894
  H      -4.179017     -6.263778      1.257585
  H      -3.978088     -7.915287      1.901403
  H      -1.135369     -4.334805      1.171475
  H      -2.571407     -5.093022      0.476312
  H      -1.147141     -5.663058      3.118726
  H      -1.449493     -6.798776      1.772426
  C      -0.010074      2.129852      3.112433
  C      -1.252151      2.783450      2.513573
  C      -2.500848      2.580515      3.355106
  O      -2.763437      1.170541      3.568541
  C      -3.526302      0.564358      2.618847
  O      -4.116606      1.152669      1.715248
  N      -3.552920     -0.781658      2.833251
  C      -4.267544     -1.661111      1.940145
  C      -3.424601     -2.694456      1.163729
  C      -4.363738     -3.282903      0.053593
  C      -3.799455     -3.163870     -1.364421
  C      -3.453204     -1.709149     -1.712844
  C      -2.635760     -1.010760     -0.592856
  C      -2.215429     -1.987839      0.513646
  C      -9.712879     -0.659914     10.185894
  C      -9.868989     -1.868981      9.263498
  C      -8.523891     -2.318600      8.731390
  O      -8.736199     -3.472195      7.877260
  C      -7.619644     -3.903160      7.229910
  O      -6.505531     -3.397189      7.356136
  N      -7.906649     -4.972549      6.432469
  C      -6.907722     -5.531968      5.549387
  C      -7.002390     -5.091592      4.054199
  C      -8.148115     -5.891196      3.391332
  C      -8.515629     -5.330212      2.017792
  C      -9.137949     -3.919533      2.152501
  C      -8.792061     -3.287128      3.509277
  C      -7.345539     -3.577163      3.914542
  C      -2.417313      3.996718      7.385803
  C      -3.068555      2.614213      7.310173
  C      -2.023949      1.551598      7.022887
  O      -2.677352      0.293120      6.799075
  C      -1.813546     -0.728797      6.415261
  O      -0.595924     -0.499370      6.289529
  N      -2.477936     -1.882115      6.244160
  C      -1.660024     -2.960389      5.729212
  C      -1.972502     -4.390833      6.268112
  C      -2.511063     -4.313278      7.708935
  C      -1.418992     -3.869045      8.687740
  C      -0.205433     -4.833452      8.702970
  C      -0.288736     -5.875288      7.579124
  C      -0.636098     -5.219204      6.240948
  H       0.174783      2.486659      4.138230
  H       0.882658      2.350504      2.511089
  H      -0.128527      1.039375      3.168172
  H      -1.439147      2.397942      1.498233
  H      -1.103858      3.871751      2.416243
  H      -3.382206      3.039656      2.888368
  H      -2.366510      2.985042      4.367318
  H      -3.006988     -1.143568      3.611517
  H      -4.764110     -1.002572      1.216770
  H      -5.069840     -2.205927      2.472687
  H      -4.583932     -4.334161      0.292531
  H      -5.334575     -2.759829      0.090305
  H      -4.526365     -3.564101     -2.089465
  H      -2.898403     -3.794159     -1.455221
  H      -2.904465     -1.688799     -2.666751
  H      -4.390013     -1.154530     -1.889450
  H      -3.221167     -0.187165     -0.159111
  H      -1.728802     -0.546052     -1.009402
  H      -1.546352     -2.738860      0.071084
  H      -1.640078     -1.469838      1.295344
  H      -9.232825      0.181554      9.663557
  H      -9.091799     -0.903280     11.060740
  H     -10.688209     -0.313599     10.551983
  H     -10.526796     -1.617486      8.415124
  H     -10.346705     -2.703625      9.803495
  H      -7.836595     -2.595098      9.542799
  H      -8.039507     -1.528019      8.141011
  H      -8.868255     -5.295474      6.395826
  H      -6.952438     -6.631876      5.598571
  H      -5.930371     -5.233598      5.950071
  H      -7.903716     -6.961036      3.348861
  H      -9.027122     -5.823235      4.054227
  H      -9.203770     -6.010631      1.494093
  H      -7.600614     -5.276464      1.405074
  H      -8.768949     -3.272061      1.340463
  H     -10.232477     -3.970377      2.036071
  H      -9.479658     -3.653664      4.289192
  H      -8.941971     -2.197123      3.467705
  H      -7.115226     -3.039448      4.841790
  H      -6.681673     -3.171330      3.136366
  H      -3.142301      4.782103      7.641707
  H      -1.968401      4.266315      6.419472
  H      -1.614379      4.015087      8.135117
  H      -3.590225      2.382284      8.252412
  H      -3.828062      2.600353      6.510417
  H      -1.311188      1.460196      7.860226
  H      -1.434668      1.822570      6.131444
  H      -5.104488     -3.236285      5.695492
  H      -0.597012     -2.725746      5.883365
  H      -1.796733     -3.045005      4.622352
  H      -3.340864     -3.594592      7.724807
  H      -2.917438     -5.293512      8.007056
  H      -1.094385     -2.859516      8.397071
  H      -1.848336     -3.773996      9.696196
  H      -0.130528     -5.349136      9.673608
  H       0.727845     -4.256442      8.584176
  H      -1.054405     -6.629488      7.831128
  H       0.664873     -6.420124      7.487769
  H      -0.682367     -5.982173      5.448888
  H       0.188808     -4.546176      5.955361
  N      -4.604931     -2.695840      4.984569
  H      -5.205019     -1.939757      4.650864
  H      -3.759205     -2.207408      5.585407
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.868322680878
  N      -2.982589     -3.763217      2.102799
  C      -2.121510     -4.746182      1.441819
  C      -1.875023     -5.939588      2.345772
  N      -3.118563     -6.324078      3.051132
  C      -4.178831     -6.853799      2.175314
  C      -5.517501     -6.710907      2.874474
  N      -5.674733     -5.354046      3.423637
  Mo     -3.946268     -4.362451      3.757515
  N      -2.990210     -5.010255      5.376042
  C      -3.185505     -6.456174      5.528375
  C      -2.830443     -7.196383      4.227200
  H      -4.234149     -6.676499      5.790038
  H      -2.575448     -6.860642      6.350164
  H      -3.396790     -8.135301      4.139208
  H      -1.762408     -7.453812      4.209896
  H      -6.293937     -6.942554      2.128239
  H      -5.608594     -7.483465      3.665456
  H      -4.182128     -6.253545      1.255946
  H      -3.986881     -7.906731      1.899391
  H      -1.132093     -4.324902      1.189714
  H      -2.566052     -5.076476      0.481990
  H      -1.155681     -5.660518      3.127560
  H      -1.457593     -6.791579      1.777504
  C       0.056715      2.043500      3.153907
  C      -1.161867      2.724151      2.540156
  C      -2.422024      2.559604      3.372317
  O      -2.726536      1.159944      3.587167
  C      -3.483176      0.569299      2.622448
  O      -4.033524      1.168079      1.700581
  N      -3.549846     -0.774824      2.845671
  C      -4.267596     -1.645689      1.944270
  C      -3.425155     -2.684726      1.170284
  C      -4.365822     -3.275324      0.062401
  C      -3.799714     -3.167191     -1.355386
  C      -3.456378     -1.714858     -1.709436
  C      -2.634613     -1.011250     -0.593966
  C      -2.216226     -1.980300      0.518739
  C      -9.697008     -0.677746     10.209264
  C      -9.848226     -1.896387      9.301255
  C      -8.505431     -2.341612      8.758579
  O      -8.723993     -3.491910      7.900708
  C      -7.613065     -3.928696      7.247847
  O      -6.493168     -3.431999      7.375891
  N      -7.913736     -4.980281      6.434329
  C      -6.921278     -5.537563      5.542149
  C      -7.015448     -5.087629      4.049611
  C      -8.159072     -5.886722      3.382411
  C      -8.533398     -5.316826      2.014698
  C      -9.161570     -3.910154      2.164216
  C      -8.810860     -3.284767      3.522261
  C      -7.361115     -3.573401      3.916699
  C      -2.520745      4.009287      7.320072
  C      -3.159080      2.626234      7.200098
  C      -2.092732      1.554163      7.064005
  O      -2.724363      0.295684      6.785379
  C      -1.840000     -0.721121      6.442893
  O      -0.616276     -0.491597      6.390362
  N      -2.490310     -1.871695      6.213077
  C      -1.656883     -2.945906      5.715187
  C      -1.965291     -4.376338      6.254947
  C      -2.486528     -4.301269      7.700911
  C      -1.384877     -3.854376      8.666822
  C      -0.167309     -4.815436      8.665156
  C      -0.264321     -5.858866      7.545305
  C      -0.629841     -5.205142      6.210305
  H       0.247325      2.414723      4.173943
  H       0.957802      2.229345      2.551582
  H      -0.089333      0.956777      3.227071
  H      -1.352067      2.333214      1.527399
  H      -0.985289      3.806916      2.431159
  H      -3.286502      3.042861      2.898397
  H      -2.284012      2.963486      4.384295
  H      -3.039722     -1.140426      3.644701
  H      -4.749692     -0.978318      1.218753
  H      -5.081664     -2.176402      2.474086
  H      -4.591450     -4.323326      0.309209
  H      -5.333842     -2.746565      0.092433
  H      -4.526878     -3.572250     -2.077302
  H      -2.900033     -3.798677     -1.447097
  H      -2.914572     -1.691295     -2.667237
  H      -4.395572     -1.161586     -1.876073
  H      -3.217233     -0.182060     -0.167543
  H      -1.726124     -0.554779     -1.014992
  H      -1.543600     -2.733563      0.083818
  H      -1.643833     -1.457143      1.299380
  H      -9.233351      0.164584      9.672547
  H      -9.063065     -0.901263     11.080380
  H     -10.675526     -0.341261     10.579889
  H     -10.515558     -1.656912      8.457696
  H     -10.314442     -2.730514      9.849881
  H      -7.809257     -2.622294      9.560552
  H      -8.027799     -1.547698      8.168570
  H      -8.880007     -5.279482      6.385680
  H      -6.964305     -6.637845      5.583404
  H      -5.941833     -5.242593      5.940736
  H      -7.911200     -6.955341      3.331764
  H      -9.036830     -5.827872      4.047531
  H      -9.221086     -5.995320      1.488243
  H      -7.621327     -5.254726      1.398954
  H      -8.801294     -3.255608      1.355170
  H     -10.255430     -3.965151      2.055059
  H      -9.492747     -3.656918      4.303619
  H      -8.964687     -2.195018      3.487420
  H      -7.124080     -3.038052      4.843255
  H      -6.704492     -3.162782      3.135388
  H      -3.275043      4.794845      7.463597
  H      -1.955881      4.256594      6.408277
  H      -1.810908      4.048803      8.160466
  H      -3.795006      2.421840      8.074694
  H      -3.812534      2.589048      6.314543
  H      -1.487314      1.472398      7.983412
  H      -1.397655      1.807628      6.246333
  H      -5.128298     -3.228818      5.679305
  H      -0.598739     -2.700099      5.885100
  H      -1.783110     -3.037081      4.608665
  H      -3.318596     -3.585375      7.725617
  H      -2.887405     -5.281809      8.004000
  H      -1.067488     -2.842720      8.372902
  H      -1.801004     -3.760489      9.681206
  H      -0.072524     -5.328542      9.635174
  H       0.759444     -4.233817      8.527739
  H      -1.025139     -6.613171      7.808561
  H       0.686742     -6.405745      7.442874
  H      -0.686455     -5.970128      5.419867
  H       0.190662     -4.532263      5.911254
  N      -4.617160     -2.687846      4.976038
  H      -5.206826     -1.919805      4.648764
  H      -3.759916     -2.208360      5.593051
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.868909688300
  N      -2.982894     -3.755097      2.103699
  C      -2.124781     -4.740518      1.439890
  C      -1.882059     -5.937296      2.338993
  N      -3.125218     -6.320368      3.045431
  C      -4.188236     -6.847484      2.170739
  C      -5.525169     -6.705313      2.874598
  N      -5.684178     -5.347399      3.421930
  Mo     -3.950831     -4.360715      3.752959
  N      -2.988903     -5.004621      5.368591
  C      -3.184605     -6.450751      5.522354
  C      -2.836722     -7.192605      4.220565
  H      -4.232437     -6.668289      5.790017
  H      -2.570033     -6.851885      6.342973
  H      -3.408381     -8.128288      4.135648
  H      -1.770406     -7.456452      4.198780
  H      -6.304594     -6.938419      2.130145
  H      -5.612115     -7.477518      3.666152
  H      -4.193126     -6.245268      1.252507
  H      -3.998266     -7.900605      1.893823
  H      -1.134905     -4.323037      1.190078
  H      -2.570548     -5.065020      0.480167
  H      -1.160787     -5.662832      3.119954
  H      -1.467847     -6.788728      1.767963
  C       0.123005      2.031933      3.158057
  C      -1.094715      2.700119      2.523517
  C      -2.360099      2.554766      3.353474
  O      -2.682493      1.161584      3.578096
  C      -3.439136      0.573248      2.611234
  O      -3.962329      1.170290      1.673882
  N      -3.538188     -0.765034      2.847269
  C      -4.260987     -1.629879      1.942321
  C      -3.424239     -2.677675      1.171624
  C      -4.370732     -3.270691      0.068380
  C      -3.804961     -3.174335     -1.348841
  C      -3.461922     -1.726576     -1.713144
  C      -2.631512     -1.019437     -0.606799
  C      -2.216230     -1.979573      0.512541
  C      -9.654648     -0.672254     10.228020
  C      -9.810235     -1.897268      9.327809
  C      -8.474216     -2.341510      8.769722
  O      -8.706515     -3.489136      7.910662
  C      -7.604344     -3.929096      7.246468
  O      -6.481631     -3.442079      7.369333
  N      -7.915529     -4.978806      6.436114
  C      -6.929364     -5.539637      5.537417
  C      -7.024065     -5.085111      4.046491
  C      -8.164097     -5.887549      3.376749
  C      -8.543139     -5.315242      2.011851
  C      -9.177902     -3.912910      2.169052
  C      -8.826679     -3.289729      3.528166
  C      -7.374714     -3.572670      3.916365
  C      -2.623415      4.001302      7.322719
  C      -3.235924      2.609490      7.172729
  C      -2.155371      1.544861      7.112611
  O      -2.764293      0.283938      6.804571
  C      -1.861891     -0.721874      6.473084
  O      -0.638653     -0.485778      6.464375
  N      -2.497632     -1.870468      6.201622
  C      -1.652324     -2.937673      5.707502
  C      -1.961159     -4.370165      6.245449
  C      -2.481980     -4.299328      7.692901
  C      -1.381826     -3.848548      8.660165
  C      -0.158161     -4.800963      8.652704
  C      -0.256780     -5.847393      7.537364
  C      -0.628051     -5.202747      6.200227
  H       0.316974      2.438669      4.162226
  H       1.023887      2.191304      2.548173
  H      -0.025730      0.948441      3.267564
  H      -1.284293      2.287279      1.519918
  H      -0.915218      3.780165      2.386842
  H      -3.216890      3.045814      2.873113
  H      -2.219255      2.967507      4.361257
  H      -3.054059     -1.132414      3.664681
  H      -4.732743     -0.958157      1.214578
  H      -5.081787     -2.151717      2.469299
  H      -4.603257     -4.314738      0.324130
  H      -5.335277     -2.735858      0.096357
  H      -4.534106     -3.583002     -2.066023
  H      -2.906819     -3.806828     -1.440912
  H      -2.926155     -1.704462     -2.674356
  H      -4.401079     -1.172570     -1.871028
  H      -3.206634     -0.182917     -0.185010
  H      -1.721241     -0.573501     -1.034447
  H      -1.541131     -2.735554      0.087161
  H      -1.644795     -1.448826      1.287642
  H      -9.196929      0.164672      9.680950
  H      -9.018359     -0.886236     11.098213
  H     -10.629712     -0.334729     10.602886
  H     -10.487298     -1.665367      8.488725
  H     -10.267343     -2.730873      9.886964
  H      -7.769807     -2.627063      9.565360
  H      -8.001546     -1.545011      8.175919
  H      -8.887320     -5.273228      6.392533
  H      -6.979255     -6.639732      5.576721
  H      -5.949039     -5.248735      5.936998
  H      -7.910051     -6.954347      3.321635
  H      -9.041065     -5.836896      4.043644
  H      -9.229016     -5.994911      1.484868
  H      -7.633325     -5.247135      1.393794
  H      -8.824168     -3.253742      1.361596
  H     -10.271118     -3.973823      2.063830
  H      -9.503792     -3.667224      4.310888
  H      -8.986020     -2.200842      3.496684
  H      -7.136055     -3.038012      4.842614
  H      -6.723490     -3.157596      3.133192
  H      -3.395178      4.779368      7.397775
  H      -1.991373      4.244270      6.455235
  H      -1.984755      4.060754      8.216928
  H      -3.924197      2.402804      8.006968
  H      -3.834366      2.555596      6.247405
  H      -1.608112      1.471534      8.070795
  H      -1.411653      1.797952      6.340235
  H      -5.142675     -3.231649      5.670233
  H      -0.597816     -2.686035      5.891553
  H      -1.766906     -3.030551      4.599016
  H      -3.319830     -3.589810      7.720315
  H      -2.877004     -5.284003      7.992238
  H      -1.069679     -2.832704      8.372021
  H      -1.798728     -3.762876      9.675841
  H      -0.054083     -5.309444      9.623287
  H       0.764445     -4.214598      8.507097
  H      -1.011185     -6.605207      7.808403
  H       0.696200     -6.391496      7.435546
  H      -0.690036     -5.971374      5.417957
  H       0.193325     -4.536747      5.893093
  N      -4.623797     -2.690068      4.971715
  H      -5.212493     -1.917918      4.653678
  H      -3.759046     -2.218294      5.597617
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.869513545710
  N      -2.987719     -3.755653      2.102715
  C      -2.137276     -4.747339      1.435133
  C      -1.895964     -5.943071      2.336225
  N      -3.138671     -6.320704      3.046352
  C      -4.205570     -6.847149      2.174872
  C      -5.540352     -6.703171      2.882651
  N      -5.700865     -5.343205      3.424491
  Mo     -3.959318     -4.362032      3.749121
  N      -2.981829     -4.994948      5.359688
  C      -3.182595     -6.440145      5.524046
  C      -2.850096     -7.190499      4.223324
  H      -4.228685     -6.650550      5.804831
  H      -2.561054     -6.836018      6.342185
  H      -3.431866     -8.120745      4.146738
  H      -1.786998     -7.465710      4.194855
  H      -6.321292     -6.939044      2.139917
  H      -5.624432     -7.473788      3.675830
  H      -4.211565     -6.245919      1.255558
  H      -4.018212     -7.901485      1.900419
  H      -1.146067     -4.335406      1.177802
  H      -2.593156     -5.070343      0.478657
  H      -1.171632     -5.668850      3.114873
  H      -1.485485     -6.797126      1.766595
  C       0.172901      1.993369      3.187248
  C      -1.040300      2.662776      2.541682
  C      -2.306472      2.538368      3.376299
  O      -2.653780      1.151492      3.599456
  C      -3.413795      0.574903      2.626462
  O      -3.910249      1.179437      1.679342
  N      -3.539308     -0.763900      2.861190
  C      -4.256983     -1.619589      1.943497
  C      -3.419732     -2.670190      1.175492
  C      -4.365570     -3.255293      0.064135
  C      -3.786715     -3.168320     -1.346842
  C      -3.433464     -1.723944     -1.714838
  C      -2.600540     -1.020346     -0.607848
  C      -2.203684     -1.977906      0.521461
  C      -9.640116     -0.681560     10.271205
  C      -9.786362     -1.905172      9.370199
  C      -8.453292     -2.340676      8.798920
  O      -8.692437     -3.481266      7.929092
  C      -7.597318     -3.920227      7.251244
  O      -6.474663     -3.432958      7.366276
  N      -7.917289     -4.968180      6.440688
  C      -6.939385     -5.535441      5.535458
  C      -7.038392     -5.079665      4.046711
  C      -8.180989     -5.880371      3.379637
  C      -8.557916     -5.311145      2.013403
  C      -9.192246     -3.908843      2.168660
  C      -8.842588     -3.287595      3.529820
  C      -7.389334     -3.568468      3.917374
  C      -2.728422      3.996494      7.275145
  C      -3.313154      2.599036      7.082706
  C      -2.228407      1.537838      7.135492
  O      -2.808796      0.272829      6.797340
  C      -1.883373     -0.719878      6.479998
  O      -0.662916     -0.475685      6.520939
  N      -2.500239     -1.867090      6.166606
  C      -1.640518     -2.927424      5.684608
  C      -1.947469     -4.359447      6.226674
  C      -2.458790     -4.291909      7.678331
  C      -1.356145     -3.841531      8.641065
  C      -0.128213     -4.788822      8.620219
  C      -0.233353     -5.835623      7.507097
  C      -0.617147     -5.195290      6.172404
  H       0.384280      2.434955      4.172091
  H       1.068798      2.111302      2.562795
  H       0.007108      0.918964      3.336410
  H      -1.238099      2.238114      1.544085
  H      -0.849121      3.738201      2.385461
  H      -3.153751      3.048687      2.898902
  H      -2.152947      2.949388      4.383083
  H      -3.077762     -1.135193      3.691550
  H      -4.718052     -0.944320      1.213156
  H      -5.082351     -2.137108      2.464000
  H      -4.614623     -4.295096      0.322986
  H      -5.323605     -2.708682      0.084114
  H      -4.513494     -3.575466     -2.068552
  H      -2.890966     -3.805570     -1.430163
  H      -2.892526     -1.703440     -2.672941
  H      -4.368981     -1.163426     -1.873366
  H      -3.167384     -0.174214     -0.193700
  H      -1.680951     -0.588268     -1.031915
  H      -1.524236     -2.738288      0.111581
  H      -1.636266     -1.442964      1.297659
  H      -9.213692      0.170973      9.716264
  H      -8.978833     -0.882781     11.129161
  H     -10.619865     -0.373989     10.665514
  H     -10.467110     -1.677062      8.537920
  H     -10.233943     -2.739844      9.927886
  H      -7.745469     -2.637433      9.589509
  H      -7.984746     -1.535861      8.212525
  H      -8.892549     -5.247798      6.397547
  H      -6.999209     -6.634248      5.576283
  H      -5.957455     -5.248826      5.932400
  H      -7.928444     -6.947563      3.328438
  H      -9.058346     -5.826148      4.046426
  H      -9.245086     -5.990266      1.488354
  H      -7.647347     -5.245518      1.395151
  H      -8.836282     -3.248409      1.361771
  H     -10.287257     -3.969534      2.061205
  H      -9.519099     -3.668685      4.312587
  H      -9.004200     -2.199468      3.499513
  H      -7.150881     -3.035482      4.844467
  H      -6.738221     -3.150492      3.134473
  H      -3.512104      4.766490      7.250646
  H      -2.000178      4.229230      6.480175
  H      -2.199955      4.082989      8.238130
  H      -4.078123      2.394441      7.848528
  H      -3.821288      2.529090      6.107085
  H      -1.772063      1.481662      8.142553
  H      -1.416605      1.779112      6.431407
  H      -5.149130     -3.231893      5.655249
  H      -0.591324     -2.668827      5.885085
  H      -1.736591     -3.031326      4.575844
  H      -3.301126     -3.587759      7.714725
  H      -2.845969     -5.281444      7.973713
  H      -1.049984     -2.821677      8.359792
  H      -1.768968     -3.765396      9.659541
  H      -0.012652     -5.296688      9.589524
  H       0.790175     -4.200143      8.466688
  H      -0.978415     -6.598426      7.788374
  H       0.720928     -6.376438      7.399906
  H      -0.685140     -5.965442      5.393452
  H       0.202742     -4.532210      5.858140
  N      -4.631570     -2.688836      4.955683
  H      -5.225639     -1.916133      4.649835
  H      -3.755774     -2.220207      5.586310
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.870006026064
  N      -2.989829     -3.745358      2.112270
  C      -2.143603     -4.741487      1.443631
  C      -1.905469     -5.938481      2.343993
  N      -3.149922     -6.313672      3.052727
  C      -4.216584     -6.839747      2.179423
  C      -5.552140     -6.692778      2.882301
  N      -5.713481     -5.332516      3.423349
  Mo     -3.968404     -4.355937      3.752278
  N      -2.978698     -4.983588      5.357447
  C      -3.182896     -6.428107      5.531004
  C      -2.863243     -7.184706      4.230485
  H      -4.226376     -6.634704      5.822871
  H      -2.556114     -6.822648      6.345319
  H      -3.454039     -8.109988      4.158679
  H      -1.802807     -7.470139      4.197797
  H      -6.329116     -6.928090      2.136787
  H      -5.639713     -7.463884      3.674015
  H      -4.218219     -6.240432      1.259469
  H      -4.030733     -7.894897      1.907145
  H      -1.151267     -4.332728      1.185202
  H      -2.602162     -5.061402      0.487310
  H      -1.181299     -5.666625      3.123741
  H      -1.496209     -6.792767      1.773850
  C       0.252685      1.932255      3.216503
  C      -0.940847      2.604124      2.539240
  C      -2.216445      2.523084      3.364804
  O      -2.600980      1.149093      3.603218
  C      -3.365057      0.579163      2.629176
  O      -3.834906      1.185003      1.668896
  N      -3.526357     -0.752360      2.877023
  C      -4.247191     -1.598287      1.952230
  C      -3.415344     -2.656053      1.187005
  C      -4.362855     -3.236986      0.073983
  C      -3.782184     -3.153891     -1.336294
  C      -3.428313     -1.711237     -1.705121
  C      -2.587503     -1.013462     -0.600511
  C      -2.197358     -1.970776      0.530971
  C      -9.627341     -0.727035     10.330991
  C      -9.772711     -1.951782      9.431563
  C      -8.440897     -2.368727      8.838979
  O      -8.688965     -3.493470      7.953082
  C      -7.599710     -3.921815      7.258176
  O      -6.476379     -3.439950      7.372840
  N      -7.926211     -4.960880      6.439543
  C      -6.952725     -5.528500      5.528167
  C      -7.051677     -5.068776      4.040883
  C      -8.195256     -5.867058      3.372637
  C      -8.575852     -5.292292      2.010742
  C      -9.213430     -3.892671      2.174795
  C      -8.856309     -3.274274      3.534194
  C      -7.401779     -3.557608      3.913358
  C      -2.843588      3.995699      7.187361
  C      -3.397496      2.593449      6.954417
  C      -2.326548      1.533871      7.143557
  O      -2.870163      0.261943      6.777707
  C      -1.917755     -0.715832      6.491205
  O      -0.703509     -0.462316      6.589180
  N      -2.511026     -1.862647      6.138189
  C      -1.634776     -2.915123      5.673640
  C      -1.938987     -4.348021      6.217302
  C      -2.436821     -4.283418      7.674356
  C      -1.328178     -3.835165      8.628301
  C      -0.097260     -4.779394      8.591306
  C      -0.211262     -5.825408      7.478891
  C      -0.609765     -5.183244      6.149058
  H       0.467238      2.407345      4.185324
  H       1.155212      2.005007      2.594502
  H       0.059016      0.868294      3.402040
  H      -1.138075      2.158411      1.550509
  H      -0.726661      3.670647      2.357801
  H      -3.044712      3.050045      2.873041
  H      -2.059322      2.944177      4.366935
  H      -3.091847     -1.126276      3.720561
  H      -4.694430     -0.917776      1.217888
  H      -5.081919     -2.107213      2.466338
  H      -4.618836     -4.274336      0.335067
  H      -5.317926     -2.685356      0.094561
  H      -4.507173     -3.561177     -2.059184
  H      -2.885762     -3.790008     -1.415283
  H      -2.890250     -1.691406     -2.664906
  H      -4.362553     -1.148557     -1.859321
  H      -3.143690     -0.162352     -0.184297
  H      -1.664941     -0.591157     -1.025088
  H      -1.520229     -2.735405      0.124688
  H      -1.627139     -1.434644      1.305142
  H      -9.210177      0.122440      9.773387
  H      -8.964534     -0.923980     11.183397
  H     -10.602994     -0.422945     10.732747
  H     -10.473104     -1.733119      8.607854
  H     -10.200241     -2.795721      9.999171
  H      -7.724523     -2.680038      9.618192
  H      -7.979160     -1.550256      8.262097
  H      -8.903666     -5.231564      6.395964
  H      -7.021211     -6.626746      5.567595
  H      -5.969569     -5.245748      5.925500
  H      -7.941123     -6.933431      3.315446
  H      -9.070374     -5.817414      4.042409
  H      -9.262072     -5.970555      1.484042
  H      -7.666831     -5.221450      1.391086
  H      -8.866735     -3.229093      1.368149
  H     -10.307903     -3.956803      2.076037
  H      -9.527917     -3.656705      4.319286
  H      -9.017679     -2.186505      3.506464
  H      -7.158763     -3.025134      4.838621
  H      -6.753699     -3.141782      3.127770
  H      -3.621071      4.760292      7.047973
  H      -2.018904      4.212772      6.488667
  H      -2.446477      4.110186      8.207860
  H      -4.242489      2.397332      7.633010
  H      -3.792810      2.504483      5.932329
  H      -1.982405      1.502648      8.193993
  H      -1.443905      1.755827      6.524487
  H      -5.162773     -3.230493      5.650111
  H      -0.591403     -2.648159      5.894487
  H      -1.708451     -3.028212      4.564087
  H      -3.281199     -3.582278      7.720989
  H      -2.816951     -5.275561      7.968678
  H      -1.028617     -2.813297      8.351343
  H      -1.732117     -3.766693      9.649547
  H       0.031157     -5.288908      9.558266
  H       0.816603     -4.189796      8.430015
  H      -0.949330     -6.591446      7.768313
  H       0.743475     -6.362808      7.362808
  H      -0.682995     -5.953255      5.367240
  H       0.206534     -4.516646      5.830327
  N      -4.644977     -2.685034      4.951727
  H      -5.242563     -1.910276      4.652822
  H      -3.760081     -2.217739      5.588691
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.870553298675
  N      -2.994306     -3.738516      2.117897
  C      -2.153403     -4.736401      1.445971
  C      -1.911823     -5.933880      2.342862
  N      -3.154369     -6.310234      3.053461
  C      -4.222149     -6.835883      2.181379
  C      -5.556503     -6.688297      2.885228
  N      -5.716232     -5.328645      3.427593
  Mo     -3.971231     -4.354900      3.757183
  N      -2.968469     -4.981984      5.353629
  C      -3.172263     -6.425597      5.532244
  C      -2.864099     -7.183982      4.229193
  H      -4.212544     -6.633488      5.834402
  H      -2.538677     -6.822646      6.339911
  H      -3.457948     -8.107363      4.159353
  H      -1.804296     -7.472202      4.190629
  H      -6.333401     -6.924037      2.140340
  H      -5.643161     -7.459271      3.677669
  H      -4.224995     -6.236502      1.261593
  H      -4.035604     -7.890331      1.906545
  H      -1.163213     -4.328210      1.184202
  H      -2.614016     -5.054364      0.491354
  H      -1.186993     -5.663173      3.121920
  H      -1.503119     -6.786188      1.769424
  C       0.336973      1.890098      3.229291
  C      -0.847670      2.561996      2.537335
  C      -2.125084      2.505274      3.362178
  O      -2.530705      1.136885      3.606581
  C      -3.307815      0.576796      2.637662
  O      -3.773015      1.188806      1.678658
  N      -3.492130     -0.748115      2.891122
  C      -4.231030     -1.579336      1.966601
  C      -3.418806     -2.646426      1.195170
  C      -4.383966     -3.218742      0.093477
  C      -3.822300     -3.140803     -1.324941
  C      -3.458981     -1.700492     -1.696544
  C      -2.595257     -1.013613     -0.604059
  C      -2.202940     -1.972277      0.525774
  C      -9.628413     -0.749365     10.357242
  C      -9.776137     -1.970335      9.453827
  C      -8.446928     -2.388112      8.857642
  O      -8.698210     -3.505593      7.962495
  C      -7.608555     -3.926992      7.262752
  O      -6.487226     -3.437972      7.373077
  N      -7.933751     -4.963347      6.442018
  C      -6.960146     -5.527446      5.528361
  C      -7.055851     -5.063949      4.041461
  C      -8.199873     -5.858573      3.368319
  C      -8.576229     -5.278079      2.007322
  C      -9.212138     -3.877654      2.173184
  C      -8.855251     -3.262573      3.534495
  C      -7.402788     -3.551029      3.917002
  C      -2.944638      3.987900      7.142209
  C      -3.472254      2.577708      6.890689
  C      -2.400941      1.531558      7.139211
  O      -2.913330      0.249670      6.766746
  C      -1.942494     -0.713598      6.491983
  O      -0.734232     -0.449905      6.613645
  N      -2.520147     -1.862730      6.120702
  C      -1.631698     -2.908382      5.666263
  C      -1.929817     -4.342213      6.211210
  C      -2.423245     -4.274745      7.669231
  C      -1.314190     -3.822899      8.621414
  C      -0.076978     -4.758402      8.578418
  C      -0.187135     -5.807433      7.466946
  C      -0.596471     -5.169610      6.138367
  H       0.552901      2.379745      4.191374
  H       1.243877      1.941177      2.609493
  H       0.125255      0.831324      3.433457
  H      -1.045345      2.104700      1.554220
  H      -0.621989      3.624375      2.344809
  H      -2.944486      3.043345      2.867346
  H      -1.962070      2.925711      4.363804
  H      -3.065560     -1.130675      3.732726
  H      -4.668479     -0.890566      1.233466
  H      -5.073735     -2.079747      2.477600
  H      -4.645282     -4.254027      0.357462
  H      -5.334545     -2.659441      0.128616
  H      -4.558938     -3.540502     -2.040059
  H      -2.930466     -3.784403     -1.410561
  H      -2.933666     -1.689822     -2.663889
  H      -4.389284     -1.128713     -1.841931
  H      -3.131092     -0.153682     -0.179886
  H      -1.672653     -0.606267     -1.041040
  H      -1.536529     -2.741473      0.112942
  H      -1.622407     -1.438493      1.292830
  H      -9.233960      0.113645      9.796075
  H      -8.941227     -0.944977     11.195133
  H     -10.601654     -0.465043     10.781787
  H     -10.475241     -1.748956      8.633856
  H     -10.203557     -2.812060     10.019563
  H      -7.735394     -2.707725      9.637475
  H      -7.980620     -1.568785      8.287283
  H      -8.910909     -5.237586      6.400129
  H      -7.035752     -6.626216      5.565974
  H      -5.976478     -5.248308      5.927700
  H      -7.947042     -6.925121      3.306892
  H      -9.075519     -5.810035      4.037524
  H      -9.261179     -5.954550      1.475474
  H      -7.664925     -5.205734      1.391143
  H      -8.864120     -3.212833      1.368018
  H     -10.306446     -3.940590      2.072970
  H      -9.529568     -3.645366      4.317207
  H      -9.013012     -2.174067      3.509145
  H      -7.162011     -3.020966      4.844548
  H      -6.749715     -3.137322      3.134427
  H      -3.715658      4.745015      6.942454
  H      -2.078998      4.204757      6.500828
  H      -2.620497      4.116363      8.185504
  H      -4.344690      2.372516      7.533078
  H      -3.821783      2.481311      5.849077
  H      -2.103233      1.518442      8.205011
  H      -1.494499      1.751986      6.555674
  H      -5.169799     -3.237932      5.655030
  H      -0.592227     -2.634946      5.899952
  H      -1.689744     -3.026091      4.555912
  H      -3.269431     -3.576357      7.715266
  H      -2.800042     -5.265938      7.966338
  H      -1.022036     -2.797941      8.349345
  H      -1.716158     -3.763393      9.643356
  H       0.058446     -5.267526      9.545095
  H       0.833283     -4.163228      8.415633
  H      -0.919046     -6.578615      7.759867
  H       0.772565     -6.335078      7.347342
  H      -0.670060     -5.942568      5.358103
  H       0.214489     -4.498437      5.814581
  N      -4.651289     -2.691133      4.958878
  H      -5.249702     -1.917073      4.658514
  H      -3.761839     -2.224766      5.597480
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.871146161358
  N      -3.011476     -3.736138      2.118382
  C      -2.182691     -4.736355      1.436424
  C      -1.928437     -5.932622      2.330639
  N      -3.165097     -6.312620      3.049270
  C      -4.236826     -6.840000      2.182683
  C      -5.568662     -6.690996      2.893458
  N      -5.722659     -5.331629      3.434167
  Mo     -3.978313     -4.360125      3.760444
  N      -2.950289     -4.983863      5.341972
  C      -3.149234     -6.425285      5.529693
  C      -2.864616     -7.188435      4.222149
  H      -4.182771     -6.637951      5.852308
  H      -2.500719     -6.826058      6.323541
  H      -3.464017     -8.108790      4.158368
  H      -1.805708     -7.480930      4.171178
  H      -6.350449     -6.930812      2.153693
  H      -5.650484     -7.457340      3.692128
  H      -4.245660     -6.241017      1.261209
  H      -4.049135     -7.893177      1.903796
  H      -1.195482     -4.328016      1.159168
  H      -2.655752     -5.055012      0.486281
  H      -1.199994     -5.660376      3.105784
  H      -1.521266     -6.782086      1.751735
  C       0.410313      1.819287      3.270828
  C      -0.758899      2.515287      2.579452
  C      -2.033462      2.481718      3.409372
  O      -2.466712      1.116430      3.642769
  C      -3.257414      0.577403      2.672724
  O      -3.717797      1.208265      1.724041
  N      -3.468235     -0.743337      2.918758
  C      -4.217041     -1.557860      1.989200
  C      -3.425993     -2.629289      1.204301
  C      -4.407822     -3.180285      0.108972
  C      -3.861168     -3.104391     -1.316507
  C      -3.473284     -1.665809     -1.683880
  C      -2.583833     -1.003597     -0.600199
  C      -2.202200     -1.971883      0.529957
  C      -9.626437     -0.777663     10.396028
  C      -9.787566     -2.002446      9.494029
  C      -8.462568     -2.418600      8.888617
  O      -8.717785     -3.520786      7.978190
  C      -7.626635     -3.928832      7.270650
  O      -6.509246     -3.429276      7.375539
  N      -7.946469     -4.965068      6.448225
  C      -6.970675     -5.525388      5.535751
  C      -7.063720     -5.063296      4.047527
  C      -8.208657     -5.853948      3.371246
  C      -8.571785     -5.273422      2.005912
  C      -9.202620     -3.869380      2.161204
  C      -8.853962     -3.254500      3.526163
  C      -7.406474     -3.548081      3.923951
  C      -3.037569      3.984808      7.044496
  C      -3.536267      2.569075      6.765948
  C      -2.469408      1.537710      7.088718
  O      -2.945515      0.238546      6.720515
  C      -1.953427     -0.708996      6.462924
  O      -0.751205     -0.433229      6.603838
  N      -2.515231     -1.864859      6.083127
  C      -1.616531     -2.907179      5.648947
  C      -1.914213     -4.337981      6.197562
  C      -2.413887     -4.259864      7.652784
  C      -1.311440     -3.794754      8.610961
  C      -0.063017     -4.712861      8.569488
  C      -0.159182     -5.773376      7.465658
  C      -0.575320     -5.155950      6.131484
  H       0.637215      2.305194      4.234320
  H       1.319463      1.845017      2.650367
  H       0.162848      0.768329      3.482454
  H      -0.962145      2.063836      1.594397
  H      -0.513612      3.574826      2.396238
  H      -2.843863      3.040663      2.922829
  H      -1.858535      2.883648      4.417052
  H      -3.053649     -1.137314      3.762785
  H      -4.645795     -0.861678      1.258336
  H      -5.065697     -2.051403      2.493607
  H      -4.681228     -4.214418      0.368773
  H      -5.350099     -2.607269      0.158187
  H      -4.609406     -3.487712     -2.028674
  H      -2.977646     -3.761479     -1.403606
  H      -2.960095     -1.668934     -2.657942
  H      -4.394444     -1.076322     -1.824850
  H      -3.090304     -0.128893     -0.169304
  H      -1.654177     -0.621905     -1.047402
  H      -1.553762     -2.749830      0.108216
  H      -1.608789     -1.449536      1.294609
  H      -9.239443      0.082150      9.829905
  H      -8.929866     -0.976343     11.224130
  H     -10.586374     -0.487992     10.838401
  H     -10.497676     -1.785595      8.678685
  H     -10.206204     -2.845064     10.071185
  H      -7.756765     -2.751689      9.664363
  H      -7.989631     -1.597841      8.329084
  H      -8.919649     -5.256356      6.414074
  H      -7.052215     -6.624856      5.576125
  H      -5.987003     -5.247883      5.934449
  H      -7.961115     -6.921895      3.312205
  H      -9.087525     -5.798116      4.036274
  H      -9.253650     -5.948655      1.467701
  H      -7.653251     -5.204897      1.399265
  H      -8.842943     -3.207828      1.356235
  H     -10.298000     -3.927356      2.049794
  H      -9.538099     -3.635561      4.302853
  H      -9.006070     -2.165028      3.500770
  H      -7.176081     -3.021050      4.856770
  H      -6.739717     -3.137859      3.149791
  H      -3.802018      4.729864      6.783789
  H      -2.128471      4.206295      6.463839
  H      -2.788311      4.124427      8.108565
  H      -4.444971      2.356786      7.354538
  H      -3.818053      2.469500      5.706197
  H      -2.229102      1.557645      8.167222
  H      -1.533045      1.746561      6.545918
  H      -5.169345     -3.251974      5.662632
  H      -0.581790     -2.632004      5.903085
  H      -1.650767     -3.028076      4.539212
  H      -3.265812     -3.567772      7.688895
  H      -2.788901     -5.249168      7.955946
  H      -1.027639     -2.763894      8.347016
  H      -1.720418     -3.749375      9.632854
  H       0.077180     -5.214866      9.538300
  H       0.843209     -4.108015      8.405719
  H      -0.888207     -6.546404      7.762312
  H       0.808946     -6.287648      7.351556
  H      -0.650072     -5.939724      5.366343
  H       0.230716     -4.487455      5.794097
  N      -4.656098     -2.704908      4.966149
  H      -5.257290     -1.936485      4.660034
  H      -3.754020     -2.231931      5.591525
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.871707994594
  N      -3.017587     -3.725260      2.124655
  C      -2.192295     -4.724876      1.437641
  C      -1.929305     -5.921926      2.328793
  N      -3.162137     -6.309094      3.049500
  C      -4.232840     -6.836812      2.184225
  C      -5.563715     -6.692950      2.897888
  N      -5.719977     -5.334489      3.441574
  Mo     -3.977436     -4.360383      3.767414
  N      -2.935305     -4.983565      5.340118
  C      -3.132359     -6.424229      5.528462
  C      -2.856809     -7.186672      4.218293
  H      -4.163872     -6.638540      5.857931
  H      -2.477842     -6.827432      6.316292
  H      -3.458287     -8.104912      4.155101
  H      -1.799227     -7.480921      4.161096
  H      -6.345036     -6.933225      2.158512
  H      -5.642783     -7.460782      3.696118
  H      -4.245508     -6.234242      1.264987
  H      -4.041874     -7.888179      1.900973
  H      -1.207402     -4.315008      1.154243
  H      -2.670696     -5.044057      0.490104
  H      -1.200451     -5.646957      3.102780
  H      -1.519782     -6.768717      1.747136
  C       0.488670      1.779646      3.262738
  C      -0.671182      2.475346      2.555822
  C      -1.945158      2.470955      3.383553
  O      -2.397555      1.116041      3.632722
  C      -3.214096      0.588296      2.678886
  O      -3.680683      1.225862      1.735818
  N      -3.438049     -0.731365      2.931742
  C      -4.204137     -1.536761      2.007429
  C      -3.432093     -2.615853      1.213776
  C      -4.429125     -3.161317      0.131674
  C      -3.902481     -3.078266     -1.301542
  C      -3.517426     -1.638993     -1.663850
  C      -2.602839     -0.991711     -0.592474
  C      -2.211652     -1.969218      0.526714
  C      -9.679574     -0.785972     10.398158
  C      -9.830712     -2.007695      9.489546
  C      -8.498225     -2.416657      8.891008
  O      -8.741264     -3.518857      7.975297
  C      -7.643977     -3.927987      7.275750
  O      -6.528926     -3.424445      7.385975
  N      -7.955383     -4.966095      6.451841
  C      -6.973898     -5.526932      5.545266
  C      -7.062409     -5.066750      4.056174
  C      -8.207151     -5.856761      3.380297
  C      -8.569115     -5.275794      2.015448
  C      -9.199863     -3.871439      2.170416
  C      -8.848541     -3.253431      3.531950
  C      -7.402707     -3.550103      3.930849
  C      -3.110630      3.974831      7.024764
  C      -3.587709      2.553735      6.734887
  C      -2.513663      1.537914      7.080253
  O      -2.969062      0.231886      6.713362
  C      -1.965702     -0.704673      6.462667
  O      -0.768079     -0.419279      6.613974
  N      -2.514620     -1.864382      6.075346
  C      -1.605448     -2.901709      5.648779
  C      -1.899281     -4.336299      6.192694
  C      -2.393137     -4.264327      7.650201
  C      -1.289809     -3.797683      8.604268
  C      -0.037754     -4.710263      8.556574
  C      -0.136364     -5.770777      7.452115
  C      -0.559669     -5.151729      6.117785
  H       0.718299      2.279506      4.217546
  H       1.398836      1.782683      2.645813
  H       0.226181      0.737264      3.494771
  H      -0.877269      2.006831      1.580731
  H      -0.416296      3.529092      2.354110
  H      -2.748867      3.032827      2.890205
  H      -1.765058      2.881059      4.386433
  H      -3.023865     -1.128469      3.774453
  H      -4.629079     -0.834709      1.280820
  H      -5.055880     -2.021550      2.510639
  H      -4.698169     -4.196909      0.389712
  H      -5.370489     -2.588265      0.196641
  H      -4.659229     -3.456509     -2.005633
  H      -3.021407     -3.734091     -1.403878
  H      -3.027843     -1.638737     -2.650128
  H      -4.438614     -1.045797     -1.781050
  H      -3.090783     -0.113163     -0.148874
  H      -1.676660     -0.619992     -1.053675
  H      -1.579422     -2.752841      0.087709
  H      -1.600627     -1.456934      1.286570
  H      -9.305589      0.082718      9.840007
  H      -8.973210     -0.985926     11.217949
  H     -10.641601     -0.507751     10.848265
  H     -10.540611     -1.790038      8.675240
  H     -10.245729     -2.853660     10.058606
  H      -7.793589     -2.749547      9.668047
  H      -8.025713     -1.592314      8.339151
  H      -8.924171     -5.265418      6.417147
  H      -7.055695     -6.626326      5.587590
  H      -5.992385     -5.248146      5.946704
  H      -7.961690     -6.925228      3.321166
  H      -9.085246     -5.798907      4.044867
  H      -9.249063     -5.951057      1.475837
  H      -7.649976     -5.207107      1.411031
  H      -8.843331     -3.212566      1.363761
  H     -10.293621     -3.929585      2.062693
  H      -9.532868     -3.629460      4.308939
  H      -8.997689     -2.163414      3.504126
  H      -7.172678     -3.022650      4.863344
  H      -6.734216     -3.143051      3.157862
  H      -3.875029      4.711330      6.740794
  H      -2.188234      4.205045      6.465683
  H      -2.889588      4.117635      8.095743
  H      -4.504066      2.329426      7.303265
  H      -3.845816      2.453560      5.669725
  H      -2.287289      1.569862      8.161782
  H      -1.573104      1.752607      6.550098
  H      -5.173427     -3.265771      5.678755
  H      -0.576473     -2.621842      5.916613
  H      -1.623616     -3.018051      4.538289
  H      -3.247879     -3.575121      7.692078
  H      -2.761726     -5.257854      7.953323
  H      -1.013238     -2.768032      8.340907
  H      -1.694140     -3.755778      9.624716
  H       0.110391     -5.213506      9.524637
  H       0.864970     -4.101000      8.388557
  H      -0.864038     -6.544798      7.750218
  H       0.831776     -6.282577      7.334292
  H      -0.638698     -5.936408      5.351063
  H       0.243244     -4.479415      5.775677
  N      -4.659896     -2.716994      4.984511
  H      -5.263598     -1.953356      4.674469
  H      -3.751987     -2.239387      5.603004
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.872484298213
  N      -3.034234     -3.715785      2.131957
  C      -2.212773     -4.714512      1.437664
  C      -1.945492     -5.917505      2.319363
  N      -3.172633     -6.312538      3.046317
  C      -4.244571     -6.845726      2.186333
  C      -5.573769     -6.703335      2.903783
  N      -5.729855     -5.342304      3.443585
  Mo     -3.988987     -4.362756      3.771486
  N      -2.924939     -4.980955      5.332946
  C      -3.118041     -6.421044      5.524544
  C      -2.856903     -7.186526      4.213150
  H      -4.146401     -6.635687      5.864615
  H      -2.454512     -6.822101      6.305950
  H      -3.463337     -8.101875      4.158140
  H      -1.801719     -7.485630      4.145478
  H      -6.356678     -6.946300      2.167265
  H      -5.651058     -7.468465      3.703855
  H      -4.261623     -6.244719      1.266366
  H      -4.053349     -7.897398      1.906159
  H      -1.229079     -4.306931      1.154546
  H      -2.694372     -5.029047      0.491342
  H      -1.212372     -5.645997      3.090253
  H      -1.538686     -6.760324      1.730167
  C       0.569861      1.714888      3.306057
  C      -0.569999      2.430585      2.585525
  C      -1.852683      2.451357      3.398133
  O      -2.332900      1.107196      3.648165
  C      -3.160496      0.595935      2.694279
  O      -3.602300      1.238692      1.744640
  N      -3.422294     -0.717164      2.952577
  C      -4.198173     -1.512534      2.028165
  C      -3.438894     -2.597327      1.226192
  C      -4.443777     -3.132105      0.148381
  C      -3.922375     -3.038700     -1.286133
  C      -3.535160     -1.598577     -1.637252
  C      -2.607231     -0.967936     -0.569430
  C      -2.216512     -1.955934      0.540458
  C      -9.657019     -0.802192     10.433956
  C      -9.825801     -2.014123      9.519164
  C      -8.502262     -2.423581      8.904795
  O      -8.753702     -3.520627      7.983844
  C      -7.660740     -3.929649      7.279062
  O      -6.545364     -3.424203      7.384593
  N      -7.974340     -4.963878      6.451840
  C      -6.989826     -5.526628      5.549993
  C      -7.074156     -5.071669      4.059366
  C      -8.216682     -5.863804      3.384781
  C      -8.572432     -5.290473      2.015511
  C      -9.203735     -3.885891      2.161831
  C      -8.856134     -3.259252      3.518954
  C      -7.412617     -3.554724      3.925393
  C      -3.211810      3.961497      6.940720
  C      -3.650354      2.531564      6.627849
  C      -2.587295      1.535134      7.052941
  O      -3.009344      0.223120      6.673062
  C      -1.989657     -0.700685      6.453067
  O      -0.799772     -0.402304      6.637999
  N      -2.513381     -1.866065      6.046066
  C      -1.587297     -2.898377      5.641480
  C      -1.886207     -4.331562      6.182263
  C      -2.379680     -4.261672      7.640620
  C      -1.280871     -3.780970      8.592339
  C      -0.014984     -4.674807      8.535142
  C      -0.111640     -5.746183      7.443162
  C      -0.545869     -5.145034      6.103375
  H       0.792706      2.211170      4.263669
  H       1.487451      1.704808      2.700985
  H       0.292223      0.675662      3.535629
  H      -0.773856      1.957778      1.612090
  H      -0.298833      3.479524      2.377933
  H      -2.644070      3.021065      2.895184
  H      -1.675462      2.865790      4.399215
  H      -3.030657     -1.113863      3.808419
  H      -4.617670     -0.801600      1.305875
  H      -5.055155     -1.987947      2.527600
  H      -4.713533     -4.169195      0.399873
  H      -5.382480     -2.555939      0.218011
  H      -4.683922     -3.409495     -1.988085
  H      -3.046265     -3.695171     -1.402599
  H      -3.061698     -1.586770     -2.630368
  H      -4.454866     -1.001257     -1.733200
  H      -3.083840     -0.088011     -0.119801
  H      -1.681183     -0.604430     -1.036624
  H      -1.593512     -2.740009      0.089868
  H      -1.599145     -1.455896      1.303230
  H      -9.304156      0.077503      9.873093
  H      -8.923332     -1.005590     11.230973
  H     -10.610105     -0.534394     10.914254
  H     -10.542005     -1.786239      8.718029
  H     -10.238003     -2.860524     10.083741
  H      -7.788006     -2.762635      9.671601
  H      -8.032369     -1.595928      8.353182
  H      -8.937149     -5.277080      6.426792
  H      -7.065490     -6.625358      5.594332
  H      -6.009605     -5.244705      5.952385
  H      -7.974391     -6.933357      3.333794
  H      -9.097317     -5.798994      4.044641
  H      -9.249267     -5.967346      1.475721
  H      -7.650372     -5.224997      1.416132
  H      -8.846178     -3.233572      1.351959
  H     -10.295801     -3.944205      2.053430
  H      -9.543521     -3.627219      4.295573
  H      -9.004248     -2.169311      3.483567
  H      -7.186643     -3.024655      4.856513
  H      -6.741621     -3.149160      3.155183
  H      -3.950187      4.691968      6.578891
  H      -2.243877      4.189330      6.461263
  H      -3.086488      4.116141      8.022853
  H      -4.602316      2.301696      7.132389
  H      -3.831022      2.417513      5.546731
  H      -2.423457      1.583730      8.145150
  H      -1.620148      1.754287      6.578575
  H      -5.184137     -3.280286      5.693865
  H      -0.568394     -2.611804      5.937828
  H      -1.575972     -3.010915      4.531123
  H      -3.242427     -3.581074      7.682867
  H      -2.739810     -5.258313      7.948886
  H      -1.020633     -2.746430      8.332049
  H      -1.683179     -3.748943      9.614526
  H       0.155207     -5.166328      9.504422
  H       0.874047     -4.053398      8.345430
  H      -0.833343     -6.520601      7.752024
  H       0.858159     -6.254210      7.324726
  H      -0.630119     -5.939526      5.346199
  H       0.252433     -4.474797      5.743108
  N      -4.674143     -2.728865      4.997248
  H      -5.283133     -1.971847      4.682527
  H      -3.751801     -2.240459      5.603264
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.873335040118
  N      -3.054450     -3.710168      2.135180
  C      -2.242702     -4.709586      1.429079
  C      -1.964251     -5.913653      2.304833
  N      -3.181954     -6.315354      3.042518
  C      -4.257897     -6.854916      2.193355
  C      -5.581402     -6.716061      2.921532
  N      -5.740053     -5.350934      3.455211
  Mo     -4.000490     -4.364505      3.777018
  N      -2.913615     -4.973813      5.325680
  C      -3.104798     -6.413836      5.520513
  C      -2.850690     -7.181587      4.208987
  H      -4.131776     -6.627366      5.866188
  H      -2.435580     -6.809557      6.300134
  H      -3.454406     -8.099314      4.164375
  H      -1.795638     -7.477432      4.131704
  H      -6.369140     -6.963977      2.192219
  H      -5.650286     -7.478606      3.724428
  H      -4.285867     -6.254964      1.273787
  H      -4.065680     -7.907095      1.915705
  H      -1.261284     -4.305561      1.133496
  H      -2.739296     -5.022986      0.490030
  H      -1.224661     -5.639763      3.068756
  H      -1.559955     -6.754595      1.711212
  C       0.648578      1.670725      3.335167
  C      -0.479013      2.408490      2.614980
  C      -1.768140      2.431290      3.417392
  O      -2.258811      1.090280      3.658088
  C      -3.106539      0.599074      2.710871
  O      -3.540719      1.249918      1.764223
  N      -3.391996     -0.711518      2.966963
  C      -4.187427     -1.489729      2.045744
  C      -3.451486     -2.585539      1.233885
  C      -4.477348     -3.104996      0.167945
  C      -3.968738     -3.015963     -1.270194
  C      -3.558274     -1.581838     -1.622622
  C      -2.606500     -0.967243     -0.566904
  C      -2.224209     -1.960677      0.539512
  C      -9.677207     -0.826938     10.462722
  C      -9.855623     -2.027636      9.535954
  C      -8.535077     -2.429965      8.911657
  O      -8.786369     -3.521200      7.984102
  C      -7.691771     -3.927828      7.283354
  O      -6.577054     -3.422198      7.393736
  N      -7.999688     -4.959610      6.454686
  C      -7.007293     -5.524227      5.561805
  C      -7.086137     -5.079408      4.068198
  C      -8.221554     -5.879568      3.390322
  C      -8.559969     -5.321643      2.008856
  C      -9.192504     -3.916351      2.133570
  C      -8.867054     -3.279106      3.492665
  C      -7.427936     -3.565136      3.921503
  C      -3.259005      3.967145      6.914258
  C      -3.675291      2.533473      6.585673
  C      -2.616411      1.540864      7.033548
  O      -3.029446      0.226727      6.651004
  C      -2.003608     -0.688970      6.431187
  O      -0.816375     -0.381384      6.623822
  N      -2.513065     -1.859378      6.014728
  C      -1.571952     -2.888521      5.629929
  C      -1.874271     -4.319504      6.170719
  C      -2.365499     -4.248985      7.628307
  C      -1.271449     -3.757811      8.578710
  C       0.008498     -4.633483      8.512745
  C      -0.083437     -5.715247      7.431333
  C      -0.533832     -5.133147      6.088215
  H       0.861826      2.148076      4.303643
  H       1.571565      1.667517      2.739983
  H       0.370072      0.628417      3.543119
  H      -0.680911      1.946108      1.635526
  H      -0.199429      3.456874      2.415976
  H      -2.555321      3.007015      2.914417
  H      -1.592179      2.843728      4.419491
  H      -3.003208     -1.115105      3.820794
  H      -4.604107     -0.766931      1.331992
  H      -5.048202     -1.957544      2.546345
  H      -4.758814     -4.138582      0.420191
  H      -5.406706     -2.514764      0.244231
  H      -4.748607     -3.370821     -1.962050
  H      -3.108233     -3.690714     -1.406695
  H      -3.099151     -1.569567     -2.622297
  H      -4.469176     -0.966883     -1.698705
  H      -3.063282     -0.075640     -0.117987
  H      -1.677276     -0.623520     -1.046325
  H      -1.613077     -2.750357      0.084033
  H      -1.597534     -1.471758      1.298963
  H      -9.326760      0.055818      9.908834
  H      -8.939852     -1.040118     11.250718
  H     -10.624606     -0.556070     10.953095
  H     -10.578327     -1.789737      8.742605
  H     -10.263754     -2.881894     10.093046
  H      -7.811672     -2.772377      9.670296
  H      -8.070437     -1.594705      8.364015
  H      -8.956700     -5.291493      6.437946
  H      -7.073020     -6.623070      5.609198
  H      -6.028451     -5.236780      5.967481
  H      -7.980300     -6.949914      3.355451
  H      -9.111088     -5.806179      4.038440
  H      -9.230846     -6.003256      1.466445
  H      -7.629747     -5.262465      1.420478
  H      -8.819510     -3.270815      1.323091
  H     -10.284164     -3.975096      2.007169
  H      -9.565699     -3.642960      4.263230
  H      -9.018346     -2.189620      3.447612
  H      -7.216549     -3.031059      4.853977
  H      -6.749919     -3.155921      3.158547
  H      -3.992447      4.692731      6.533847
  H      -2.280768      4.203990      6.458460
  H      -3.159201      4.117883      8.000512
  H      -4.639278      2.299145      7.063267
  H      -3.822968      2.417391      5.501635
  H      -2.470252      1.592890      8.125160
  H      -1.642713      1.761259      6.574707
  H      -5.188004     -3.283677      5.709385
  H      -0.562609     -2.594047      5.951020
  H      -1.532037     -2.999474      4.520762
  H      -3.232571     -3.573646      7.668192
  H      -2.719244     -5.245641      7.942740
  H      -1.029440     -2.716573      8.322926
  H      -1.670543     -3.736561      9.602845
  H       0.200816     -5.114319      9.484201
  H       0.882627     -3.997944      8.303130
  H      -0.791027     -6.496918      7.753238
  H       0.889553     -6.215798      7.308415
  H      -0.623799     -5.937963      5.342019
  H       0.257382     -4.466936      5.707163
  N      -4.681597     -2.732252      5.007014
  H      -5.297390     -1.984175      4.682002
  H      -3.745503     -2.235617      5.598675
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.874202070098
  N      -3.075651     -3.710175      2.135245
  C      -2.275557     -4.711603      1.416697
  C      -1.982400     -5.914570      2.289720
  N      -3.189224     -6.323356      3.040016
  C      -4.269583     -6.872939      2.204036
  C      -5.586730     -6.737721      2.944598
  N      -5.749549     -5.367468      3.462439
  Mo     -4.013073     -4.370318      3.779001
  N      -2.899770     -4.964481      5.314809
  C      -3.087050     -6.404679      5.517807
  C      -2.840504     -7.178804      4.208812
  H      -4.111245     -6.618122      5.871039
  H      -2.411246     -6.790759      6.296964
  H      -3.440797     -8.100158      4.179512
  H      -1.784806     -7.471429      4.122367
  H      -6.380863     -6.997730      2.226388
  H      -5.642505     -7.492102      3.756079
  H      -4.310741     -6.276466      1.282500
  H      -4.074598     -7.926293      1.930994
  H      -1.296585     -4.309993      1.103512
  H      -2.791344     -5.025594      0.486343
  H      -1.235156     -5.636047      3.044921
  H      -1.579890     -6.753995      1.692581
  C       0.708858      1.611119      3.393488
  C      -0.399810      2.378818      2.674410
  C      -1.700749      2.399270      3.460893
  O      -2.205179      1.058430      3.675244
  C      -3.062639      0.589918      2.724459
  O      -3.488446      1.256544      1.784505
  N      -3.381138     -0.712252      2.978721
  C      -4.184779     -1.475596      2.056969
  C      -3.464969     -2.577318      1.238884
  C      -4.501237     -3.083434      0.176059
  C      -4.000494     -2.984992     -1.264576
  C      -3.583346     -1.551796     -1.607929
  C      -2.610189     -0.957440     -0.558627
  C      -2.234881     -1.964126      0.537870
  C      -9.670868     -0.831724     10.482517
  C      -9.866740     -2.022675      9.544601
  C      -8.553934     -2.424954      8.906282
  O      -8.811007     -3.510412      7.973250
  C      -7.716100     -3.917923      7.275777
  O      -6.600717     -3.417900      7.393735
  N      -8.020458     -4.952709      6.446435
  C      -7.021151     -5.522591      5.565816
  C      -7.096167     -5.089656      4.069767
  C      -8.231356     -5.892773      3.393970
  C      -8.565353     -5.342643      2.007677
  C      -9.194053     -3.933980      2.122545
  C      -8.870477     -3.287622      3.477105
  C      -7.433558     -3.575610      3.911589
  C      -3.318315      3.960448      6.879898
  C      -3.705468      2.524836      6.518670
  C      -2.666654      1.532226      7.013233
  O      -3.060551      0.215991      6.610622
  C      -2.021346     -0.685855      6.409631
  O      -0.842134     -0.371376      6.639844
  N      -2.506707     -1.858728      5.969391
  C      -1.546249     -2.880490      5.613295
  C      -1.856389     -4.307320      6.153660
  C      -2.345344     -4.231278      7.611095
  C      -1.254516     -3.723201      8.557464
  C       0.039932     -4.576739      8.484957
  C      -0.050874     -5.676135      7.422405
  C      -0.517961     -5.125366      6.072755
  H       0.907509      2.058533      4.379574
  H       1.641961      1.618786      2.813849
  H       0.424535      0.564804      3.565266
  H      -0.593452      1.940071      1.680821
  H      -0.105705      3.427226      2.499738
  H      -2.476712      2.991981      2.959237
  H      -1.530539      2.797142      4.471078
  H      -3.011142     -1.117909      3.844505
  H      -4.600715     -0.746901      1.348631
  H      -5.045441     -1.940204      2.559428
  H      -4.786610     -4.117497      0.421734
  H      -5.426364     -2.488077      0.260852
  H      -4.789390     -3.328742     -1.952756
  H      -3.147507     -3.665039     -1.418129
  H      -3.138716     -1.525197     -2.613315
  H      -4.490103     -0.927800     -1.659594
  H      -3.049431     -0.061533     -0.103104
  H      -1.680670     -0.625254     -1.045018
  H      -1.638003     -2.757641      0.071194
  H      -1.594940     -1.492019      1.296803
  H      -9.325179      0.055011      9.932005
  H      -8.923435     -1.054584     11.258101
  H     -10.608828     -0.558848     10.987969
  H     -10.595161     -1.771956      8.758766
  H     -10.275331     -2.881680     10.097188
  H      -7.823964     -2.771350      9.656888
  H      -8.092741     -1.586104      8.360640
  H      -8.971789     -5.301343      6.438835
  H      -7.077082     -6.621671      5.618651
  H      -6.044459     -5.229246      5.972810
  H      -7.992839     -6.964371      3.367359
  H      -9.122443     -5.813794      4.038333
  H      -9.236531     -6.026229      1.467238
  H      -7.634011     -5.289578      1.421669
  H      -8.817916     -3.294656      1.309334
  H     -10.284482     -3.990920      1.993981
  H      -9.572174     -3.642160      4.248445
  H      -9.018141     -2.197478      3.422096
  H      -7.221790     -3.035390      4.841210
  H      -6.755116     -3.170342      3.147635
  H      -4.031810      4.686193      6.464863
  H      -2.318704      4.204920      6.481718
  H      -3.280133      4.102054      7.970530
  H      -4.693921      2.283235      6.944687
  H      -3.791917      2.410794      5.427811
  H      -2.570215      1.580525      8.110195
  H      -1.673035      1.756093      6.596414
  H      -5.187063     -3.288883      5.719583
  H      -0.550449     -2.575726      5.967645
  H      -1.469456     -2.990999      4.507152
  H      -3.219205     -3.564665      7.648288
  H      -2.689976     -5.227954      7.933332
  H      -1.029662     -2.677653      8.301548
  H      -1.648865     -3.708698      9.583758
  H       0.256377     -5.037155      9.460925
  H       0.898740     -3.928354      8.249264
  H      -0.745840     -6.461245      7.764220
  H       0.925462     -6.171226      7.298882
  H      -0.617355     -5.946200      5.348888
  H       0.267904     -4.471645      5.663216
  N      -4.690737     -2.738049      5.008005
  H      -5.316961     -2.002507      4.676073
  H      -3.735330     -2.227881      5.584256
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.875112370666
  N      -3.095025     -3.708735      2.136245
  C      -2.302731     -4.712197      1.410827
  C      -2.001152     -5.914501      2.279482
  N      -3.199716     -6.326900      3.038304
  C      -4.284599     -6.882086      2.212752
  C      -5.595219     -6.747538      2.962848
  N      -5.760788     -5.374507      3.471486
  Mo     -4.026119     -4.371670      3.782229
  N      -2.888796     -4.952583      5.303873
  C      -3.077917     -6.393523      5.515297
  C      -2.838921     -7.174707      4.208982
  H      -4.100972     -6.603279      5.873998
  H      -2.399550     -6.772952      6.295756
  H      -3.437180     -8.097741      4.193152
  H      -1.783273     -7.466828      4.115247
  H      -6.394547     -7.014992      2.252911
  H      -5.639892     -7.497611      3.778919
  H      -4.335328     -6.289169      1.290047
  H      -4.088767     -7.936280      1.942019
  H      -1.327314     -4.311659      1.091210
  H      -2.825973     -5.024027      0.485851
  H      -1.248298     -5.635265      3.028154
  H      -1.600680     -6.751626      1.677883
  C       0.777643      1.542875      3.440992
  C      -0.312713      2.333231      2.717980
  C      -1.622876      2.363700      3.491232
  O      -2.145490      1.027677      3.687605
  C      -3.021299      0.584433      2.741693
  O      -3.435885      1.262765      1.804582
  N      -3.358093     -0.715791      2.990439
  C      -4.179230     -1.458282      2.069131
  C      -3.480675     -2.567995      1.245005
  C      -4.530392     -3.059172      0.186273
  C      -4.042747     -2.957095     -1.258874
  C      -3.615706     -1.526316     -1.597387
  C      -2.620146     -0.949458     -0.556116
  C      -2.250665     -1.966572      0.531789
  C      -9.670672     -0.853594     10.511431
  C      -9.879243     -2.035704      9.562282
  C      -8.571361     -2.431691      8.909647
  O      -8.831777     -3.509228      7.970907
  C      -7.735011     -3.915646      7.276873
  O      -6.619206     -3.417068      7.400423
  N      -8.037293     -4.944963      6.440722
  C      -7.033722     -5.515904      5.569294
  C      -7.107213     -5.093029      4.071228
  C      -8.242115     -5.899771      3.399170
  C      -8.560737     -5.367288      2.002505
  C      -9.184069     -3.954469      2.092624
  C      -8.877733     -3.297996      3.447649
  C      -7.444633     -3.581800      3.902112
  C      -3.374050      3.952656      6.853212
  C      -3.737929      2.518775      6.462380
  C      -2.716289      1.526494      6.990679
  O      -3.088901      0.208811      6.568055
  C      -2.037216     -0.682192      6.389366
  O      -0.866753     -0.364506      6.657073
  N      -2.500027     -1.855596      5.924882
  C      -1.523003     -2.870246      5.598359
  C      -1.841648     -4.293557      6.138455
  C      -2.329046     -4.211166      7.597635
  C      -1.241806     -3.682586      8.539721
  C       0.068207     -4.510892      8.459926
  C      -0.019929     -5.629961      7.418450
  C      -0.502755     -5.111281      6.062634
  H       0.963698      1.966438      4.440011
  H       1.721180      1.556473      2.877498
  H       0.484282      0.494540      3.582723
  H      -0.501171      1.913623      1.715098
  H       0.001728      3.378486      2.561497
  H      -2.382847      2.976274      2.987656
  H      -1.455570      2.749499      4.507797
  H      -2.990012     -1.130748      3.849938
  H      -4.593428     -0.723025      1.366913
  H      -5.040499     -1.916756      2.577928
  H      -4.823325     -4.091786      0.428692
  H      -5.449278     -2.455814      0.283529
  H      -4.842881     -3.288131     -1.941250
  H      -3.198301     -3.645984     -1.426159
  H      -3.180578     -1.492154     -2.606995
  H      -4.516522     -0.891510     -1.631669
  H      -3.040223     -0.048036     -0.092601
  H      -1.690936     -0.628938     -1.050473
  H      -1.667845     -2.764153      0.055778
  H      -1.596040     -1.508085      1.287002
  H      -9.324747      0.034424      9.965614
  H      -8.920307     -1.085954     11.279610
  H     -10.600764     -0.578767     11.024746
  H     -10.614111     -1.774457      8.781778
  H     -10.286891     -2.901837     10.111811
  H      -7.836844     -2.780193      9.652702
  H      -8.116273     -1.588066      8.366907
  H      -8.985313     -5.300454      6.438666
  H      -7.081259     -6.615156      5.627657
  H      -6.060281     -5.216643      5.977587
  H      -8.007763     -6.972448      3.390720
  H      -9.139262     -5.807381      4.034498
  H      -9.230405     -6.054800      1.465850
  H      -7.622849     -5.325939      1.424278
  H      -8.790712     -3.323140      1.278948
  H     -10.275472     -4.007868      1.946015
  H      -9.590237     -3.647499      4.213850
  H      -9.024600     -2.208984      3.380965
  H      -7.243707     -3.036318      4.831808
  H      -6.757227     -3.177690      3.142594
  H      -4.076305      4.678716      6.421983
  H      -2.363224      4.207405      6.496117
  H      -3.378934      4.081167      7.945991
  H      -4.741082      2.265433      6.847355
  H      -3.778607      2.412523      5.367229
  H      -2.662956      1.563371      8.092664
  H      -1.710028      1.758782      6.611227
  H      -5.181025     -3.286017      5.731289
  H      -0.541414     -2.556935      5.986250
  H      -1.409581     -2.979266      4.496217
  H      -3.210850     -3.555375      7.633068
  H      -2.661666     -5.209647      7.925754
  H      -1.035495     -2.632365      8.282595
  H      -1.630763     -3.674827      9.569801
  H       0.309742     -4.946837      9.440166
  H       0.909575     -3.850173      8.197669
  H      -0.701396     -6.418407      7.781995
  H       0.961192     -6.117468      7.296175
  H      -0.605203     -5.947890      5.358559
  H       0.277583     -4.464334      5.630327
  N      -4.695596     -2.738122      5.010770
  H      -5.332492     -2.015273      4.673856
  H      -3.716294     -2.216536      5.569849
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.876097183616
  N      -3.109468     -3.707987      2.134756
  C      -2.325336     -4.714830      1.404482
  C      -2.012481     -5.911795      2.276456
  N      -3.204715     -6.326113      3.041942
  C      -4.293872     -6.888016      2.226358
  C      -5.599042     -6.752324      2.982841
  N      -5.767223     -5.377700      3.481442
  Mo     -4.035332     -4.369627      3.784818
  N      -2.876040     -4.934319      5.293825
  C      -3.069622     -6.375614      5.516928
  C      -2.834790     -7.166382      4.216115
  H      -4.092791     -6.579883      5.878029
  H      -2.392927     -6.748725      6.301763
  H      -3.429905     -8.091482      4.212558
  H      -1.778758     -7.456982      4.118871
  H      -6.401505     -7.028675      2.280852
  H      -5.633799     -7.497170      3.803679
  H      -4.351530     -6.301295      1.300430
  H      -4.097509     -7.943198      1.959813
  H      -1.353706     -4.312478      1.071481
  H      -2.860223     -5.029718      0.486141
  H      -1.256024     -5.626414      3.019561
  H      -1.610393     -6.748512      1.674714
  C       0.836616      1.482351      3.480380
  C      -0.231076      2.292522      2.747513
  C      -1.553919      2.333693      3.500194
  O      -2.088998      1.001178      3.682662
  C      -2.966240      0.568809      2.732810
  O      -3.374058      1.259997      1.800618
  N      -3.330550     -0.717533      2.987964
  C      -4.172789     -1.445251      2.072013
  C      -3.496268     -2.564952      1.246555
  C      -4.558562     -3.046603      0.193914
  C      -4.085929     -2.951042     -1.256717
  C      -3.645802     -1.524945     -1.599322
  C      -2.630535     -0.958199     -0.568426
  C      -2.267056     -1.977325      0.518176
  C      -9.725394     -0.891158     10.530607
  C      -9.921688     -2.061865      9.563682
  C      -8.607304     -2.446409      8.913424
  O      -8.857845     -3.521046      7.970365
  C      -7.753643     -3.922507      7.284309
  O      -6.638527     -3.425033      7.420295
  N      -8.050460     -4.944118      6.436857
  C      -7.040571     -5.509271      5.570870
  C      -7.112588     -5.091259      4.071638
  C      -8.250579     -5.897456      3.402147
  C      -8.567783     -5.368217      2.004202
  C      -9.185782     -3.952044      2.089038
  C      -8.877517     -3.291288      3.441476
  C      -7.445210     -3.580057      3.897397
  C      -3.404450      3.948618      6.859279
  C      -3.760291      2.522208      6.436850
  C      -2.754386      1.521849      6.979599
  O      -3.110308      0.204578      6.532375
  C      -2.047083     -0.675988      6.374442
  O      -0.887350     -0.357824      6.679840
  N      -2.488770     -1.846377      5.882675
  C      -1.498180     -2.855085      5.586393
  C      -1.825268     -4.276829      6.123408
  C      -2.305068     -4.188784      7.586517
  C      -1.216149     -3.645673      8.519528
  C       0.106606     -4.453031      8.424225
  C       0.015975     -5.590003      7.401861
  C      -0.488208     -5.095823      6.045184
  H       1.004675      1.883284      4.492087
  H       1.793965      1.501278      2.938952
  H       0.531041      0.432868      3.590360
  H      -0.407501      1.893296      1.734724
  H       0.106298      3.334355      2.614626
  H      -2.295191      2.959373      2.984187
  H      -1.399382      2.713918      4.521631
  H      -2.976358     -1.137243      3.854038
  H      -4.585018     -0.708197      1.371982
  H      -5.032675     -1.894121      2.594389
  H      -4.859650     -4.075825      0.440338
  H      -5.470905     -2.434801      0.303080
  H      -4.897154     -3.271023     -1.931776
  H      -3.250745     -3.652605     -1.429376
  H      -3.215124     -1.494155     -2.611961
  H      -4.539468     -0.878620     -1.626525
  H      -3.031472     -0.047697     -0.101756
  H      -1.700596     -0.652559     -1.071822
  H      -1.695648     -2.781213      0.040611
  H      -1.600158     -1.524932      1.266021
  H      -9.382791      0.006443      9.999061
  H      -8.974972     -1.129045     11.297607
  H     -10.661198     -0.630776     11.040369
  H     -10.650556     -1.789618      8.781394
  H     -10.333354     -2.934984     10.096845
  H      -7.874469     -2.789812      9.658864
  H      -8.159095     -1.597981      8.375377
  H      -8.998485     -5.306841      6.438255
  H      -7.079462     -6.609672      5.631610
  H      -6.071372     -5.201052      5.981111
  H      -8.017635     -6.970626      3.397263
  H      -9.147203     -5.801358      4.037488
  H      -9.240100     -6.056497      1.470942
  H      -7.630139     -5.331649      1.425125
  H      -8.790835     -3.323805      1.274665
  H     -10.276810     -4.002960      1.941981
  H      -9.590823     -3.636046      4.208569
  H      -9.019880     -2.202384      3.368579
  H      -7.241473     -3.030312      4.824224
  H      -6.755727     -3.183164      3.134927
  H      -4.104027      4.681190      6.434403
  H      -2.388122      4.211638      6.521117
  H      -3.428604      4.057971      7.954952
  H      -4.772136      2.258467      6.790598
  H      -3.771435      2.434445      5.339977
  H      -2.737221      1.537114      8.085302
  H      -1.737680      1.761393      6.630973
  H      -5.170137     -3.275513      5.740213
  H      -0.532822     -2.536403      6.008522
  H      -1.346370     -2.959102      4.490191
  H      -3.192172     -3.540702      7.624593
  H      -2.625624     -5.188933      7.918579
  H      -1.028625     -2.591370      8.261768
  H      -1.593119     -3.644812      9.554994
  H       0.377131     -4.867279      9.406615
  H       0.929841     -3.782041      8.134988
  H      -0.650481     -6.381082      7.788442
  H       1.000769     -6.069339      7.275538
  H      -0.597647     -5.945778      5.357020
  H       0.285101     -4.453570      5.592426
  N      -4.695930     -2.732569      5.011067
  H      -5.345408     -2.022235      4.669767
  H      -3.687234     -2.199104      5.551143
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.877090775789
  N      -3.113181     -3.704723      2.134676
  C      -2.333578     -4.713356      1.401827
  C      -2.016232     -5.908275      2.273986
  N      -3.205786     -6.323399      3.041268
  C      -4.296451     -6.886046      2.228759
  C      -5.599732     -6.748340      2.987173
  N      -5.768231     -5.373558      3.483792
  Mo     -4.038087     -4.366659      3.785689
  N      -2.861315     -4.923385      5.282608
  C      -3.059432     -6.364184      5.512777
  C      -2.832103     -7.161688      4.215397
  H      -4.082750     -6.562813      5.876550
  H      -2.384250     -6.736658      6.299289
  H      -3.428336     -8.085262      4.218150
  H      -1.777008     -7.454796      4.114275
  H      -6.402944     -7.028453      2.287945
  H      -5.630078     -7.492570      3.809487
  H      -4.355052     -6.301052      1.301676
  H      -4.099961     -7.941011      1.961478
  H      -1.364795     -4.309565      1.064127
  H      -2.872181     -5.028705      0.485812
  H      -1.258974     -5.621522      3.015380
  H      -1.612465     -6.743100      1.670390
  C       0.890045      1.416482      3.503702
  C      -0.157825      2.248988      2.768191
  C      -1.486362      2.306521      3.509236
  O      -2.036763      0.980762      3.685918
  C      -2.923581      0.563529      2.737687
  O      -3.317099      1.263156      1.804680
  N      -3.298344     -0.722317      2.989230
  C      -4.161861     -1.434272      2.078184
  C      -3.506319     -2.561751      1.249905
  C      -4.580983     -3.042602      0.209949
  C      -4.129291     -2.949939     -1.247991
  C      -3.694825     -1.524786     -1.594995
  C      -2.662041     -0.961519     -0.578084
  C      -2.285914     -1.981391      0.502310
  C      -9.769373     -0.925266     10.546400
  C      -9.950015     -2.086341      9.565180
  C      -8.628982     -2.456104      8.918623
  O      -8.868066     -3.528607      7.971784
  C      -7.757782     -3.925344      7.290039
  O      -6.643073     -3.428584      7.435838
  N      -8.053667     -4.942193      6.431845
  C      -7.040630     -5.502705      5.566992
  C      -7.112697     -5.083849      4.068257
  C      -8.255036     -5.886490      3.399803
  C      -8.574300     -5.353782      2.003710
  C      -9.186080     -3.934501      2.091789
  C      -8.872955     -3.275980      3.444861
  C      -7.440994     -3.570520      3.898018
  C      -3.451556      3.932515      6.846120
  C      -3.791935      2.511324      6.398546
  C      -2.803663      1.510097      6.969258
  O      -3.130597      0.194021      6.492602
  C      -2.055358     -0.676020      6.370046
  O      -0.911156     -0.355317      6.719433
  N      -2.470617     -1.842847      5.846471
  C      -1.469377     -2.848674      5.579982
  C      -1.809097     -4.269194      6.112110
  C      -2.290826     -4.171299      7.576846
  C      -1.203599     -3.610579      8.505038
  C       0.130522     -4.396281      8.404071
  C       0.042653     -5.554602      7.403679
  C      -0.473414     -5.089837      6.040992
  H       1.049946      1.798538      4.524106
  H       1.856018      1.432676      2.976927
  H       0.566099      0.369297      3.590672
  H      -0.330641      1.865691      1.749995
  H       0.202797      3.286156      2.653345
  H      -2.211793      2.942783      2.983179
  H      -1.339266      2.682634      4.532632
  H      -2.945474     -1.151537      3.849581
  H      -4.571079     -0.693355      1.380616
  H      -5.019049     -1.870034      2.614847
  H      -4.879342     -4.071171      0.462728
  H      -5.491362     -2.430518      0.335345
  H      -4.947197     -3.268757     -1.913450
  H      -3.296558     -3.652314     -1.425564
  H      -3.277933     -1.494924     -2.614046
  H      -4.587846     -0.878698     -1.609601
  H      -3.049737     -0.049949     -0.103022
  H      -1.738922     -0.660737     -1.094156
  H      -1.726486     -2.790330      0.016554
  H      -1.603149     -1.530834      1.239074
  H      -9.427230     -0.019573     10.026492
  H      -9.023656     -1.166448     11.317514
  H     -10.713179     -0.680132     11.049023
  H     -10.673085     -1.807663      8.780271
  H     -10.362350     -2.966885     10.084725
  H      -7.898533     -2.793410      9.667176
  H      -8.188487     -1.602813      8.384512
  H      -9.002446     -5.300961      6.432754
  H      -7.074817     -6.603457      5.628245
  H      -6.074279     -5.186607      5.977288
  H      -8.024255     -6.960334      3.392673
  H      -9.148901     -5.788722      4.038051
  H      -9.251347     -6.040069      1.472311
  H      -7.638866     -5.319776      1.421411
  H      -8.790738     -3.305799      1.278720
  H     -10.276477     -3.981628      1.946383
  H      -9.584355     -3.621296      4.212570
  H      -9.011970     -2.186269      3.373200
  H      -7.234288     -3.022642      4.826063
  H      -6.749959     -3.176795      3.135359
  H      -4.143890      4.667956      6.414215
  H      -2.429939      4.204512      6.536743
  H      -3.507298      4.028408      7.942271
  H      -4.812059      2.236073      6.713273
  H      -3.766618      2.439599      5.299567
  H      -2.836693      1.503854      8.075837
  H      -1.775741      1.760920      6.666571
  H      -5.146908     -3.264395      5.751354
  H      -0.520328     -2.529744      6.037247
  H      -1.280629     -2.944601      4.489286
  H      -3.183880     -3.531459      7.609437
  H      -2.603756     -5.171344      7.914466
  H      -1.030642     -2.554805      8.244244
  H      -1.574427     -3.613202      9.542808
  H       0.422606     -4.785702      9.391341
  H       0.939933     -3.715544      8.090611
  H      -0.616309     -6.343270      7.809994
  H       1.032268     -6.025448      7.281933
  H      -0.590093     -5.954521      5.374353
  H       0.297234     -4.457999      5.569346
  N      -4.686277     -2.727043      5.012211
  H      -5.348505     -2.027965      4.672864
  H      -3.641480     -2.183198      5.532693
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.878858603231
  N      -3.078391     -3.739078      2.106803
  C      -2.302757     -4.767656      1.399102
  C      -2.001848     -5.946229      2.301015
  N      -3.202165     -6.334327      3.068690
  C      -4.291620     -6.898196      2.254726
  C      -5.601777     -6.731599      2.997890
  N      -5.757192     -5.347437      3.473765
  Mo     -4.018325     -4.353892      3.765353
  N      -2.859302     -4.901579      5.282037
  C      -3.084048     -6.332280      5.538403
  C      -2.852042     -7.156782      4.259961
  H      -4.115217     -6.507895      5.892727
  H      -2.425242     -6.702689      6.339697
  H      -3.461614     -8.071772      4.269787
  H      -1.799921     -7.465166      4.176111
  H      -6.402331     -7.014207      2.295842
  H      -5.648570     -7.462204      3.832321
  H      -4.332467     -6.327958      1.316677
  H      -4.105148     -7.959524      2.006576
  H      -1.329991     -4.379371      1.057711
  H      -2.838346     -5.100249      0.487808
  H      -1.247994     -5.650132      3.042108
  H      -1.601288     -6.797171      1.718292
  C       0.874017      1.526325      3.398993
  C      -0.217852      2.330168      2.695956
  C      -1.534559      2.321847      3.457021
  O      -2.028570      0.973806      3.624690
  C      -2.915851      0.536366      2.685197
  O      -3.345774      1.230284      1.765099
  N      -3.253451     -0.760195      2.936072
  C      -4.129779     -1.486023      2.047430
  C      -3.481717     -2.612679      1.209797
  C      -4.569774     -3.108829      0.192984
  C      -4.141246     -3.022581     -1.272415
  C      -3.723863     -1.595938     -1.635899
  C      -2.680232     -1.019174     -0.640307
  C      -2.275930     -2.029416      0.440748
  C      -9.851439     -1.007301     10.601439
  C     -10.001393     -2.136026      9.580217
  C      -8.665405     -2.480677      8.953113
  O      -8.884183     -3.529753      7.975442
  C      -7.766036     -3.910179      7.295877
  O      -6.653498     -3.416226      7.462254
  N      -8.057316     -4.912441      6.418247
  C      -7.039226     -5.467758      5.553968
  C      -7.100756     -5.042005      4.056070
  C      -8.247418     -5.832517      3.382148
  C      -8.555992     -5.295578      1.985662
  C      -9.154964     -3.871550      2.073836
  C      -8.841452     -3.218404      3.429267
  C      -7.414379     -3.525324      3.887310
  C      -3.413673      3.904936      7.042344
  C      -3.764085      2.504394      6.544196
  C      -2.749634      1.486965      7.038568
  O      -3.073435      0.188500      6.512111
  C      -1.992870     -0.666781      6.340896
  O      -0.849288     -0.354049      6.695082
  N      -2.406858     -1.825102      5.797509
  C      -1.427152     -2.858807      5.562047
  C      -1.805900     -4.259634      6.111911
  C      -2.304080     -4.132755      7.569343
  C      -1.220122     -3.583383      8.506251
  C       0.102609     -4.389649      8.425261
  C       0.005169     -5.561733      7.441934
  C      -0.487974     -5.109574      6.065760
  H       1.031694      1.895109      4.424548
  H       1.830229      1.592327      2.860192
  H       0.593061      0.465895      3.469971
  H      -0.391376      1.955009      1.674964
  H       0.096896      3.383153      2.593532
  H      -2.294760      2.930290      2.949063
  H      -1.390376      2.690901      4.482621
  H      -2.877059     -1.184988      3.789387
  H      -4.560060     -0.750531      1.356350
  H      -4.970010     -1.923911      2.610192
  H      -4.855530     -4.138146      0.458415
  H      -5.482779     -2.503126      0.329301
  H      -4.965812     -3.353069     -1.923073
  H      -3.305968     -3.718297     -1.456252
  H      -3.327213     -1.572514     -2.662456
  H      -4.622404     -0.958240     -1.640093
  H      -3.066440     -0.108360     -0.164578
  H      -1.767948     -0.715264     -1.173897
  H      -1.719048     -2.838889     -0.048491
  H      -1.584313     -1.566959      1.162501
  H      -9.497094     -0.083254     10.120196
  H      -9.127777     -1.272070     11.386647
  H     -10.811167     -0.784868     11.085894
  H     -10.706147     -1.836869      8.787431
  H     -10.421226     -3.034107     10.062123
  H      -7.948713     -2.836377      9.708233
  H      -8.217324     -1.611321      8.449088
  H      -9.007227     -5.265168      6.406285
  H      -7.079243     -6.568145      5.609035
  H      -6.074504     -5.155079      5.971664
  H      -8.027055     -6.908270      3.373712
  H      -9.142263     -5.726506      4.017665
  H      -9.237490     -5.974077      1.451204
  H      -7.618134     -5.270361      1.406785
  H      -8.750244     -3.245801      1.263089
  H     -10.245089     -3.908018      1.924412
  H      -9.558391     -3.559396      4.193533
  H      -8.970996     -2.127471      3.360061
  H      -7.207247     -2.982887      4.817594
  H      -6.715857     -3.137389      3.129655
  H      -4.124928      4.654942      6.669587
  H      -2.407146      4.197058      6.705745
  H      -3.426674      3.951706      8.142157
  H      -4.771376      2.209824      6.879562
  H      -3.778263      2.490169      5.442714
  H      -2.753035      1.432344      8.142701
  H      -1.732576      1.760967      6.723116
  H      -5.097130     -3.121241      5.738832
  H      -0.480113     -2.557939      6.033134
  H      -1.220671     -2.974953      4.477425
  H      -3.186487     -3.477205      7.582356
  H      -2.640391     -5.123317      7.914910
  H      -1.028073     -2.533068      8.243320
  H      -1.604121     -3.575885      9.537752
  H       0.382229     -4.769381      9.419862
  H       0.924628     -3.725737      8.107874
  H      -0.674848     -6.329139      7.851835
  H       0.987380     -6.050886      7.338831
  H      -0.620464     -5.983717      5.414059
  H       0.300585     -4.503930      5.589503
  N      -4.651746     -2.664475      4.932854
  H      -5.318816     -1.983917      4.567433
  H      -3.562008     -2.080138      5.367036
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.880308531907
  N      -3.032944     -3.736243      2.115652
  C      -2.268970     -4.768471      1.403896
  C      -1.984478     -5.955031      2.304538
  N      -3.195056     -6.330887      3.067089
  C      -4.290183     -6.869102      2.242238
  C      -5.601681     -6.685034      2.980599
  N      -5.732268     -5.303229      3.469648
  Mo     -3.978439     -4.343203      3.773702
  N      -2.836751     -4.930489      5.288471
  C      -3.093383     -6.355435      5.536056
  C      -2.867338     -7.172425      4.252088
  H      -4.130988     -6.513092      5.880474
  H      -2.449856     -6.748529      6.338711
  H      -3.494217     -8.075952      4.245284
  H      -1.820375     -7.498568      4.172575
  H      -6.403685     -6.948202      2.272520
  H      -5.665379     -7.421501      3.809082
  H      -4.314254     -6.290199      1.307967
  H      -4.121132     -7.930854      1.985003
  H      -1.293627     -4.387534      1.059412
  H      -2.809728     -5.094969      0.492698
  H      -1.228982     -5.673045      3.049837
  H      -1.594192     -6.808197      1.718023
  C       0.872681      1.623145      3.344448
  C      -0.255283      2.411558      2.682519
  C      -1.555569      2.350695      3.465742
  O      -2.009291      0.987419      3.616622
  C      -2.898683      0.541354      2.682222
  O      -3.360562      1.237256      1.780204
  N      -3.208800     -0.759532      2.926789
  C      -4.100797     -1.495894      2.063783
  C      -3.459312     -2.619854      1.219505
  C      -4.559751     -3.130255      0.225075
  C      -4.157173     -3.045635     -1.247739
  C      -3.759325     -1.615031     -1.623446
  C      -2.705756     -1.026207     -0.648614
  C      -2.270907     -2.029513      0.429288
  C      -9.885363     -1.065114     10.665569
  C      -9.992934     -2.167581      9.613585
  C      -8.642266     -2.476757      9.000249
  O      -8.839842     -3.510587      8.002247
  C      -7.719195     -3.874133      7.314680
  O      -6.608897     -3.376370      7.482030
  N      -8.016610     -4.865828      6.427353
  C      -7.006005     -5.419798      5.551679
  C      -7.070530     -4.982953      4.057455
  C      -8.229111     -5.753359      3.381690
  C      -8.535877     -5.201910      1.991235
  C      -9.116244     -3.771571      2.093658
  C      -8.789552     -3.133299      3.452378
  C      -7.365373     -3.461415      3.902050
  C      -3.529927      3.813589      6.936556
  C      -3.834248      2.417868      6.400105
  C      -2.822837      1.411499      6.926301
  O      -3.088637      0.113416      6.364736
  C      -1.985796     -0.725416      6.266097
  O      -0.879440     -0.407723      6.718138
  N      -2.343553     -1.880871      5.679162
  C      -1.368670     -2.935368      5.545817
  C      -1.788410     -4.311101      6.126034
  C      -2.317691     -4.145127      7.568394
  C      -1.247516     -3.603108      8.522225
  C       0.062946     -4.432642      8.481578
  C      -0.032689     -5.622729      7.519463
  C      -0.488143     -5.188364      6.123460
  H       1.039632      1.972389      4.375374
  H       1.815617      1.729193      2.790135
  H       0.620384      0.554222      3.395127
  H      -0.437657      2.051601      1.657962
  H       0.026286      3.475222      2.598305
  H      -2.341884      2.942247      2.979916
  H      -1.408269      2.704578      4.495593
  H      -2.811698     -1.187932      3.768459
  H      -4.550653     -0.765071      1.380402
  H      -4.922642     -1.935088      2.654412
  H      -4.830509     -4.161385      0.500171
  H      -5.476258     -2.533447      0.376538
  H      -4.988567     -3.386348     -1.883821
  H      -3.317811     -3.733707     -1.439591
  H      -3.382588     -1.596477     -2.657279
  H      -4.664547     -0.987021     -1.616265
  H      -3.091045     -0.117188     -0.167887
  H      -1.804830     -0.716397     -1.199601
  H      -1.715026     -2.838402     -0.064093
  H      -1.571273     -1.554777      1.135320
  H      -9.534469     -0.120701     10.218110
  H      -9.176160     -1.340590     11.462269
  H     -10.862810     -0.878174     11.132559
  H     -10.686343     -1.861359      8.816085
  H     -10.405973     -3.082828     10.064111
  H      -7.930414     -2.838910      9.758692
  H      -8.200395     -1.591203      8.517428
  H      -8.970622     -5.210903      6.416567
  H      -7.057321     -6.520008      5.601062
  H      -6.037653     -5.112555      5.966025
  H      -8.022839     -6.831456      3.362949
  H      -9.119306     -5.640297      4.022156
  H      -9.228231     -5.866869      1.454686
  H      -7.600167     -5.184989      1.408744
  H      -8.706891     -3.145358      1.286677
  H     -10.206411     -3.792273      1.949088
  H      -9.507047     -3.471588      4.216215
  H      -8.905661     -2.040535      3.392995
  H      -7.147889     -2.930851      4.835863
  H      -6.663991     -3.079386      3.145832
  H      -4.240704      4.556994      6.548123
  H      -2.517139      4.130732      6.643611
  H      -3.586063      3.842360      8.035284
  H      -4.849251      2.099854      6.682920
  H      -3.802772      2.433677      5.299556
  H      -2.885796      1.340311      8.026881
  H      -1.795324      1.709288      6.672891
  H      -5.074015     -3.024495      5.787461
  H      -0.445939     -2.632574      6.058387
  H      -1.102511     -3.092207      4.481405
  H      -3.187140     -3.472632      7.547759
  H      -2.681839     -5.123306      7.922458
  H      -1.032156     -2.560683      8.252552
  H      -1.655907     -3.577241      9.542454
  H       0.317506     -4.798751      9.488340
  H       0.901626     -3.788705      8.169123
  H      -0.737044     -6.367114      7.928041
  H       0.942700     -6.129006      7.448336
  H      -0.628093     -6.074226      5.486970
  H       0.322312     -4.608498      5.651712
  N      -4.585549     -2.649700      4.958738
  H      -5.212748     -1.937966      4.580843
  H      -3.440757     -2.114857      5.418914
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.876377346888
  N      -3.064479     -3.663125      2.169621
  C      -2.274003     -4.663702      1.445868
  C      -1.970090     -5.859434      2.328834
  N      -3.181446     -6.274051      3.069236
  C      -4.255465     -6.815830      2.218018
  C      -5.579938     -6.675084      2.944179
  N      -5.743240     -5.307830      3.462111
  Mo     -4.015262     -4.320719      3.809237
  N      -2.864473     -4.919044      5.314165
  C      -3.113475     -6.348259      5.538573
  C      -2.858676     -7.136644      4.240822
  H      -4.152710     -6.523036      5.869489
  H      -2.474577     -6.751768      6.339522
  H      -3.471634     -8.048846      4.203258
  H      -1.805739     -7.445030      4.170116
  H      -6.367186     -6.939702      2.220558
  H      -5.637633     -7.430593      3.755929
  H      -4.278762     -6.217270      1.296081
  H      -4.061495     -7.867599      1.939296
  H      -1.306288     -4.251875      1.114412
  H      -2.799491     -4.986850      0.524639
  H      -1.228833     -5.576338      3.087875
  H      -1.556064     -6.692343      1.729571
  C       0.974765      1.531322      3.330973
  C      -0.122914      2.355094      2.659125
  C      -1.423569      2.366760      3.442802
  O      -1.940497      1.029704      3.616076
  C      -2.860496      0.611403      2.696505
  O      -3.296433      1.310385      1.784271
  N      -3.202691     -0.677143      2.951964
  C      -4.123900     -1.405990      2.112412
  C      -3.502294     -2.545821      1.278941
  C      -4.608864     -3.058693      0.293704
  C      -4.215987     -2.983464     -1.181809
  C      -3.817593     -1.554824     -1.566371
  C      -2.756029     -0.966137     -0.602164
  C      -2.316148     -1.966141      0.479146
  C      -9.969017     -1.195850     10.683322
  C     -10.033222     -2.292930      9.623775
  C      -8.672727     -2.554918      9.009689
  O      -8.843452     -3.591751      8.011497
  C      -7.720111     -3.926140      7.310604
  O      -6.622358     -3.394857      7.458023
  N      -8.009643     -4.924843      6.429274
  C      -7.000575     -5.460733      5.541279
  C      -7.088297     -5.021650      4.051146
  C      -8.235229     -5.807358      3.373044
  C      -8.555952     -5.250028      1.988672
  C      -9.161910     -3.831459      2.105488
  C      -8.844154     -3.200263      3.469614
  C      -7.412862     -3.505700      3.912226
  C      -3.476628      3.855535      6.671363
  C      -3.747712      2.425056      6.216114
  C      -2.712066      1.474527      6.792945
  O      -2.960436      0.148513      6.294693
  C      -1.863081     -0.699637      6.248049
  O      -0.757925     -0.383529      6.699144
  N      -2.226921     -1.846704      5.651165
  C      -1.319568     -2.959781      5.556311
  C      -1.808992     -4.312238      6.151470
  C      -2.344653     -4.116491      7.588180
  C      -1.271542     -3.594143      8.548952
  C       0.020613     -4.452459      8.523712
  C      -0.094504     -5.650722      7.573805
  C      -0.530385     -5.221056      6.169183
  H       1.162987      1.890679      4.354323
  H       1.918606      1.588318      2.771255
  H       0.677340      0.475040      3.402822
  H      -0.323558      1.984056      1.642635
  H       0.204115      3.403954      2.555714
  H      -2.182588      2.983195      2.945034
  H      -1.262190      2.731107      4.466675
  H      -2.807205     -1.110960      3.789624
  H      -4.567955     -0.675454      1.424850
  H      -4.944164     -1.821708      2.720991
  H      -4.880159     -4.087595      0.576271
  H      -5.523118     -2.459318      0.448748
  H      -5.051768     -3.324909     -1.811307
  H      -3.378713     -3.674661     -1.373242
  H      -3.449196     -1.545055     -2.603497
  H      -4.721837     -0.925404     -1.556824
  H      -3.133121     -0.052330     -0.121837
  H      -1.858438     -0.663743     -1.163271
  H      -1.767208     -2.783827     -0.010605
  H      -1.609348     -1.488368      1.176141
  H      -9.646147     -0.236073     10.245735
  H      -9.257251     -1.454665     11.484246
  H     -10.956665     -1.050141     11.144698
  H     -10.733012     -2.006393      8.825650
  H     -10.416301     -3.223463     10.067594
  H      -7.949624     -2.897650      9.766632
  H      -8.258963     -1.655376      8.528041
  H      -8.958157     -5.286893      6.434032
  H      -7.030487     -6.561868      5.593790
  H      -6.035357     -5.128002      5.943131
  H      -8.010327     -6.881228      3.344437
  H      -9.125077     -5.714682      4.017259
  H      -9.238215     -5.922288      1.448604
  H      -7.622064     -5.212048      1.403987
  H      -8.765165     -3.190795      1.303758
  H     -10.251869     -3.869720      1.962861
  H      -9.553291     -3.559257      4.231589
  H      -8.980658     -2.109553      3.421265
  H      -7.201143     -2.981996      4.851179
  H      -6.720786     -3.105080      3.158026
  H      -4.210465      4.555766      6.246572
  H      -2.475947      4.184685      6.353136
  H      -3.526523      3.946747      7.767131
  H      -4.752178      2.097921      6.520731
  H      -3.723928      2.382398      5.115866
  H      -2.777589      1.459051      7.895836
  H      -1.689812      1.776468      6.525328
  H      -5.189650     -3.012501      5.880828
  H      -0.393077     -2.700123      6.083923
  H      -1.039072     -3.142434      4.501628
  H      -3.196989     -3.422950      7.553217
  H      -2.737020     -5.082380      7.945817
  H      -1.029710     -2.558388      8.277653
  H      -1.689329     -3.554789      9.564616
  H       0.262420     -4.813898      9.535578
  H       0.874530     -3.830077      8.209668
  H      -0.819523     -6.373629      7.984856
  H       0.869978     -6.178227      7.515855
  H      -0.689065     -6.111439      5.542260
  H       0.297256     -4.666144      5.696153
  N      -4.682525     -2.685054      5.042536
  H      -5.309459     -1.969773      4.667821
  H      -3.506699     -2.167749      5.558191
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.879937890254
  N      -3.077801     -3.700418      2.152825
  C      -2.296861     -4.702545      1.418159
  C      -1.992110     -5.904710      2.288434
  N      -3.193778     -6.321640      3.039125
  C      -4.279872     -6.865920      2.206109
  C      -5.595032     -6.726349      2.952118
  N      -5.755046     -5.353993      3.460387
  Mo     -4.021934     -4.365438      3.794535
  N      -2.857228     -4.959647      5.293273
  C      -3.089480     -6.394519      5.507743
  C      -2.845984     -7.178681      4.205100
  H      -4.123523     -6.579484      5.847256
  H      -2.438424     -6.790775      6.303100
  H      -3.453459     -8.096199      4.180210
  H      -1.791493     -7.479855      4.117500
  H      -6.392744     -6.992611      2.239812
  H      -5.643716     -7.476964      3.768107
  H      -4.321332     -6.268361      1.285470
  H      -4.089295     -7.919714      1.928896
  H      -1.324970     -4.298785      1.083078
  H      -2.833363     -5.016180      0.498857
  H      -1.243307     -5.625637      3.041690
  H      -1.585989     -6.737557      1.684252
  C       0.905295      1.666361      3.333263
  C      -0.184043      2.451928      2.603291
  C      -1.512835      2.437646      3.343628
  O      -1.997588      1.087517      3.530118
  C      -2.892415      0.626487      2.605654
  O      -3.327682      1.290787      1.666664
  N      -3.221258     -0.661854      2.890111
  C      -4.116159     -1.416903      2.051453
  C      -3.492221     -2.579614      1.247284
  C      -4.590760     -3.085876      0.247871
  C      -4.167072     -3.024391     -1.220321
  C      -3.739852     -1.606812     -1.610672
  C      -2.682337     -1.028182     -0.634441
  C      -2.283280     -2.028203      0.460769
  C      -9.805292     -0.885608     10.536362
  C      -9.939823     -2.035962      9.536044
  C      -8.608389     -2.359279      8.891667
  O      -8.817591     -3.441657      7.950621
  C      -7.708634     -3.811276      7.250872
  O      -6.611125     -3.273928      7.362152
  N      -7.997587     -4.856634      6.424986
  C      -6.989724     -5.431667      5.562370
  C      -7.094691     -5.053702      4.059376
  C      -8.244584     -5.864892      3.417284
  C      -8.577955     -5.353362      2.016512
  C      -9.186285     -3.931942      2.091845
  C      -8.860097     -3.256494      3.432399
  C      -7.423729     -3.544425      3.872745
  C      -3.570864      3.785526      7.043604
  C      -3.865886      2.349784      6.605260
  C      -2.785000      1.400222      7.088138
  O      -3.075628      0.079863      6.601607
  C      -1.977726     -0.746236      6.442966
  O      -0.835723     -0.400226      6.765205
  N      -2.356536     -1.871249      5.813485
  C      -1.402171     -2.929990      5.604794
  C      -1.811032     -4.330219      6.140807
  C      -2.321029     -4.219326      7.592699
  C      -1.254259     -3.686859      8.557285
  C       0.075942     -4.479859      8.470464
  C      -0.006292     -5.640430      7.474600
  C      -0.489997     -5.180373      6.097549
  H       1.037491      2.048769      4.358024
  H       1.869142      1.739854      2.809811
  H       0.642931      0.603497      3.412400
  H      -0.336928      2.055682      1.584395
  H       0.114448      3.506973      2.486621
  H      -2.277312      3.025243      2.816362
  H      -1.386030      2.831054      4.364513
  H      -2.835455     -1.058620      3.759457
  H      -4.551146     -0.701008      1.341793
  H      -4.948029     -1.824571      2.642994
  H      -4.881098     -4.108986      0.530323
  H      -5.499333     -2.472459      0.375360
  H      -4.999698     -3.360497     -1.859979
  H      -3.338090     -3.727881     -1.402697
  H      -3.356436     -1.601542     -2.641487
  H      -4.633605     -0.961017     -1.613321
  H      -3.054748     -0.105209     -0.172253
  H      -1.770663     -0.743739     -1.180805
  H      -1.740578     -2.856484     -0.014201
  H      -1.581838     -1.561801      1.168282
  H      -9.478222      0.037938     10.036925
  H      -9.070906     -1.119746     11.320900
  H     -10.762538     -0.679138     11.029717
  H     -10.665517     -1.774140      8.745884
  H     -10.326139     -2.938788     10.043611
  H      -7.865039     -2.675713      9.639960
  H      -8.193633     -1.491963      8.354090
  H      -8.938039     -5.233471      6.453132
  H      -7.003758     -6.529541      5.659454
  H      -6.023095     -5.077260      5.941270
  H      -8.018226     -6.939561      3.423494
  H      -9.131007     -5.753883      4.063191
  H      -9.262716     -6.043746      1.502034
  H      -7.648458     -5.332735      1.424830
  H      -8.795399     -3.316540      1.266084
  H     -10.278377     -3.976468      1.957394
  H      -9.564416     -3.589894      4.211894
  H      -8.999990     -2.167356      3.349025
  H      -7.201765     -2.989693      4.792986
  H      -6.743842     -3.160378      3.098317
  H      -4.333551      4.484951      6.676239
  H      -2.598258      4.116405      6.652587
  H      -3.535492      3.872201      8.139212
  H      -4.847262      2.022804      6.992680
  H      -3.922504      2.296410      5.506501
  H      -2.748827      1.381756      8.191929
  H      -1.789965      1.710247      6.730208
  H      -5.132300     -3.059705      5.887480
  H      -0.467159     -2.644339      6.111863
  H      -1.156153     -3.045453      4.531641
  H      -3.205383     -3.566800      7.604155
  H      -2.662293     -5.214495      7.918642
  H      -1.066073     -2.626620      8.329244
  H      -1.653507     -3.712939      9.583066
  H       0.357574     -4.868828      9.459972
  H       0.891169     -3.804716      8.161006
  H      -0.686073     -6.415900      7.869844
  H       0.979205     -6.123893      7.373773
  H      -0.617830     -6.048494      5.441684
  H       0.299680     -4.573821      5.627469
  N      -4.658968     -2.737323      5.030053
  H      -5.287130     -2.022466      4.656826
  H      -3.449560     -2.227677      5.465669
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.881168558842
  N      -3.025355     -3.738650      2.098228
  C      -2.250943     -4.771707      1.396101
  C      -1.968215     -5.954431      2.301181
  N      -3.180755     -6.332953      3.057148
  C      -4.275646     -6.876635      2.235227
  C      -5.586370     -6.694370      2.976035
  N      -5.719735     -5.310446      3.457780
  Mo     -3.971008     -4.342655      3.757933
  N      -2.827154     -4.930213      5.277317
  C      -3.091562     -6.353829      5.522009
  C      -2.854464     -7.172623      4.241810
  H      -4.133588     -6.509595      5.853610
  H      -2.459077     -6.747257      6.333557
  H      -3.478875     -8.077784      4.232231
  H      -1.806015     -7.495010      4.167659
  H      -6.389372     -6.962686      2.270690
  H      -5.646791     -7.426683      3.807771
  H      -4.304548     -6.301805      1.300139
  H      -4.104600     -7.939125      1.981765
  H      -1.274883     -4.390779      1.055806
  H      -2.784853     -5.106172      0.484091
  H      -1.220517     -5.666420      3.051962
  H      -1.570378     -6.808549      1.721004
  C       0.827134      1.651755      3.329568
  C      -0.307204      2.440996      2.681232
  C      -1.603917      2.357046      3.468855
  O      -2.037848      0.986067      3.610068
  C      -2.931852      0.539184      2.679721
  O      -3.397230      1.236474      1.779851
  N      -3.216579     -0.770307      2.904925
  C      -4.105703     -1.507993      2.039047
  C      -3.467804     -2.633321      1.190949
  C      -4.576986     -3.146237      0.205961
  C      -4.187030     -3.059607     -1.270442
  C      -3.790302     -1.629244     -1.650455
  C      -2.725211     -1.042595     -0.686934
  C      -2.285137     -2.045780      0.386533
  C      -9.867918     -0.929050     10.596780
  C      -9.987027     -2.048609      9.562524
  C      -8.640482     -2.377685      8.948149
  O      -8.840712     -3.432925      7.974355
  C      -7.717635     -3.792836      7.290543
  O      -6.619911     -3.264959      7.446650
  N      -7.992415     -4.809060      6.427480
  C      -6.972824     -5.371538      5.564478
  C      -7.055476     -4.987400      4.055187
  C      -8.208007     -5.793935      3.414666
  C      -8.532868     -5.289692      2.009258
  C      -9.128560     -3.862748      2.068680
  C      -8.800370     -3.177088      3.403927
  C      -7.368580     -3.474165      3.853470
  C      -3.512856      3.735409      7.169695
  C      -3.840260      2.354924      6.602652
  C      -2.796247      1.338332      7.034259
  O      -3.084918      0.056453      6.446564
  C      -1.983863     -0.773194      6.297920
  O      -0.872842     -0.470235      6.745007
  N      -2.329755     -1.905597      5.653542
  C      -1.345451     -2.950321      5.529296
  C      -1.776516     -4.313075      6.117712
  C      -2.305953     -4.124325      7.556181
  C      -1.239414     -3.583553      8.514898
  C       0.069807     -4.415760      8.477577
  C      -0.031583     -5.618658      7.533012
  C      -0.481924     -5.201768      6.130424
  H       0.991675      1.987403      4.365372
  H       1.768521      1.773237      2.775190
  H       0.584030      0.579939      3.363540
  H      -0.489470      2.090077      1.653047
  H      -0.036994      3.508340      2.606893
  H      -2.401008      2.941907      2.990492
  H      -1.456876      2.706575      4.501354
  H      -2.814705     -1.203465      3.744403
  H      -4.561673     -0.777621      1.359369
  H      -4.923128     -1.953710      2.628189
  H      -4.843559     -4.177707      0.481910
  H      -5.493646     -2.551507      0.363977
  H      -5.025099     -3.400710     -1.898743
  H      -3.348394     -3.746941     -1.472670
  H      -3.424921     -1.610459     -2.688696
  H      -4.694826     -0.999625     -1.632685
  H      -3.104107     -0.132069     -0.203432
  H      -1.827593     -0.734696     -1.244398
  H      -1.734128     -2.852963     -0.109466
  H      -1.580903     -1.569853      1.084737
  H      -9.508281      0.002339     10.136245
  H      -9.163111     -1.199297     11.397136
  H     -10.841223     -0.722299     11.062830
  H     -10.683391     -1.752560      8.762420
  H     -10.402434     -2.954532     10.029529
  H      -7.924560     -2.724838      9.709663
  H      -8.198050     -1.505201      8.443736
  H      -8.938228     -5.174865      6.427812
  H      -7.001287     -6.470386      5.651189
  H      -6.009659     -5.028124      5.960749
  H      -7.987757     -6.870090      3.428124
  H      -9.095377     -5.671646      4.057952
  H      -9.221873     -5.979109      1.499474
  H      -7.601996     -5.281123      1.419039
  H      -8.729305     -3.258981      1.238819
  H     -10.220257     -3.898797      1.930427
  H      -9.510033     -3.498218      4.183557
  H      -8.930178     -2.088099      3.310107
  H      -7.147085     -2.913130      4.767909
  H      -6.677169     -3.106926      3.079226
  H      -4.252601      4.484172      6.852883
  H      -2.521224      4.072811      6.823450
  H      -3.497653      3.726429      8.271004
  H      -4.836670      2.023274      6.935481
  H      -3.873928      2.408956      5.503916
  H      -2.795532      1.232080      8.133582
  H      -1.786570      1.653398      6.733647
  H      -5.071980     -2.944224      5.765912
  H      -0.427684     -2.635526      6.048599
  H      -1.070646     -3.119547      4.468748
  H      -3.172630     -3.447631      7.526516
  H      -2.679083     -5.096839      7.916317
  H      -1.021234     -2.538498      8.250642
  H      -1.652864     -3.561088      9.534648
  H       0.330783     -4.767913      9.487167
  H       0.906285     -3.777681      8.150389
  H      -0.739516     -6.354922      7.951031
  H       0.941601     -6.130810      7.469277
  H      -0.627989     -6.095141      5.506467
  H       0.333569     -4.635820      5.650805
  N      -4.589319     -2.650798      4.907702
  H      -5.199625     -1.943858      4.488753
  H      -3.371872     -2.094900      5.319853
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.884142124074
  N      -3.042069     -3.697527      2.127763
  C      -2.262358     -4.715627      1.411967
  C      -1.969711     -5.908413      2.298699
  N      -3.179382     -6.304691      3.046908
  C      -4.270276     -6.841911      2.214943
  C      -5.583485     -6.681495      2.958204
  N      -5.728438     -5.305663      3.460242
  Mo     -3.987131     -4.332197      3.780895
  N      -2.832670     -4.937423      5.286628
  C      -3.096469     -6.363262      5.513452
  C      -2.851255     -7.160562      4.220098
  H      -4.138411     -6.525652      5.842021
  H      -2.463141     -6.767055      6.319234
  H      -3.468845     -8.070096      4.194652
  H      -1.800220     -7.474205      4.144189
  H      -6.383833     -6.945201      2.248279
  H      -5.638706     -7.426618      3.778917
  H      -4.302827     -6.251590      1.289392
  H      -4.092080     -7.899193      1.945118
  H      -1.288902     -4.323041      1.076772
  H      -2.794286     -5.040346      0.495448
  H      -1.224027     -5.626977      3.053909
  H      -1.566529     -6.751126      1.705793
  C       0.895497      1.638509      3.332345
  C      -0.219648      2.437735      2.659781
  C      -1.530064      2.388524      3.428939
  O      -1.994800      1.028521      3.578489
  C      -2.895183      0.591925      2.648132
  O      -3.349890      1.289143      1.743080
  N      -3.205307     -0.709718      2.889023
  C      -4.109037     -1.447947      2.040272
  C      -3.479497     -2.592257      1.215795
  C      -4.586424     -3.111326      0.233038
  C      -4.193951     -3.036529     -1.242866
  C      -3.793765     -1.610008     -1.631396
  C      -2.724643     -1.022729     -0.672944
  C      -2.291580     -2.020808      0.409903
  C      -9.894933     -0.969114     10.611729
  C     -10.002210     -2.091705      9.580008
  C      -8.653735     -2.399504      8.960060
  O      -8.841722     -3.458695      7.988108
  C      -7.718108     -3.802622      7.295685
  O      -6.626970     -3.256561      7.439091
  N      -7.984591     -4.826970      6.439901
  C      -6.963130     -5.376294      5.572511
  C      -7.064046     -4.996663      4.065304
  C      -8.214359     -5.813215      3.432873
  C      -8.554563     -5.311830      2.030045
  C      -9.162172     -3.890291      2.094458
  C      -8.830922     -3.202991      3.428002
  C      -7.393277     -3.486983      3.867106
  C      -3.583395      3.754551      7.006125
  C      -3.841449      2.342112      6.482809
  C      -2.782333      1.376501      6.984650
  O      -3.034531      0.072948      6.432315
  C      -1.930206     -0.756926      6.329314
  O      -0.829236     -0.455693      6.802025
  N      -2.271681     -1.887892      5.681285
  C      -1.319538     -2.961522      5.563420
  C      -1.779496     -4.329527      6.135603
  C      -2.312407     -4.162590      7.575140
  C      -1.246984     -3.645247      8.548846
  C       0.060551     -4.478985      8.499191
  C      -0.044286     -5.665840      7.535858
  C      -0.489416     -5.225617      6.138718
  H       1.056064      1.984793      4.364762
  H       1.844291      1.737727      2.786211
  H       0.638003      0.571001      3.380180
  H      -0.395482      2.074808      1.634707
  H       0.069473      3.498923      2.572055
  H      -2.309161      2.983459      2.933920
  H      -1.390012      2.747730      4.458967
  H      -2.808173     -1.136169      3.729862
  H      -4.555862     -0.723956      1.347424
  H      -4.933561     -1.872850      2.633633
  H      -4.855048     -4.140424      0.516132
  H      -5.502284     -2.513442      0.382945
  H      -5.032725     -3.379326     -1.869010
  H      -3.358014     -3.727812     -1.442212
  H      -3.431584     -1.596695     -2.670710
  H      -4.696055     -0.977311     -1.613586
  H      -3.098212     -0.105458     -0.197522
  H      -1.826701     -0.725616     -1.235358
  H      -1.746454     -2.837943     -0.079320
  H      -1.583915     -1.545434      1.106044
  H      -9.549620     -0.033330     10.147566
  H      -9.184216     -1.228201     11.410895
  H     -10.868886     -0.773934     11.081018
  H     -10.707235     -1.809133      8.782431
  H     -10.399911     -3.003950     10.051768
  H      -7.928800     -2.734310      9.718140
  H      -8.226469     -1.520660      8.453808
  H      -8.922421     -5.212532      6.452396
  H      -6.970404     -6.475135      5.662850
  H      -6.002979     -5.014779      5.960351
  H      -7.985100     -6.887236      3.444827
  H      -9.098719     -5.698956      4.081811
  H      -9.241577     -6.006741      1.525111
  H      -7.628287     -5.295119      1.432691
  H      -8.773361     -3.282881      1.262156
  H     -10.254543     -3.935255      1.963268
  H      -9.532563     -3.530568      4.212239
  H      -8.971425     -2.115162      3.336160
  H      -7.170187     -2.925032      4.781141
  H      -6.711683     -3.111075      3.088894
  H      -4.335491      4.463141      6.631963
  H      -2.593254      4.115245      6.685749
  H      -3.609537      3.787708      8.106354
  H      -4.836931      1.990601      6.796418
  H      -3.838354      2.346704      5.381364
  H      -2.808771      1.311716      8.087129
  H      -1.773018      1.704514      6.697607
  H      -5.086494     -2.976480      5.839977
  H      -0.398962     -2.671219      6.089844
  H      -1.041348     -3.127063      4.503636
  H      -3.174495     -3.480110      7.554098
  H      -2.694447     -5.138448      7.916699
  H      -1.024181     -2.595706      8.308669
  H      -1.664711     -3.643574      9.566997
  H       0.321079     -4.847249      9.503182
  H       0.898198     -3.837360      8.180347
  H      -0.756076     -6.406246      7.940615
  H       0.926176     -6.182550      7.466004
  H      -0.638259     -6.108746      5.501602
  H       0.329954     -4.657748      5.667487
  N      -4.622196     -2.677208      4.973319
  H      -5.251740     -1.974630      4.577784
  H      -3.410229     -2.114106      5.405154
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.883419385944
  N      -3.052771     -3.712585      2.103745
  C      -2.283542     -4.734736      1.383703
  C      -1.990964     -5.926795      2.273052
  N      -3.195711     -6.318545      3.032048
  C      -4.294594     -6.856898      2.211644
  C      -5.601955     -6.686126      2.962216
  N      -5.738911     -5.306808      3.455527
  Mo     -3.994371     -4.339033      3.763048
  N      -2.822061     -4.929515      5.259784
  C      -3.087427     -6.354493      5.498883
  C      -2.854977     -7.164400      4.209706
  H      -4.128150     -6.511168      5.833995
  H      -2.452924     -6.753486      6.306334
  H      -3.470979     -8.075561      4.199529
  H      -1.803781     -7.477078      4.125826
  H      -6.408187     -6.953383      2.260330
  H      -5.652429     -7.425693      3.788527
  H      -4.331534     -6.272327      1.282322
  H      -4.122133     -7.916559      1.946289
  H      -1.309826     -4.345247      1.041966
  H      -2.822676     -5.057701      0.470048
  H      -1.240387     -5.644753      3.023330
  H      -1.591421     -6.771394      1.680164
  C       0.915596      1.511167      3.512162
  C      -0.179103      2.370641      2.881749
  C      -1.502229      2.287929      3.626984
  O      -1.977395      0.925010      3.692041
  C      -2.864387      0.539635      2.725439
  O      -3.296624      1.280392      1.843908
  N      -3.191341     -0.765953      2.909135
  C      -4.101935     -1.458653      2.031718
  C      -3.484349     -2.599948      1.198765
  C      -4.590820     -3.100722      0.206913
  C      -4.197597     -3.001563     -1.267966
  C      -3.790481     -1.570090     -1.629999
  C      -2.714284     -1.007953     -0.662709
  C      -2.290785     -2.028406      0.402595
  C      -9.914445     -0.983917     10.624478
  C     -10.001210     -2.102917      9.586316
  C      -8.647388     -2.387157      8.967156
  O      -8.818493     -3.451877      7.999734
  C      -7.692009     -3.783118      7.303555
  O      -6.605938     -3.225784      7.440676
  N      -7.956149     -4.812117      6.450003
  C      -6.936829     -5.356057      5.578972
  C      -7.064212     -4.990033      4.073288
  C      -8.227885     -5.808117      3.465721
  C      -8.594340     -5.313059      2.067142
  C      -9.196143     -3.888949      2.135738
  C      -8.838731     -3.196210      3.459727
  C      -7.393859     -3.481248      3.873884
  C      -3.681704      3.769580      6.804294
  C      -3.901060      2.322728      6.365102
  C      -2.791604      1.424862      6.877023
  O      -3.024714      0.092614      6.389216
  C      -1.912933     -0.721201      6.304954
  O      -0.805897     -0.394912      6.740953
  N      -2.247368     -1.844831      5.642306
  C      -1.314708     -2.936784      5.524990
  C      -1.772455     -4.308071      6.101845
  C      -2.297959     -4.140320      7.545288
  C      -1.234150     -3.606311      8.514091
  C       0.091226     -4.408272      8.445862
  C      -0.007117     -5.608512      7.498407
  C      -0.473966     -5.191289      6.101626
  H       1.063030      1.775754      4.570988
  H       1.875176      1.640346      2.991215
  H       0.644697      0.446557      3.472220
  H      -0.343947      2.083575      1.830905
  H       0.127971      3.430429      2.873755
  H      -2.266796      2.918051      3.152721
  H      -1.377461      2.586756      4.678765
  H      -2.811498     -1.230920      3.738253
  H      -4.524239     -0.711218      1.348713
  H      -4.940230     -1.877842      2.610382
  H      -4.861941     -4.133577      0.473392
  H      -5.505359     -2.503599      0.368478
  H      -5.037187     -3.328308     -1.901385
  H      -3.364847     -3.693717     -1.477276
  H      -3.429063     -1.539043     -2.669260
  H      -4.689131     -0.932731     -1.598954
  H      -3.077444     -0.095171     -0.170592
  H      -1.813851     -0.709839     -1.219934
  H      -1.752789     -2.844675     -0.098213
  H      -1.578103     -1.570248      1.106190
  H      -9.576763     -0.041472     10.166514
  H      -9.206615     -1.237726     11.428347
  H     -10.894016     -0.805085     11.086128
  H     -10.707760     -1.826039      8.786546
  H     -10.387921     -3.024549     10.053011
  H      -7.918070     -2.705372      9.727148
  H      -8.237545     -1.502354      8.457676
  H      -8.890805     -5.205691      6.474559
  H      -6.926360     -6.454175      5.679187
  H      -5.978446     -4.974157      5.950660
  H      -7.999668     -6.882331      3.478689
  H      -9.099834     -5.689201      4.130026
  H      -9.293734     -6.009116      1.580420
  H      -7.680848     -5.302294      1.450439
  H      -8.820789     -3.286103      1.294198
  H     -10.290599     -3.931475      2.024292
  H      -9.525659     -3.520002      4.258188
  H      -8.979227     -2.108507      3.365064
  H      -7.152335     -2.916256      4.782343
  H      -6.724787     -3.110986      3.082516
  H      -4.478558      4.426587      6.429673
  H      -2.724658      4.153693      6.423336
  H      -3.665034      3.858934      7.901075
  H      -4.870021      1.947765      6.731797
  H      -3.935399      2.267097      5.264973
  H      -2.781422      1.406199      7.982431
  H      -1.803818      1.772847      6.538978
  H      -5.087003     -2.932401      5.830849
  H      -0.396067     -2.649735      6.055418
  H      -1.032712     -3.098629      4.467814
  H      -3.169829     -3.471328      7.526948
  H      -2.665810     -5.120112      7.889228
  H      -1.035354     -2.550140      8.281626
  H      -1.642407     -3.623013      9.536263
  H       0.382410     -4.756022      9.448746
  H       0.906991     -3.750195      8.101088
  H      -0.703431     -6.354643      7.920462
  H       0.971199     -6.110120      7.423985
  H      -0.621964     -6.083162      5.479197
  H       0.334175     -4.621718      5.613848
  N      -4.607812     -2.687307      4.953516
  H      -5.208544     -1.969458      4.542245
  H      -3.310024     -2.179556      5.391028
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.883991067729
  N      -3.006118     -3.699976      2.144766
  C      -2.238240     -4.726219      1.427755
  C      -1.969503     -5.929088      2.310167
  N      -3.189325     -6.316107      3.047098
  C      -4.283664     -6.828008      2.205359
  C      -5.597429     -6.649519      2.942675
  N      -5.721392     -5.274570      3.451677
  Mo     -3.970000     -4.330513      3.791189
  N      -2.821763     -4.959408      5.292244
  C      -3.113534     -6.381642      5.511681
  C      -2.874534     -7.180447      4.217897
  H      -4.162208     -6.525024      5.827521
  H      -2.498775     -6.799037      6.325466
  H      -3.502393     -8.083530      4.189951
  H      -1.826157     -7.505602      4.143653
  H      -6.399671     -6.897404      2.228607
  H      -5.666904     -7.398678      3.759216
  H      -4.301253     -6.229474      1.284117
  H      -4.122288     -7.886515      1.927408
  H      -1.256659     -4.344750      1.097893
  H      -2.771500     -5.038564      0.506491
  H      -1.227202     -5.661550      3.073930
  H      -1.569763     -6.771881      1.714885
  C       0.919905      1.772845      3.249200
  C      -0.197209      2.537094      2.540339
  C      -1.521820      2.471149      3.284829
  O      -1.954872      1.103590      3.462869
  C      -2.853201      0.625712      2.548747
  O      -3.326214      1.290158      1.628415
  N      -3.133428     -0.676412      2.822290
  C      -4.055690     -1.437154      2.018980
  C      -3.448391     -2.607722      1.219236
  C      -4.570224     -3.139119      0.261938
  C      -4.204876     -3.074713     -1.222391
  C      -3.810593     -1.651695     -1.627040
  C      -2.713732     -1.066060     -0.697539
  C      -2.269758     -2.059934      0.384703
  C      -9.949627     -1.001581     10.625720
  C     -10.029545     -2.106986      9.571867
  C      -8.670220     -2.388040      8.965560
  O      -8.831571     -3.443027      7.986081
  C      -7.698053     -3.769105      7.299014
  O      -6.613060     -3.215445      7.453366
  N      -7.956023     -4.789728      6.431491
  C      -6.929362     -5.329451      5.566862
  C      -7.046914     -4.950688      4.065010
  C      -8.214862     -5.753397      3.444823
  C      -8.573617     -5.241195      2.049969
  C      -9.162260     -3.812094      2.131268
  C      -8.803093     -3.135921      3.463245
  C      -7.362303     -3.437068      3.879420
  C      -3.705143      3.641985      7.068722
  C      -3.921825      2.221753      6.548302
  C      -2.833920      1.289104      7.045146
  O      -3.052776     -0.015183      6.478634
  C      -1.933654     -0.813730      6.389306
  O      -0.843675     -0.498362      6.871608
  N      -2.232361     -1.915730      5.672862
  C      -1.292897     -3.004687      5.577119
  C      -1.771600     -4.366420      6.147934
  C      -2.311750     -4.189118      7.584278
  C      -1.252406     -3.672025      8.568080
  C       0.065343     -4.485868      8.508225
  C      -0.042039     -5.689110      7.565806
  C      -0.488775     -5.272309      6.162676
  H       1.044659      2.130636      4.283969
  H       1.879897      1.892866      2.727055
  H       0.688806      0.699909      3.296746
  H      -0.343059      2.156054      1.516058
  H       0.072805      3.602376      2.443819
  H      -2.304454      3.034596      2.758510
  H      -1.411174      2.861835      4.307636
  H      -2.713675     -1.080151      3.665645
  H      -4.511453     -0.732424      1.312200
  H      -4.869443     -1.836875      2.644972
  H      -4.830913     -4.166166      0.559433
  H      -5.484770     -2.542523      0.425018
  H      -5.055232     -3.420033     -1.831232
  H      -3.374343     -3.768352     -1.431747
  H      -3.473719     -1.643089     -2.674458
  H      -4.709844     -1.015812     -1.589262
  H      -3.065667     -0.140865     -0.222599
  H      -1.825389     -0.783565     -1.280897
  H      -1.743103     -2.890442     -0.105377
  H      -1.542405     -1.585035      1.062105
  H      -9.598227     -0.056045     10.184084
  H      -9.256536     -1.270230     11.437395
  H     -10.933561     -0.820766     11.075463
  H     -10.725702     -1.816977      8.766166
  H     -10.425655     -3.034587     10.022854
  H      -7.950404     -2.714970      9.731066
  H      -8.252963     -1.498619      8.469317
  H      -8.890547     -5.182124      6.443314
  H      -6.919221     -6.428154      5.657547
  H      -5.973690     -4.950438      5.948358
  H      -7.995585     -6.829672      3.447556
  H      -9.088245     -5.634072      4.106822
  H      -9.278572     -5.926031      1.555150
  H      -7.659504     -5.232957      1.434493
  H      -8.778322     -3.204343      1.297052
  H     -10.256508     -3.843283      2.015601
  H      -9.495037     -3.462344      4.256226
  H      -8.934681     -2.045873      3.379423
  H      -7.118862     -2.884485      4.795497
  H      -6.687007     -3.063218      3.095424
  H      -4.484720      4.325600      6.706720
  H      -2.735695      4.035966      6.735405
  H      -3.718910      3.672855      8.167922
  H      -4.904919      1.836263      6.866216
  H      -3.922637      2.224673      5.445903
  H      -2.856852      1.210016      8.147251
  H      -1.834632      1.650669      6.757037
  H      -5.081767     -2.907938      5.857668
  H      -0.389452     -2.715428      6.132534
  H      -0.985516     -3.167185      4.527712
  H      -3.173788     -3.508115      7.554910
  H      -2.699938     -5.162580      7.923106
  H      -1.039518     -2.616133      8.346611
  H      -1.672224     -3.693048      9.585447
  H       0.349939     -4.830386      9.513828
  H       0.888960     -3.836821      8.161964
  H      -0.753930     -6.422617      7.984211
  H       0.929700     -6.205456      7.502888
  H      -0.648146     -6.163392      5.544784
  H       0.333505     -4.721584      5.678543
  N      -4.585323     -2.686159      4.981854
  H      -5.166246     -1.960834      4.556839
  H      -3.247594     -2.189732      5.451567
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.883923102421
  N      -3.033419     -3.696862      2.111836
  C      -2.249182     -4.713876      1.398360
  C      -1.951851     -5.904183      2.287303
  N      -3.159540     -6.304889      3.035695
  C      -4.252826     -6.843233      2.208312
  C      -5.564371     -6.685339      2.956394
  N      -5.711282     -5.308971      3.455935
  Mo     -3.973372     -4.330163      3.770788
  N      -2.812724     -4.944913      5.274891
  C      -3.084746     -6.368330      5.498049
  C      -2.829250     -7.162104      4.206083
  H      -4.130481     -6.527734      5.816124
  H      -2.460572     -6.776178      6.309014
  H      -3.439980     -8.076409      4.177142
  H      -1.775592     -7.466602      4.133284
  H      -6.366876     -6.952969      2.250254
  H      -5.614762     -7.428881      3.778645
  H      -4.290157     -6.253281      1.282968
  H      -4.075250     -7.900509      1.938140
  H      -1.276186     -4.318054      1.062840
  H      -2.779265     -5.042214      0.481645
  H      -1.209000     -5.617041      3.043578
  H      -1.542678     -6.745921      1.696719
  C       0.861167      1.707000      3.315855
  C      -0.260604      2.472296      2.616168
  C      -1.576510      2.421862      3.376193
  O      -2.023743      1.059291      3.558750
  C      -2.920981      0.598535      2.636147
  O      -3.379579      1.280004      1.721573
  N      -3.204365     -0.708846      2.873261
  C      -4.104232     -1.452314      2.022496
  C      -3.476516     -2.598956      1.196283
  C      -4.591982     -3.122474      0.225474
  C      -4.221237     -3.035993     -1.255213
  C      -3.823826     -1.607148     -1.639467
  C      -2.733348     -1.030778     -0.698440
  C      -2.293723     -2.033132      0.377717
  C      -9.904109     -0.794295     10.477644
  C      -9.999906     -1.957866      9.491379
  C      -8.649279     -2.269723      8.877035
  O      -8.820288     -3.377075      7.956584
  C      -7.693618     -3.719602      7.267852
  O      -6.618584     -3.135127      7.374902
  N      -7.939088     -4.778002      6.450172
  C      -6.910108     -5.326330      5.590516
  C      -7.041492     -4.998620      4.074381
  C      -8.192807     -5.846901      3.486736
  C      -8.572140     -5.387330      2.079138
  C      -9.193909     -3.970987      2.117943
  C      -8.841185     -3.243021      3.423562
  C      -7.391542     -3.498705      3.838759
  C      -3.625674      3.639220      7.271139
  C      -3.871632      2.253567      6.674898
  C      -2.792782      1.274955      7.106502
  O      -3.038894     -0.000340      6.487562
  C      -1.926648     -0.807932      6.345981
  O      -0.826392     -0.505246      6.815178
  N      -2.243548     -1.923008      5.652228
  C      -1.285011     -2.993569      5.554099
  C      -1.757992     -4.351044      6.131099
  C      -2.293040     -4.173162      7.567203
  C      -1.229020     -3.669951      8.548925
  C       0.079980     -4.501535      8.487008
  C      -0.037669     -5.698312      7.538629
  C      -0.480476     -5.265260      6.138680
  H       1.007329      2.079341      4.341319
  H       1.812626      1.810431      2.775279
  H       0.623043      0.636471      3.385978
  H      -0.422641      2.082872      1.598300
  H       0.013287      3.535290      2.505269
  H      -2.361201      2.989415      2.858587
  H      -1.450173      2.814326      4.395329
  H      -2.802789     -1.133024      3.715813
  H      -4.545691     -0.727928      1.327248
  H      -4.935715     -1.874412      2.609045
  H      -4.849274     -4.154941      0.505438
  H      -5.510732     -2.533028      0.390698
  H      -5.070132     -3.373513     -1.871136
  H      -3.389012     -3.726599     -1.473674
  H      -3.482012     -1.586352     -2.685486
  H      -4.723231     -0.971099     -1.598441
  H      -3.091310     -0.109527     -0.217868
  H      -1.842218     -0.741543     -1.276372
  H      -1.759610     -2.852307     -0.118769
  H      -1.576193     -1.563547      1.066105
  H      -9.566834      0.125200      9.977874
  H      -9.191463     -1.015606     11.286173
  H     -10.880493     -0.587113     10.938508
  H     -10.713501     -1.717193      8.688838
  H     -10.380799     -2.855927      9.999225
  H      -7.912180     -2.554391      9.645003
  H      -8.242632     -1.407085      8.327498
  H      -8.865201     -5.190988      6.484325
  H      -6.878248     -6.421516      5.717313
  H      -5.958993     -4.918772      5.954057
  H      -7.947640     -6.917008      3.520310
  H      -9.065529     -5.728703      4.150519
  H      -9.263470     -6.103391      1.610984
  H      -7.662135     -5.377806      1.457188
  H      -8.830253     -3.383635      1.260570
  H     -10.287938     -4.030691      2.012151
  H      -9.521255     -3.556641      4.231867
  H      -8.997214     -2.159812      3.305136
  H      -7.155136     -2.909712      4.731651
  H      -6.729767     -3.136911      3.037014
  H      -4.398228      4.353174      6.952237
  H      -2.646819      4.035983      6.951347
  H      -3.628856      3.610246      8.372250
  H      -4.857915      1.872369      6.983355
  H      -3.883517      2.314793      5.575951
  H      -2.794542      1.150849      8.203088
  H      -1.793066      1.630587      6.818496
  H      -5.080460     -2.946256      5.809684
  H      -0.371588     -2.692387      6.087530
  H      -1.000349     -3.171985      4.498088
  H      -3.148054     -3.481193      7.541983
  H      -2.689118     -5.144054      7.907094
  H      -1.008200     -2.615283      8.329263
  H      -1.648690     -3.688691      9.566071
  H       0.359662     -4.856415      9.490558
  H       0.909423     -3.862422      8.145568
  H      -0.754927     -6.427940      7.952117
  H       0.927406     -6.225090      7.471452
  H      -0.644331     -6.152140      5.508940
  H       0.345493     -4.713489      5.659965
  N      -4.622764     -2.676489      4.931931
  H      -5.246991     -1.982096      4.511510
  H      -3.366921     -2.070991      5.372065
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.886568175981
  N      -3.024857     -3.706559      2.102550
  C      -2.252548     -4.734895      1.392843
  C      -1.969453     -5.925864      2.286139
  N      -3.180307     -6.311888      3.037141
  C      -4.279376     -6.840775      2.211972
  C      -5.587861     -6.664670      2.959592
  N      -5.718304     -5.285722      3.456018
  Mo     -3.970451     -4.324060      3.765275
  N      -2.810795     -4.935066      5.269936
  C      -3.094923     -6.356024      5.501923
  C      -2.852868     -7.163056      4.213635
  H      -4.141774     -6.503015      5.822418
  H      -2.474811     -6.764748      6.315696
  H      -3.470798     -8.072776      4.194689
  H      -1.801700     -7.476760      4.138731
  H      -6.394421     -6.925725      2.255303
  H      -5.645225     -7.405471      3.784245
  H      -4.310476     -6.253369      1.284535
  H      -4.113919     -7.901025      1.944753
  H      -1.275096     -4.350832      1.056962
  H      -2.785402     -5.059797      0.476559
  H      -1.224142     -5.643746      3.041710
  H      -1.567852     -6.773269      1.698505
  C       0.910706      1.661305      3.339548
  C      -0.209948      2.456345      2.671102
  C      -1.526298      2.384790      3.429522
  O      -1.975914      1.017715      3.566218
  C      -2.871145      0.581582      2.628784
  O      -3.334874      1.285975      1.734025
  N      -3.160602     -0.728837      2.845538
  C      -4.076494     -1.455792      1.999976
  C      -3.463907     -2.611742      1.180122
  C      -4.585595     -3.130781      0.214927
  C      -4.222648     -3.043975     -1.268144
  C      -3.820160     -1.616777     -1.651207
  C      -2.716926     -1.051200     -0.717581
  C      -2.280422     -2.058120      0.355553
  C      -9.990311     -0.928111     10.565954
  C     -10.061653     -2.061821      9.543121
  C      -8.700820     -2.341397      8.936888
  O      -8.850789     -3.422900      7.983785
  C      -7.715185     -3.737069      7.294983
  O      -6.642678     -3.154450      7.433667
  N      -7.948166     -4.780159      6.451947
  C      -6.910833     -5.308851      5.590535
  C      -7.043143     -4.966396      4.078865
  C      -8.201333     -5.803693      3.488366
  C      -8.584623     -5.331137      2.085974
  C      -9.197194     -3.911106      2.137824
  C      -8.835175     -3.195652      3.448040
  C      -7.385391     -3.462605      3.856099
  C      -3.672065      3.666032      7.149164
  C      -3.879778      2.256208      6.597322
  C      -2.774868      1.321174      7.051808
  O      -3.001019      0.030496      6.459331
  C      -1.886644     -0.771662      6.331603
  O      -0.791892     -0.480121      6.818971
  N      -2.208853     -1.880080      5.630176
  C      -1.275843     -2.975873      5.535152
  C      -1.756232     -4.332447      6.120811
  C      -2.290825     -4.143930      7.556634
  C      -1.227901     -3.630078      8.536433
  C       0.087741     -4.448918      8.473617
  C      -0.028062     -5.657725      7.540297
  C      -0.476063     -5.243051      6.136560
  H       1.062705      1.993420      4.378084
  H       1.861308      1.781061      2.800512
  H       0.667400      0.589920      3.368981
  H      -0.374793      2.104959      1.639923
  H       0.069270      3.521308      2.598524
  H      -2.308049      2.972358      2.929843
  H      -1.400480      2.741872      4.462242
  H      -2.755088     -1.167971      3.675370
  H      -4.513540     -0.727500      1.305716
  H      -4.907627     -1.866905      2.594270
  H      -4.844668     -4.162561      0.495916
  H      -5.501440     -2.538520      0.386713
  H      -5.076309     -3.375132     -1.880357
  H      -3.395746     -3.738793     -1.491787
  H      -3.487467     -1.594698     -2.700151
  H      -4.715120     -0.975603     -1.600030
  H      -3.061518     -0.126774     -0.234178
  H      -1.827240     -0.771047     -1.301072
  H      -1.756941     -2.883880     -0.143245
  H      -1.553876     -1.594592      1.040187
  H      -9.650594      0.008457     10.099232
  H      -9.290810     -1.168690     11.380573
  H     -10.975275     -0.742645     11.015198
  H     -10.766914     -1.803089      8.737211
  H     -10.441139     -2.980052     10.019278
  H      -7.971405     -2.640028      9.705664
  H      -8.297093     -1.459603      8.417026
  H      -8.872127     -5.197504      6.472670
  H      -6.871245     -6.405039      5.704406
  H      -5.964099     -4.897666      5.960443
  H      -7.961107     -6.875300      3.512205
  H      -9.070939     -5.686484      4.156283
  H      -9.283220     -6.039656      1.616615
  H      -7.678348     -5.322997      1.458608
  H      -8.832643     -3.319046      1.283820
  H     -10.292172     -3.963192      2.035148
  H      -9.513685     -3.512685      4.256515
  H      -8.985893     -2.110616      3.338846
  H      -7.142624     -2.882546      4.753760
  H      -6.723386     -3.097944      3.055749
  H      -4.466747      4.346750      6.813791
  H      -2.709875      4.082055      6.812643
  H      -3.669833      3.670168      8.250078
  H      -4.853282      1.855045      6.921235
  H      -3.896647      2.280188      5.496001
  H      -2.770723      1.220017      8.151587
  H      -1.785251      1.693623      6.749609
  H      -5.062131     -2.905123      5.810131
  H      -0.359255     -2.683362      6.067012
  H      -0.992684     -3.157620      4.480510
  H      -3.148030     -3.455582      7.526045
  H      -2.685268     -5.113072      7.902401
  H      -1.014649     -2.574029      8.315913
  H      -1.645808     -3.651768      9.554547
  H       0.379253     -4.787472      9.479449
  H       0.909206     -3.805632      8.116606
  H      -0.742092     -6.385204      7.964462
  H       0.939728     -6.180581      7.477108
  H      -0.638954     -6.136655      5.519079
  H       0.347589     -4.695203      5.649561
  N      -4.597041     -2.670366      4.925158
  H      -5.200332     -1.961793      4.500244
  H      -3.281426     -2.115836      5.374614
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.886177054123
  N      -3.032228     -3.678402      2.118656
  C      -2.256751     -4.693037      1.393820
  C      -1.966557     -5.895229      2.269885
  N      -3.173647     -6.297642      3.017856
  C      -4.274797     -6.815870      2.189212
  C      -5.580636     -6.654791      2.944143
  N      -5.712930     -5.284471      3.462691
  Mo     -3.968285     -4.322243      3.779860
  N      -2.799843     -4.952147      5.270344
  C      -3.080435     -6.377470      5.481624
  C      -2.837733     -7.164848      4.180952
  H      -4.127026     -6.531849      5.799599
  H      -2.460187     -6.796930      6.289998
  H      -3.449411     -8.078582      4.150908
  H      -1.784404     -7.470210      4.098713
  H      -6.388489     -6.907509      2.238681
  H      -5.632456     -7.408897      3.756986
  H      -4.311062     -6.213956      1.271289
  H      -4.108218     -7.871362      1.903874
  H      -1.281771     -4.297934      1.061110
  H      -2.789647     -5.007177      0.473438
  H      -1.221250     -5.620265      3.028290
  H      -1.561156     -6.731654      1.669054
  C       0.938266      1.552678      3.450635
  C      -0.156986      2.399065      2.802832
  C      -1.480382      2.343595      3.551223
  O      -1.965913      0.985446      3.646125
  C      -2.859242      0.587692      2.688661
  O      -3.303377      1.318627      1.805017
  N      -3.166234     -0.721175      2.876358
  C      -4.089940     -1.425373      2.021851
  C      -3.480693     -2.580146      1.203409
  C      -4.602314     -3.095470      0.236499
  C      -4.248202     -2.988367     -1.247426
  C      -3.850368     -1.554913     -1.612647
  C      -2.738229     -1.002339     -0.680835
  C      -2.299627     -2.021367      0.379871
  C      -9.986717     -0.884234     10.521411
  C     -10.040951     -2.040527      9.522835
  C      -8.676897     -2.312003      8.919279
  O      -8.813863     -3.416466      7.991918
  C      -7.677487     -3.730464      7.302447
  O      -6.612011     -3.129940      7.417592
  N      -7.909675     -4.784735      6.473286
  C      -6.878608     -5.310603      5.604306
  C      -7.033442     -4.973836      4.095741
  C      -8.197201     -5.814995      3.520097
  C      -8.602928     -5.342881      2.123997
  C      -9.218477     -3.924447      2.185553
  C      -8.840354     -3.209555      3.491595
  C      -7.383981     -3.471751      3.879481
  C      -3.787505      3.671069      6.872199
  C      -3.949857      2.224769      6.406897
  C      -2.825907      1.347824      6.924607
  O      -3.030782      0.017209      6.417735
  C      -1.916145     -0.787766      6.364785
  O      -0.819069     -0.454281      6.815860
  N      -2.214896     -1.897786      5.654130
  C      -1.277648     -2.988794      5.545680
  C      -1.745726     -4.354615      6.122187
  C      -2.272479     -4.186325      7.563846
  C      -1.208448     -3.679682      8.547331
  C       0.116520     -4.480090      8.459371
  C       0.003439     -5.681014      7.515725
  C      -0.458423     -5.254439      6.120117
  H       1.100764      1.848556      4.498541
  H       1.893144      1.659707      2.915955
  H       0.662330      0.488598      3.447662
  H      -0.326334      2.084476      1.760645
  H       0.154803      3.456803      2.764339
  H      -2.240842      2.966976      3.061873
  H      -1.353672      2.667349      4.595552
  H      -2.767170     -1.182671      3.695539
  H      -4.515543     -0.687996      1.330401
  H      -4.927880     -1.832626      2.610086
  H      -4.853527     -4.132129      0.506439
  H      -5.521170     -2.511558      0.421209
  H      -5.104848     -3.311935     -1.859701
  H      -3.421067     -3.679537     -1.484226
  H      -3.525741     -1.517331     -2.663917
  H      -4.745506     -0.915146     -1.544661
  H      -3.075503     -0.080558     -0.185287
  H      -1.851473     -0.720008     -1.267916
  H      -1.779250     -2.844443     -0.127477
  H      -1.569774     -1.564933      1.065954
  H      -9.658301      0.046711     10.035370
  H      -9.285647     -1.097743     11.342459
  H     -10.975074     -0.703248     10.963644
  H     -10.751305     -1.809479      8.712323
  H     -10.406209     -2.954526     10.019133
  H      -7.941929     -2.581362      9.692866
  H      -8.289202     -1.436138      8.378530
  H      -8.831564     -5.207802      6.507294
  H      -6.827574     -6.406044      5.723147
  H      -5.932220     -4.886942      5.959870
  H      -7.952613     -6.885455      3.539416
  H      -9.058285     -5.701626      4.199674
  H      -9.307220     -6.053467      1.666078
  H      -7.707237     -5.332446      1.481412
  H      -8.867519     -3.330195      1.327401
  H     -10.314801     -3.979598      2.097836
  H      -9.506016     -3.531003      4.309058
  H      -8.996839     -2.125122      3.385991
  H      -7.130693     -2.892447      4.775412
  H      -6.732838     -3.104199      3.071396
  H      -4.601509      4.304559      6.493810
  H      -2.837996      4.096816      6.515447
  H      -3.792990      3.742226      7.970837
  H      -4.913850      1.815625      6.749001
  H      -3.958719      2.179287      5.306053
  H      -2.823290      1.316647      8.029367
  H      -1.842372      1.719561      6.599064
  H      -5.025933     -2.927584      5.873098
  H      -0.361612     -2.692667      6.074698
  H      -1.000323     -3.157580      4.488717
  H      -3.133840     -3.503447      7.547024
  H      -2.659651     -5.162506      7.896901
  H      -1.008638     -2.616606      8.348553
  H      -1.619531     -3.728753      9.567689
  H       0.426497     -4.822622      9.458273
  H       0.924545     -3.822759      8.097239
  H      -0.701203     -6.418792      7.938295
  H       0.975371     -6.194551      7.440006
  H      -0.618330     -6.142138      5.493535
  H       0.357659     -4.693677      5.634524
  N      -4.598624     -2.698990      4.967556
  H      -5.231028     -2.003682      4.564375
  H      -3.230984     -2.113753      5.399990
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.887548435457
  N      -3.024091     -3.692674      2.103567
  C      -2.250947     -4.717676      1.389881
  C      -1.962865     -5.910466      2.279777
  N      -3.170530     -6.302791      3.032439
  C      -4.271579     -6.828452      2.208758
  C      -5.578379     -6.656621      2.960263
  N      -5.709069     -5.280158      3.463484
  Mo     -3.962639     -4.316389      3.770312
  N      -2.798149     -4.934391      5.270840
  C      -3.082916     -6.355669      5.496673
  C      -2.837691     -7.156999      4.205275
  H      -4.130758     -6.503913      5.813508
  H      -2.465359     -6.768352      6.310709
  H      -3.449789     -8.070749      4.183661
  H      -1.784361     -7.463341      4.128713
  H      -6.386149     -6.916027      2.256839
  H      -5.632803     -7.401208      3.781860
  H      -4.305677     -6.236681      1.284040
  H      -4.106885     -7.887539      1.935821
  H      -1.274759     -4.329993      1.053074
  H      -2.784638     -5.041202      0.473188
  H      -1.217342     -5.627416      3.035002
  H      -1.558437     -6.754536      1.689074
  C       0.948748      1.570048      3.391832
  C      -0.147007      2.401887      2.726670
  C      -1.471383      2.353394      3.472926
  O      -1.951258      0.995247      3.591470
  C      -2.847946      0.582225      2.643854
  O      -3.301405      1.301658      1.755894
  N      -3.146086     -0.727710      2.843973
  C      -4.074770     -1.441615      2.002330
  C      -3.473354     -2.601392      1.181990
  C      -4.605247     -3.120949      0.230030
  C      -4.270868     -3.009719     -1.258199
  C      -3.877761     -1.575671     -1.625307
  C      -2.747967     -1.028845     -0.712085
  C      -2.299502     -2.048893      0.343561
  C     -10.078381     -0.924613     10.516408
  C     -10.115429     -2.074826      9.510377
  C      -8.744378     -2.330883      8.916932
  O      -8.862808     -3.431511      7.981805
  C      -7.717768     -3.729052      7.299802
  O      -6.659318     -3.119850      7.430955
  N      -7.929299     -4.783500      6.465177
  C      -6.884005     -5.296240      5.604059
  C      -7.031253     -4.963769      4.093138
  C      -8.192500     -5.807726      3.517075
  C      -8.596293     -5.340867      2.118410
  C      -9.211652     -3.922153      2.172993
  C      -8.836140     -3.201694      3.476469
  C      -7.380910     -3.462149      3.868543
  C      -3.727907      3.660096      7.076431
  C      -3.909016      2.229408      6.571645
  C      -2.756553      1.340160      7.000091
  O      -2.980202      0.027372      6.456175
  C      -1.863567     -0.765441      6.324702
  O      -0.759002     -0.454839      6.773190
  N      -2.186945     -1.878870      5.628605
  C      -1.262240     -2.980905      5.524484
  C      -1.741174     -4.334308      6.117712
  C      -2.268689     -4.143622      7.555485
  C      -1.202859     -3.632570      8.534395
  C       0.119101     -4.438574      8.453336
  C      -0.003445     -5.654228      7.530427
  C      -0.462095     -5.246278      6.128257
  H       1.107245      1.885725      4.434619
  H       1.904239      1.670033      2.857340
  H       0.676816      0.505274      3.408546
  H      -0.312624      2.067789      1.689776
  H       0.159759      3.460233      2.669735
  H      -2.234986      2.963602      2.972124
  H      -1.347560      2.696583      4.510949
  H      -2.737484     -1.180003      3.664566
  H      -4.506922     -0.708402      1.310259
  H      -4.908304     -1.845204      2.599381
  H      -4.848093     -4.159276      0.501496
  H      -5.524343     -2.541521      0.426935
  H      -5.135944     -3.331948     -1.859034
  H      -3.447810     -3.699762     -1.509492
  H      -3.573589     -1.534164     -2.682216
  H      -4.770251     -0.935056     -1.537383
  H      -3.072330     -0.104521     -0.213970
  H      -1.869037     -0.753234     -1.313706
  H      -1.790188     -2.874231     -0.170741
  H      -1.558877     -1.595582      1.020080
  H      -9.751099      0.011504     10.039303
  H      -9.384218     -1.138841     11.343059
  H     -11.072172     -0.751487     10.950512
  H     -10.821228     -1.844818      8.696037
  H     -10.476538     -2.994952      9.997726
  H      -8.012765     -2.598354      9.695035
  H      -8.359795     -1.448113      8.384421
  H      -8.845367     -5.218110      6.488429
  H      -6.820574     -6.390784      5.723338
  H      -5.945151     -4.861585      5.966550
  H      -7.946862     -6.877966      3.539956
  H      -9.055248     -5.693438      4.194229
  H      -9.300197     -6.053100      1.662539
  H      -7.700321     -5.333603      1.476478
  H      -8.858875     -3.331959      1.312885
  H     -10.307500     -3.977285      2.083421
  H      -9.503330     -3.519431      4.293948
  H      -8.992568     -2.117525      3.366271
  H      -7.130402     -2.879303      4.762685
  H      -6.727748     -3.097438      3.060968
  H      -4.562415      4.301748      6.761706
  H      -2.799473      4.102563      6.685333
  H      -3.675937      3.693898      8.175446
  H      -4.853338      1.805303      6.948733
  H      -3.973536      2.219697      5.471881
  H      -2.695605      1.271101      8.100593
  H      -1.792617      1.728233      6.637584
  H      -5.038324     -2.892938      5.827129
  H      -0.339130     -2.687686      6.043082
  H      -0.996258     -3.165550      4.466662
  H      -3.124756     -3.454069      7.528290
  H      -2.664614     -5.112062      7.901348
  H      -0.999518     -2.571897      8.327622
  H      -1.614551     -3.672555      9.554496
  H       0.433334     -4.765166      9.456238
  H       0.927374     -3.790296      8.075146
  H      -0.714157     -6.379003      7.964688
  H       0.963998     -6.177147      7.462620
  H      -0.631151     -6.142098      5.516128
  H       0.358768     -4.701934      5.632757
  N      -4.593499     -2.674787      4.927307
  H      -5.206106     -1.973330      4.504954
  H      -3.229277     -2.097561      5.386363
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.888066260299
  N      -3.021406     -3.691741      2.091930
  C      -2.248693     -4.717042      1.378186
  C      -1.952580     -5.906213      2.270877
  N      -3.155543     -6.300876      3.030182
  C      -4.259524     -6.830259      2.213425
  C      -5.563587     -6.658485      2.969926
  N      -5.694770     -5.280939      3.469593
  Mo     -3.949318     -4.312244      3.766517
  N      -2.778669     -4.928600      5.265750
  C      -3.064730     -6.348771      5.493365
  C      -2.817012     -7.151462      4.203488
  H      -4.113432     -6.496069      5.807988
  H      -2.449281     -6.761045      6.309306
  H      -3.424620     -8.068321      4.184117
  H      -1.762251     -7.452422      4.126457
  H      -6.373692     -6.921576      2.270396
  H      -5.613685     -7.400737      3.793996
  H      -4.298502     -6.241022      1.287274
  H      -4.095104     -7.889890      1.942316
  H      -1.275528     -4.327469      1.034941
  H      -2.785915     -5.045288      0.465230
  H      -1.204898     -5.617697      3.021995
  H      -1.546941     -6.750342      1.680930
  C       0.929293      1.552076      3.377012
  C      -0.165695      2.393193      2.722782
  C      -1.487496      2.345300      3.473422
  O      -1.968263      0.987703      3.588988
  C      -2.863856      0.576991      2.639172
  O      -3.324568      1.301676      1.759596
  N      -3.153254     -0.735848      2.829472
  C      -4.085076     -1.449803      1.991542
  C      -3.486701     -2.610048      1.168454
  C      -4.628916     -3.141362      0.235702
  C      -4.328617     -3.013164     -1.258466
  C      -3.950613     -1.573609     -1.619652
  C      -2.793257     -1.035532     -0.736049
  C      -2.327007     -2.057884      0.309728
  C     -10.161839     -0.874189     10.434917
  C     -10.170432     -2.044169      9.451619
  C      -8.791511     -2.284585      8.869727
  O      -8.883857     -3.406039      7.956792
  C      -7.731180     -3.692354      7.282300
  O      -6.684516     -3.062238      7.407422
  N      -7.920263     -4.764721      6.465791
  C      -6.864555     -5.270904      5.613126
  C      -7.017596     -4.963661      4.097560
  C      -8.173553     -5.824893      3.536846
  C      -8.585669     -5.382511      2.132710
  C      -9.209964     -3.967144      2.166834
  C      -8.836678     -3.224583      3.458337
  C      -7.378733     -3.468115      3.850735
  C      -3.669180      3.639401      7.225767
  C      -3.849181      2.230864      6.662917
  C      -2.705565      1.318781      7.068822
  O      -2.933495      0.026349      6.477627
  C      -1.822892     -0.771759      6.340621
  O      -0.723670     -0.487517      6.817148
  N      -2.145273     -1.872211      5.620676
  C      -1.231040     -2.983435      5.516563
  C      -1.719939     -4.331515      6.112166
  C      -2.249498     -4.132354      7.547633
  C      -1.185452     -3.620170      8.527915
  C       0.140951     -4.418084      8.441392
  C       0.014592     -5.645115      7.534675
  C      -0.445558     -5.250442      6.129061
  H       1.096852      1.860881      4.420255
  H       1.881743      1.649767      2.836748
  H       0.651761      0.488644      3.389978
  H      -0.336941      2.066291      1.684525
  H       0.145395      3.450537      2.671106
  H      -2.251825      2.957715      2.976542
  H      -1.360367      2.685250      4.511921
  H      -2.738753     -1.191661      3.644676
  H      -4.521344     -0.717036      1.301665
  H      -4.915945     -1.853646      2.592269
  H      -4.848946     -4.185695      0.503205
  H      -5.553360     -2.579439      0.457530
  H      -5.205641     -3.333824     -1.842644
  H      -3.508306     -3.696536     -1.535822
  H      -3.680086     -1.518097     -2.684984
  H      -4.841359     -0.936667     -1.494995
  H      -3.097459     -0.107837     -0.231772
  H      -1.927702     -0.768038     -1.360548
  H      -1.829572     -2.883773     -0.215126
  H      -1.572955     -1.606850      0.972629
  H      -9.846096      0.057940      9.942355
  H      -9.471459     -1.060208     11.271546
  H     -11.162584     -0.709214     10.856717
  H     -10.876383     -1.844022      8.629964
  H     -10.515855     -2.961377      9.954575
  H      -8.058104     -2.521268      9.656404
  H      -8.422554     -1.405120      8.320656
  H      -8.828651     -5.215014      6.492869
  H      -6.779700     -6.362102      5.748969
  H      -5.934753     -4.811573      5.968289
  H      -7.918815     -6.892629      3.573878
  H      -9.035597     -5.708097      4.214442
  H      -9.287134     -6.106456      1.691889
  H      -7.693100     -5.380596      1.485937
  H      -8.862649     -3.387987      1.297088
  H     -10.305595     -4.030610      2.080311
  H      -9.499151     -3.535430      4.282269
  H      -9.001826     -2.143446      3.332587
  H      -7.131153     -2.870834      4.735828
  H      -6.729152     -3.110503      3.036958
  H      -4.500315      4.294403      6.929838
  H      -2.736666      4.096264      6.860888
  H      -3.627089      3.628832      8.325774
  H      -4.799040      1.796151      7.012473
  H      -3.901174      2.264224      5.562967
  H      -2.652990      1.209888      8.166080
  H      -1.736264      1.712389      6.727547
  H      -5.013734     -2.876976      5.817955
  H      -0.306207     -2.695246      6.034333
  H      -0.968492     -3.171233      4.458408
  H      -3.103586     -3.440321      7.515672
  H      -2.649443     -5.098119      7.896642
  H      -0.988423     -2.557022      8.328166
  H      -1.596458     -3.669517      9.547745
  H       0.469718     -4.728862      9.444628
  H       0.940075     -3.769886      8.044680
  H      -0.697062     -6.362785      7.978628
  H       0.980546     -6.171044      7.470857
  H      -0.620656     -6.151910      5.526579
  H       0.377238     -4.715735      5.626054
  N      -4.578364     -2.669374      4.911317
  H      -5.191040     -1.969367      4.486788
  H      -3.185572     -2.080863      5.383639
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.888668393164
  N      -3.016976     -3.684254      2.096715
  C      -2.233293     -4.705757      1.389813
  C      -1.935379     -5.892444      2.286299
  N      -3.139648     -6.293051      3.040526
  C      -4.238566     -6.823653      2.218264
  C      -5.547344     -6.657925      2.968510
  N      -5.684945     -5.282898      3.474506
  Mo     -3.944783     -4.305106      3.772967
  N      -2.788290     -4.926421      5.286243
  C      -3.073369     -6.346960      5.505003
  C      -2.806072     -7.143772      4.214721
  H      -4.125772     -6.498369      5.805464
  H      -2.467146     -6.762206      6.326390
  H      -3.404831     -8.066400      4.185895
  H      -1.747674     -7.433843      4.148126
  H      -6.352975     -6.920398      2.263443
  H      -5.600581     -7.403497      3.789358
  H      -4.275125     -6.232820      1.293224
  H      -4.071094     -7.882593      1.945769
  H      -1.260003     -4.310943      1.052556
  H      -2.761570     -5.038272      0.473388
  H      -1.193466     -5.597829      3.040974
  H      -1.521432     -6.735220      1.700191
  C       0.931013      1.539417      3.311497
  C      -0.157170      2.385081      2.652205
  C      -1.473061      2.369124      3.414598
  O      -1.968962      1.019961      3.561060
  C      -2.862709      0.597108      2.614751
  O      -3.332227      1.313541      1.733801
  N      -3.140989     -0.717611      2.810753
  C      -4.079268     -1.441114      1.987684
  C      -3.490500     -2.611193      1.168877
  C      -4.647340     -3.147833      0.257883
  C      -4.388834     -2.993389     -1.241545
  C      -4.014559     -1.549256     -1.587995
  C      -2.816666     -1.038656     -0.743362
  C      -2.341189     -2.070365      0.289337
  C     -10.274327     -0.920884     10.378113
  C     -10.254892     -2.100329      9.406557
  C      -8.863036     -2.336527      8.854593
  O      -8.930226     -3.463615      7.946296
  C      -7.765926     -3.734775      7.285716
  O      -6.727672     -3.095676      7.430295
  N      -7.929757     -4.807286      6.465651
  C      -6.860746     -5.290910      5.615657
  C      -7.010543     -4.973061      4.102089
  C      -8.162285     -5.832406      3.531076
  C      -8.577056     -5.377989      2.131264
  C      -9.203665     -3.964131      2.176955
  C      -8.832001     -3.232129      3.474573
  C      -7.373808     -3.475659      3.865631
  C      -3.552846      3.670009      7.289625
  C      -3.757552      2.261143      6.736776
  C      -2.592758      1.349760      7.078372
  O      -2.861909      0.057750      6.504858
  C      -1.769882     -0.754095      6.332602
  O      -0.647468     -0.479093      6.755604
  N      -2.132059     -1.862641      5.642534
  C      -1.235673     -2.987645      5.522385
  C      -1.727868     -4.328701      6.132276
  C      -2.256805     -4.118146      7.565103
  C      -1.192558     -3.610365      8.547807
  C       0.134232     -4.406195      8.458011
  C       0.000506     -5.641842      7.565342
  C      -0.457210     -5.254548      6.156462
  H       1.120522      1.870079      4.344133
  H       1.876435      1.605418      2.754507
  H       0.634932      0.482092      3.356196
  H      -0.342571      2.039816      1.621998
  H       0.167074      3.436798      2.576124
  H      -2.235821      2.979693      2.912817
  H      -1.333021      2.728375      4.444698
  H      -2.712640     -1.166829      3.621474
  H      -4.516569     -0.713242      1.292937
  H      -4.911056     -1.835055      2.592896
  H      -4.845124     -4.199039      0.513911
  H      -5.574713     -2.604611      0.512577
  H      -5.284057     -3.301136     -1.805108
  H      -3.579808     -3.673865     -1.556709
  H      -3.789049     -1.473384     -2.662289
  H      -4.894347     -0.909158     -1.411433
  H      -3.084195     -0.103654     -0.232432
  H      -1.966381     -0.791692     -1.396938
  H      -1.867139     -2.901802     -0.248230
  H      -1.568241     -1.630881      0.937515
  H      -9.949154      0.007240      9.884981
  H      -9.604721     -1.096257     11.233343
  H     -11.285394     -0.752771     10.773360
  H     -10.946372     -1.913640      8.569449
  H     -10.603490     -3.015538      9.910907
  H      -8.143166     -2.564515      9.656675
  H      -8.487888     -1.458039      8.307539
  H      -8.834226     -5.265460      6.471378
  H      -6.760002     -6.381669      5.742605
  H      -5.940205     -4.819422      5.978385
  H      -7.903076     -6.899507      3.555959
  H      -9.025973     -5.726621      4.208449
  H      -9.278569     -6.099405      1.686514
  H      -7.686917     -5.370490      1.481209
  H      -8.856693     -3.377600      1.311736
  H     -10.299511     -4.028138      2.089468
  H      -9.493812     -3.551913      4.295944
  H      -9.000117     -2.150281      3.359013
  H      -7.128804     -2.886028      4.756506
  H      -6.722867     -3.109396      3.056481
  H      -4.402876      4.319953      7.039910
  H      -2.644055      4.133170      6.874655
  H      -3.449592      3.658622      8.385550
  H      -4.686423      1.825015      7.137823
  H      -3.867547      2.290478      5.641032
  H      -2.470949      1.246330      8.169956
  H      -1.644893      1.738994      6.677090
  H      -5.006552     -2.869949      5.806835
  H      -0.294879     -2.702180      6.011738
  H      -1.006204     -3.187519      4.458013
  H      -3.104758     -3.418304      7.528413
  H      -2.666014     -5.078676      7.918284
  H      -0.996689     -2.545352      8.356514
  H      -1.604770     -3.668978      9.566793
  H       0.473618     -4.703663      9.461532
  H       0.927791     -3.762119      8.044748
  H      -0.716229     -6.350032      8.015684
  H       0.962404     -6.175453      7.505284
  H      -0.635560     -6.158430      5.558738
  H       0.369208     -4.727565      5.651225
  N      -4.590092     -2.665145      4.891818
  H      -5.208018     -1.969027      4.468795
  H      -3.170979     -2.039648      5.406846
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.889047233891
  N      -3.026974     -3.670902      2.101944
  C      -2.239079     -4.683650      1.387544
  C      -1.929108     -5.873148      2.276901
  N      -3.126504     -6.287227      3.034018
  C      -4.226309     -6.820615      2.215528
  C      -5.532143     -6.666384      2.973160
  N      -5.676136     -5.294511      3.485283
  Mo     -3.942040     -4.305842      3.781435
  N      -2.776721     -4.930461      5.289607
  C      -3.055481     -6.353579      5.498132
  C      -2.782397     -7.140747      4.202797
  H      -4.107722     -6.511767      5.795339
  H      -2.449287     -6.771604      6.318309
  H      -3.371380     -8.069655      4.169846
  H      -1.720985     -7.419202      4.133265
  H      -6.339080     -6.931133      2.270587
  H      -5.577072     -7.415814      3.791027
  H      -4.271448     -6.226373      1.293054
  H      -4.054535     -7.877562      1.937489
  H      -1.269811     -4.279961      1.047602
  H      -2.769148     -5.015267      0.471218
  H      -1.186257     -5.576823      3.030305
  H      -1.510392     -6.709176      1.684319
  C       0.924064      1.477595      3.339067
  C      -0.142576      2.341378      2.668143
  C      -1.463380      2.358698      3.422873
  O      -1.986855      1.020989      3.578866
  C      -2.875282      0.602784      2.624804
  O      -3.332138      1.321727      1.739254
  N      -3.160411     -0.710463      2.817013
  C      -4.100692     -1.429739      1.993727
  C      -3.513358     -2.600747      1.177251
  C      -4.673405     -3.142926      0.273426
  C      -4.445532     -2.948010     -1.226280
  C      -4.083855     -1.493903     -1.541664
  C      -2.856124     -1.009701     -0.725106
  C      -2.372877     -2.056617      0.288727
  C     -10.336618     -0.847854     10.264141
  C     -10.292136     -2.056017      9.329444
  C      -8.891486     -2.293157      8.800286
  O      -8.936494     -3.447537      7.925735
  C      -7.764547     -3.720862      7.278766
  O      -6.736482     -3.062862      7.408910
  N      -7.913910     -4.810499      6.478335
  C      -6.841607     -5.289543      5.630072
  C      -7.002714     -4.992093      4.113733
  C      -8.148054     -5.868763      3.556268
  C      -8.573459     -5.433428      2.153635
  C      -9.212685     -4.024776      2.186566
  C      -8.844337     -3.276200      3.475406
  C      -7.382349     -3.500818      3.863451
  C      -3.532725      3.662386      7.328433
  C      -3.730413      2.257366      6.763743
  C      -2.556115      1.351825      7.087196
  O      -2.825270      0.060537      6.509501
  C      -1.735059     -0.750609      6.335090
  O      -0.611188     -0.482793      6.758226
  N      -2.102573     -1.862657      5.650893
  C      -1.215960     -2.994998      5.521251
  C      -1.710849     -4.335873      6.131224
  C      -2.233475     -4.127537      7.566712
  C      -1.166944     -3.619465      8.547619
  C       0.168264     -4.397772      8.436820
  C       0.031035     -5.640926      7.555472
  C      -0.441010     -5.263159      6.148538
  H       1.117970      1.812646      4.369502
  H       1.872505      1.517798      2.784670
  H       0.604682      0.427482      3.391773
  H      -0.329466      1.993102      1.639157
  H       0.204835      3.385273      2.586724
  H      -2.210595      2.979685      2.910569
  H      -1.322821      2.725178      4.450394
  H      -2.738364     -1.162354      3.629027
  H      -4.534215     -0.701265      1.297120
  H      -4.935107     -1.819797      2.596947
  H      -4.842663     -4.204262      0.506781
  H      -5.608306     -2.628704      0.558972
  H      -5.350615     -3.245492     -1.779505
  H      -3.640037     -3.616017     -1.575450
  H      -3.895671     -1.384088     -2.620147
  H      -4.956880     -0.860306     -1.314209
  H      -3.094910     -0.073143     -0.202592
  H      -2.018787     -0.773506     -1.399154
  H      -1.912993     -2.885783     -0.264533
  H      -1.587807     -1.629463      0.930769
  H     -10.013616      0.068194      9.747205
  H      -9.676935     -0.990080     11.133277
  H     -11.354902     -0.677753     10.639830
  H     -10.975687     -1.902969      8.479256
  H     -10.636525     -2.959345      9.857126
  H      -8.178266     -2.488208      9.616882
  H      -8.520179     -1.427292      8.231098
  H      -8.814077     -5.277653      6.488403
  H      -6.722291     -6.376822      5.770314
  H      -5.927348     -4.797369      5.981308
  H      -7.877892     -6.932861      3.590366
  H      -9.010356     -5.765034      4.235428
  H      -9.270776     -6.166442      1.721047
  H      -7.687120     -5.425722      1.498667
  H      -8.873369     -3.443943      1.314792
  H     -10.307771     -4.099504      2.102601
  H      -9.499489     -3.594942      4.302253
  H      -9.024351     -2.197330      3.349689
  H      -7.139911     -2.899868      4.747570
  H      -6.738106     -3.136374      3.048577
  H      -4.391877      4.306320      7.094644
  H      -2.633110      4.139033      6.908989
  H      -3.418168      3.640617      8.423076
  H      -4.652123      1.809348      7.168354
  H      -3.849321      2.295418      5.669360
  H      -2.420234      1.242267      8.176446
  H      -1.615336      1.748420      6.676096
  H      -4.967371     -2.884996      5.834498
  H      -0.271130     -2.713440      6.003735
  H      -0.996487     -3.192128      4.454735
  H      -3.083061     -3.429490      7.535174
  H      -2.639391     -5.089474      7.919349
  H      -0.984657     -2.549744      8.370347
  H      -1.570542     -3.697783      9.568735
  H       0.532566     -4.681318      9.435688
  H       0.944271     -3.747008      8.001084
  H      -0.679183     -6.348166      8.017517
  H       0.993881     -6.172020      7.489414
  H      -0.625247     -6.170606      5.558558
  H       0.380884     -4.740288      5.631790
  N      -4.589448     -2.678850      4.903354
  H      -5.229462     -1.991580      4.500173
  H      -3.125034     -2.022577      5.418036
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.889274367843
  N      -3.030459     -3.658591      2.109522
  C      -2.238255     -4.669806      1.398073
  C      -1.926618     -5.857952      2.289079
  N      -3.124057     -6.275046      3.044000
  C      -4.221000     -6.810710      2.223720
  C      -5.528035     -6.658692      2.979322
  N      -5.675275     -5.287163      3.491376
  Mo     -3.944731     -4.292581      3.789671
  N      -2.782243     -4.917549      5.302613
  C      -3.062807     -6.340243      5.508362
  C      -2.781569     -7.126698      4.214239
  H      -4.116994     -6.497638      5.798598
  H      -2.462415     -6.759172      6.332498
  H      -3.366612     -8.058168      4.178903
  H      -1.718687     -7.400898      4.149353
  H      -6.333303     -6.924870      2.275360
  H      -5.573132     -7.408204      3.797133
  H      -4.265737     -6.217303      1.300547
  H      -4.047125     -7.867721      1.946843
  H      -1.269752     -4.263943      1.058655
  H      -2.766172     -5.004477      0.481262
  H      -1.185688     -5.559467      3.043687
  H      -1.504337     -6.692793      1.697248
  C       0.951907      1.420885      3.314469
  C      -0.109522      2.301350      2.656706
  C      -1.421228      2.339590      3.426892
  O      -1.966291      1.010808      3.587673
  C      -2.857550      0.602991      2.631535
  O      -3.312315      1.330284      1.751754
  N      -3.152880     -0.708793      2.817893
  C      -4.100564     -1.418461      1.996569
  C      -3.521152     -2.593793      1.181539
  C      -4.686321     -3.141014      0.287078
  C      -4.485187     -2.917286     -1.212516
  C      -4.125081     -1.458649     -1.507168
  C      -2.864852     -1.003730     -0.725448
  C      -2.384301     -2.058434      0.282333
  C     -10.440200     -0.930345     10.273266
  C     -10.369278     -2.127335      9.326044
  C      -8.959427     -2.341460      8.812228
  O      -8.979705     -3.487063      7.925225
  C      -7.798854     -3.739865      7.285442
  O      -6.778498     -3.073853      7.433032
  N      -7.928476     -4.828399      6.479630
  C      -6.846766     -5.289922      5.633414
  C      -7.004637     -4.989352      4.116920
  C      -8.144752     -5.868619      3.553771
  C      -8.565160     -5.432759      2.149812
  C      -9.208360     -4.025976      2.181752
  C      -8.850528     -3.279543      3.474662
  C      -7.389500     -3.498860      3.869321
  C      -3.462332      3.709175      7.265150
  C      -3.668296      2.301928      6.708737
  C      -2.512834      1.384142      7.064179
  O      -2.791323      0.087043      6.502142
  C      -1.713544     -0.748248      6.370298
  O      -0.588141     -0.485593      6.794091
  N      -2.081765     -1.853429      5.675172
  C      -1.206388     -2.991630      5.528604
  C      -1.707148     -4.330436      6.136777
  C      -2.222703     -4.122724      7.574748
  C      -1.152708     -3.612399      8.551122
  C       0.189676     -4.374604      8.419633
  C       0.047453     -5.626701      7.552209
  C      -0.440497     -5.262057      6.147071
  H       1.166615      1.755895      4.340759
  H       1.892453      1.443174      2.746022
  H       0.615863      0.376533      3.375374
  H      -0.314210      1.956171      1.629977
  H       0.252807      3.339643      2.570752
  H      -2.163587      2.973456      2.923769
  H      -1.263413      2.703007      4.453046
  H      -2.734311     -1.167584      3.626978
  H      -4.531313     -0.687364      1.300876
  H      -4.935363     -1.802861      2.603118
  H      -4.831926     -4.209684      0.503044
  H      -5.625565     -2.650517      0.597924
  H      -5.400797     -3.203163     -1.754460
  H      -3.687536     -3.579757     -1.588796
  H      -3.975356     -1.322789     -2.588549
  H      -4.984559     -0.824407     -1.233108
  H      -3.065086     -0.057323     -0.204897
  H      -2.038620     -0.795899     -1.422479
  H      -1.941523     -2.892061     -0.277944
  H      -1.586561     -1.642924      0.916690
  H     -10.120640     -0.004826      9.770674
  H      -9.790665     -1.075111     11.149698
  H     -11.465290     -0.776060     10.637057
  H     -11.043664     -1.974106      8.468606
  H     -10.708883     -3.040601      9.839984
  H      -8.254405     -2.536524      9.636094
  H      -8.591571     -1.464692      8.257358
  H      -8.825309     -5.302158      6.476066
  H      -6.714599     -6.376115      5.769634
  H      -5.939783     -4.787893      5.989845
  H      -7.871708     -6.931884      3.587303
  H      -9.010525     -5.768507      4.229027
  H      -9.258534     -6.167163      1.713508
  H      -7.675768     -5.421951      1.499173
  H      -8.864481     -3.442110      1.313799
  H     -10.302649     -4.103208      2.090094
  H      -9.508678     -3.603354      4.297162
  H      -9.034615     -2.201175      3.350882
  H      -7.153667     -2.899440      4.756285
  H      -6.743320     -3.129319      3.058634
  H      -4.308010      4.362686      7.009734
  H      -2.548877      4.169870      6.858906
  H      -3.368518      3.695341      8.361680
  H      -4.603930      1.870458      7.099288
  H      -3.765508      2.332367      5.612072
  H      -2.396162      1.289161      8.156888
  H      -1.559721      1.760356      6.662538
  H      -4.960304     -2.866628      5.839765
  H      -0.256351     -2.720377      6.005846
  H      -0.996922     -3.182571      4.459299
  H      -3.073665     -3.426566      7.547709
  H      -2.624981     -5.085584      7.929112
  H      -0.983432     -2.539021      8.384297
  H      -1.546067     -3.706428      9.574732
  H       0.578705     -4.643213      9.413209
  H       0.947702     -3.719104      7.960121
  H      -0.656132     -6.331227      8.028105
  H       1.010610     -6.156278      7.480002
  H      -0.633197     -6.174714      5.568364
  H       0.376597     -4.746826      5.615224
  N      -4.596284     -2.662899      4.901606
  H      -5.240479     -1.975377      4.507035
  H      -3.108676     -1.996757      5.447591
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.889512445086
  N      -3.031771     -3.662318      2.112820
  C      -2.233269     -4.674413      1.410220
  C      -1.926485     -5.860009      2.305821
  N      -3.127441     -6.274020      3.056813
  C      -4.221405     -6.811612      2.234025
  C      -5.530753     -6.657313      2.984850
  N      -5.678210     -5.284994      3.495381
  Mo     -3.948908     -4.288968      3.793834
  N      -2.793974     -4.910613      5.314509
  C      -3.072507     -6.333244      5.521927
  C      -2.788689     -7.122971      4.230209
  H      -4.126983     -6.490433      5.810637
  H      -2.473586     -6.750623      6.347984
  H      -3.372727     -8.054956      4.195030
  H      -1.725484     -7.396467      4.168738
  H      -6.333412     -6.923310      2.277966
  H      -5.579711     -7.405965      3.803177
  H      -4.262923     -6.221120      1.308916
  H      -4.046451     -7.869310      1.960616
  H      -1.263539     -4.268071      1.075939
  H      -2.753894     -5.012852      0.490848
  H      -1.188602     -5.560372      3.062761
  H      -1.502303     -6.696588      1.717849
  C       0.928105      1.415365      3.330302
  C      -0.132245      2.291880      2.665339
  C      -1.444461      2.334734      3.433714
  O      -1.995342      1.007977      3.594082
  C      -2.870545      0.598152      2.624341
  O      -3.315861      1.325114      1.739375
  N      -3.165741     -0.715128      2.805559
  C      -4.106463     -1.424365      1.975251
  C      -3.521909     -2.606876      1.174013
  C      -4.680925     -3.167721      0.280288
  C      -4.485255     -2.937782     -1.219248
  C      -4.125331     -1.478451     -1.509453
  C      -2.850300     -1.035461     -0.746803
  C      -2.380065     -2.082564      0.274316
  C     -10.517338     -0.926879     10.230863
  C     -10.423299     -2.130442      9.294158
  C      -9.008880     -2.323202      8.784374
  O      -9.007457     -3.476631      7.907593
  C      -7.821813     -3.717679      7.271277
  O      -6.811074     -3.035807      7.413063
  N      -7.934775     -4.819294      6.480735
  C      -6.848483     -5.276049      5.638115
  C      -7.008270     -4.986155      4.119992
  C      -8.148235     -5.869604      3.563239
  C      -8.569819     -5.442052      2.156995
  C      -9.213618     -4.035395      2.181409
  C      -8.857012     -3.282427      3.471109
  C      -7.395352     -3.497425      3.866132
  C      -3.405848      3.706712      7.368707
  C      -3.633043      2.305175      6.805856
  C      -2.459134      1.389780      7.098786
  O      -2.757634      0.097847      6.536646
  C      -1.685991     -0.737759      6.360695
  O      -0.547047     -0.482927      6.752007
  N      -2.086198     -1.845032      5.688951
  C      -1.219753     -2.984039      5.505938
  C      -1.702368     -4.324102      6.126725
  C      -2.189303     -4.114679      7.574434
  C      -1.101875     -3.597442      8.528421
  C       0.243895     -4.346479      8.364176
  C       0.088547     -5.605846      7.509565
  C      -0.433763     -5.253140      6.113455
  H       1.145918      1.762558      4.351890
  H       1.867436      1.427428      2.759628
  H       0.587921      0.373063      3.405007
  H      -0.335850      1.940976      1.640563
  H       0.229976      3.329802      2.574379
  H      -2.184148      2.970954      2.929627
  H      -1.287176      2.697076      4.460172
  H      -2.756027     -1.175536      3.616809
  H      -4.526542     -0.694794      1.271518
  H      -4.948915     -1.802540      2.575235
  H      -4.809016     -4.239563      0.491997
  H      -5.626528     -2.693305      0.595766
  H      -5.402227     -3.221908     -1.759557
  H      -3.687887     -3.598526     -1.599221
  H      -3.994696     -1.334322     -2.592338
  H      -4.977374     -0.842461     -1.216460
  H      -3.026784     -0.076008     -0.241879
  H      -2.026420     -0.857881     -1.454875
  H      -1.939867     -2.923900     -0.276752
  H      -1.582311     -1.665691      0.907918
  H     -10.212961     -0.000226      9.721181
  H      -9.867391     -1.053351     11.109705
  H     -11.545577     -0.788401     10.591766
  H     -11.098915     -1.997946      8.434166
  H     -10.746650     -3.045138      9.816367
  H      -8.302625     -2.499260      9.611267
  H      -8.655643     -1.444576      8.223284
  H      -8.829672     -5.296216      6.472335
  H      -6.707589     -6.360163      5.781978
  H      -5.946322     -4.763348      5.991720
  H      -7.875149     -6.932502      3.603161
  H      -9.013580     -5.765568      4.238616
  H      -9.263055     -6.179142      1.725166
  H      -7.680292     -5.434213      1.506439
  H      -8.868808     -3.455590      1.310836
  H     -10.308072     -4.113245      2.088931
  H      -9.514746     -3.603611      4.295180
  H      -9.042847     -2.204967      3.342652
  H      -7.159463     -2.893375      4.750247
  H      -6.750251     -3.131102      3.053052
  H      -4.263285      4.360895      7.158386
  H      -2.512285      4.173959      6.927423
  H      -3.263038      3.681092      8.459768
  H      -4.548432      1.865703      7.233024
  H      -3.780822      2.348946      5.715160
  H      -2.292692      1.285100      8.184358
  H      -1.526922      1.774100      6.658087
  H      -4.948668     -2.861579      5.843726
  H      -0.252180     -2.717569      5.949839
  H      -1.049119     -3.170984      4.428745
  H      -3.042983     -3.422061      7.562084
  H      -2.580701     -5.078274      7.938795
  H      -0.945958     -2.521894      8.362044
  H      -1.470954     -3.698881      9.560419
  H       0.663964     -4.603823      9.348033
  H       0.981539     -3.686890      7.877827
  H      -0.601183     -6.309675      8.006323
  H       1.052411     -6.131174      7.418472
  H      -0.637310     -6.170951      5.546794
  H       0.369374     -4.740053      5.558528
  N      -4.604455     -2.655081      4.899144
  H      -5.260141     -1.970421      4.518677
  H      -3.111109     -1.978130      5.457437
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.889705559701
  N      -3.032431     -3.673436      2.122753
  C      -2.235234     -4.692263      1.426997
  C      -1.934598     -5.874494      2.328659
  N      -3.138587     -6.282413      3.077775
  C      -4.230077     -6.824071      2.254555
  C      -5.541867     -6.661869      2.999381
  N      -5.688233     -5.285298      3.498333
  Mo     -3.958725     -4.290232      3.800711
  N      -2.806770     -4.900313      5.328644
  C      -3.086685     -6.322142      5.543481
  C      -2.803822     -7.123086      4.258209
  H      -4.141939     -6.474174      5.831220
  H      -2.490237     -6.733309      6.374905
  H      -3.390852     -8.053533      4.230676
  H      -1.741707     -7.401372      4.199458
  H      -6.343033     -6.931676      2.292315
  H      -5.594525     -7.404127      3.823259
  H      -4.267151     -6.240109      1.325172
  H      -4.055426     -7.884050      1.989700
  H      -1.262822     -4.291377      1.093553
  H      -2.754853     -5.033623      0.507888
  H      -1.197595     -5.573654      3.085660
  H      -1.510740     -6.714571      1.745349
  C       0.960317      1.416059      3.300804
  C      -0.106033      2.284923      2.634970
  C      -1.414281      2.328658      3.410349
  O      -1.965570      1.002624      3.576356
  C      -2.840854      0.589119      2.608209
  O      -3.276251      1.309674      1.712810
  N      -3.146133     -0.720082      2.800758
  C      -4.091514     -1.428305      1.975340
  C      -3.513602     -2.616770      1.178590
  C      -4.672961     -3.173023      0.283122
  C      -4.487359     -2.916745     -1.213943
  C      -4.123095     -1.454401     -1.477815
  C      -2.824958     -1.043188     -0.737236
  C      -2.367350     -2.099694      0.280362
  C     -10.576661     -0.991219     10.257104
  C     -10.477888     -2.178781      9.299934
  C      -9.062414     -2.355421      8.787421
  O      -9.050826     -3.498842      7.898458
  C      -7.858343     -3.730967      7.271891
  O      -6.853875     -3.042504      7.421911
  N      -7.960063     -4.828947      6.473515
  C      -6.866706     -5.275646      5.635479
  C      -7.018802     -4.979682      4.118263
  C      -8.163235     -5.853274      3.554483
  C      -8.576454     -5.417114      2.147947
  C      -9.208356     -4.004754      2.175046
  C      -8.852511     -3.259442      3.469354
  C      -7.394154     -3.487089      3.869877
  C      -3.400432      3.710586      7.372753
  C      -3.631001      2.308393      6.811207
  C      -2.452742      1.396258      7.094230
  O      -2.753845      0.102256      6.537887
  C      -1.680614     -0.727869      6.348402
  O      -0.539191     -0.469763      6.728916
  N      -2.086770     -1.841055      5.691973
  C      -1.221162     -2.978738      5.501696
  C      -1.700866     -4.318312      6.125145
  C      -2.168036     -4.107086      7.579600
  C      -1.070104     -3.579957      8.517057
  C       0.283736     -4.304939      8.317961
  C       0.120544     -5.578539      7.486783
  C      -0.437176     -5.253648      6.097507
  H       1.181822      1.772743      4.318321
  H       1.896718      1.426083      2.725144
  H       0.624203      0.373375      3.385643
  H      -0.313970      1.928327      1.612864
  H       0.252856      3.323361      2.536442
  H      -2.156147      2.965649      2.910037
  H      -1.250259      2.692301      4.435446
  H      -2.747136     -1.176102      3.620957
  H      -4.510928     -0.700164      1.269963
  H      -4.932228     -1.801276      2.581755
  H      -4.789831     -4.249352      0.476942
  H      -5.620002     -2.711578      0.612591
  H      -5.409715     -3.186613     -1.752484
  H      -3.695697     -3.573964     -1.611688
  H      -4.019556     -1.279668     -2.559126
  H      -4.961003     -0.818722     -1.145785
  H      -2.967335     -0.076523     -0.235050
  H      -2.007375     -0.893586     -1.458845
  H      -1.936170     -2.942603     -0.274863
  H      -1.564866     -1.695521      0.916266
  H     -10.279555     -0.054669      9.761762
  H      -9.923209     -1.128616     11.131584
  H     -11.604338     -0.865028     10.623497
  H     -11.154413     -2.035715      8.442047
  H     -10.796145     -3.103652      9.807763
  H      -8.355506     -2.535146      9.612953
  H      -8.716164     -1.467281      8.236990
  H      -8.853074     -5.308930      6.455622
  H      -6.720330     -6.359815      5.774269
  H      -5.968743     -4.761093      5.996980
  H      -7.899033     -6.918648      3.592693
  H      -9.030076     -5.744492      4.226878
  H      -9.273843     -6.146892      1.710263
  H      -7.683992     -5.413581      1.501776
  H      -8.853630     -3.424071      1.309143
  H     -10.302687     -4.072868      2.075888
  H      -9.516697     -3.578612      4.288844
  H      -9.029689     -2.180052      3.343680
  H      -7.156847     -2.888640      4.757732
  H      -6.743883     -3.120788      3.060745
  H      -4.258465      4.365780      7.168954
  H      -2.509824      4.176462      6.924723
  H      -3.249744      3.684696      8.462673
  H      -4.542295      1.867405      7.246334
  H      -3.788051      2.352550      5.721642
  H      -2.275805      1.293645      8.178278
  H      -1.526459      1.782074      6.641797
  H      -4.946270     -2.847145      5.840084
  H      -0.251662     -2.713253      5.942837
  H      -1.053959     -3.161769      4.423543
  H      -3.027055     -3.421014      7.576715
  H      -2.547834     -5.072193      7.951710
  H      -0.934134     -2.500616      8.358081
  H      -1.415773     -3.696611      9.555701
  H       0.742159     -4.539485      9.290219
  H       0.991140     -3.638753      7.796221
  H      -0.551573     -6.280113      8.010321
  H       1.086283     -6.098075      7.381462
  H      -0.658545     -6.183656      5.559194
  H       0.352183     -4.757581      5.508486
  N      -4.612527     -2.644419      4.891294
  H      -5.273314     -1.963184      4.512995
  H      -3.103878     -1.970691      5.453899
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.889824122898
  N      -3.029931     -3.674578      2.137433
  C      -2.232633     -4.694507      1.443311
  C      -1.938472     -5.878346      2.345302
  N      -3.146491     -6.282114      3.091440
  C      -4.236166     -6.821540      2.264146
  C      -5.549685     -6.655961      3.004750
  N      -5.692860     -5.279257      3.503057
  Mo     -3.960993     -4.288734      3.811707
  N      -2.818629     -4.901367      5.345451
  C      -3.099111     -6.323535      5.557907
  C      -2.818447     -7.125633      4.272344
  H      -4.154882     -6.472741      5.844441
  H      -2.504254     -6.736003      6.389911
  H      -3.411508     -8.052150      4.243225
  H      -1.758417     -7.411493      4.214429
  H      -6.349971     -6.922663      2.295358
  H      -5.607184     -7.398013      3.828370
  H      -4.268606     -6.237779      1.334491
  H      -4.062398     -7.881736      2.000327
  H      -1.258009     -4.295239      1.113631
  H      -2.749448     -5.034227      0.522042
  H      -1.201432     -5.581329      3.103477
  H      -1.517343     -6.719933      1.762217
  C       0.987040      1.444368      3.236500
  C      -0.098973      2.298519      2.583741
  C      -1.390735      2.339902      3.385726
  O      -1.937206      1.013190      3.564990
  C      -2.817351      0.592881      2.604630
  O      -3.255306      1.306604      1.705027
  N      -3.125294     -0.713316      2.808537
  C      -4.078299     -1.424042      1.992736
  C      -3.507871     -2.614697      1.193954
  C      -4.670781     -3.164757      0.300518
  C      -4.500367     -2.882709     -1.194402
  C      -4.133276     -1.417170     -1.432989
  C      -2.814613     -1.034423     -0.716003
  C      -2.361602     -2.099832      0.295708
  C     -10.679754     -1.058172     10.260811
  C     -10.555148     -2.238870      9.298299
  C      -9.138033     -2.376945      8.777873
  O      -9.100835     -3.518670      7.887867
  C      -7.901557     -3.727339      7.265896
  O      -6.913680     -3.015267      7.413553
  N      -7.977198     -4.831663      6.473718
  C      -6.873468     -5.261078      5.640161
  C      -7.025114     -4.975561      4.120790
  C      -8.161539     -5.861799      3.560635
  C      -8.572210     -5.440260      2.148979
  C      -9.213566     -4.031891      2.162290
  C      -8.869626     -3.274296      3.452566
  C      -7.411306     -3.487799      3.861056
  C      -3.306257      3.734932      7.360410
  C      -3.566914      2.333637      6.808947
  C      -2.399184      1.405214      7.082941
  O      -2.723972      0.112268      6.538609
  C      -1.661132     -0.732306      6.343425
  O      -0.514410     -0.481527      6.712587
  N      -2.084690     -1.846766      5.703066
  C      -1.225099     -2.986500      5.501627
  C      -1.701139     -4.325041      6.130057
  C      -2.156223     -4.109466      7.587958
  C      -1.052361     -3.578052      8.515798
  C       0.304651     -4.291111      8.298634
  C       0.138088     -5.572446      7.480549
  C      -0.441638     -5.265243      6.095647
  H       1.229644      1.818188      4.243028
  H       1.909827      1.449744      2.639242
  H       0.657773      0.401651      3.345220
  H      -0.325630      1.931021      1.569684
  H       0.249583      3.338799      2.468521
  H      -2.144135      2.975352      2.900979
  H      -1.205873      2.703653      4.407000
  H      -2.727738     -1.165830      3.631589
  H      -4.501519     -0.696644      1.289197
  H      -4.913480     -1.794491      2.608603
  H      -4.778046     -4.244857      0.476906
  H      -5.617248     -2.714352      0.646574
  H      -5.429261     -3.139353     -1.728138
  H      -3.714298     -3.535161     -1.611232
  H      -4.057601     -1.213840     -2.511700
  H      -4.957760     -0.784874     -1.062781
  H      -2.927276     -0.063447     -0.213980
  H      -2.006216     -0.907357     -1.452580
  H      -1.936425     -2.942322     -0.264779
  H      -1.555759     -1.704066      0.932352
  H     -10.412434     -0.111597      9.767588
  H     -10.015972     -1.181696     11.129814
  H     -11.707980     -0.962849     10.635775
  H     -11.239809     -2.110765      8.445024
  H     -10.845900     -3.172984      9.804420
  H      -8.422325     -2.539404      9.599616
  H      -8.818426     -1.478996      8.227203
  H      -8.862610     -5.326218      6.451727
  H      -6.709413     -6.342102      5.784884
  H      -5.985433     -4.729934      6.002996
  H      -7.890663     -6.925203      3.609206
  H      -9.031224     -5.752783      4.229120
  H      -9.262698     -6.178050      1.713982
  H      -7.676504     -5.435706      1.507329
  H      -8.857987     -3.455512      1.294101
  H     -10.306637     -4.107823      2.057807
  H      -9.535574     -3.592085      4.270937
  H      -9.054319     -2.197268      3.317926
  H      -7.182155     -2.881664      4.745404
  H      -6.761416     -3.121824      3.051463
  H      -4.153950      4.404727      7.160429
  H      -2.410863      4.181332      6.900745
  H      -3.145423      3.713009      8.449079
  H      -4.480026      1.910147      7.257048
  H      -3.737274      2.376943      5.721571
  H      -2.211757      1.308160      8.165817
  H      -1.472873      1.774786      6.617190
  H      -4.928357     -2.841875      5.857387
  H      -0.248281     -2.727085      5.929955
  H      -1.070980     -3.169595      4.421224
  H      -3.016581     -3.424726      7.587839
  H      -2.531415     -5.073995      7.966327
  H      -0.926600     -2.496975      8.361172
  H      -1.385010     -3.703081      9.557687
  H       0.782523     -4.514088      9.264283
  H       0.995841     -3.621960      7.759626
  H      -0.524083     -6.271938      8.019009
  H       1.104640     -6.088477      7.366872
  H      -0.674911     -6.204546      5.578643
  H       0.338680     -4.781721      5.484153
  N      -4.609850     -2.636550      4.903883
  H      -5.278362     -1.955441      4.538952
  H      -3.108731     -1.968820      5.464826
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.889923362428
  N      -3.029760     -3.671773      2.143315
  C      -2.232569     -4.692207      1.450143
  C      -1.939759     -5.875741      2.353063
  N      -3.149346     -6.277755      3.097891
  C      -4.237538     -6.817517      2.268391
  C      -5.552502     -6.650449      3.006208
  N      -5.694699     -5.273019      3.502672
  Mo     -3.962221     -4.284380      3.815896
  N      -2.821555     -4.894739      5.351660
  C      -3.104530     -6.316595      5.564669
  C      -2.825309     -7.121598      4.280085
  H      -4.161471     -6.461827      5.848856
  H      -2.512657     -6.728747      6.398804
  H      -3.424028     -8.044414      4.252076
  H      -1.767195     -7.414670      4.222391
  H      -6.351822     -6.916730      2.295784
  H      -5.611940     -7.391763      3.830376
  H      -4.267750     -6.234189      1.338452
  H      -4.063248     -7.877849      2.005820
  H      -1.257797     -4.292905      1.121056
  H      -2.748727     -5.031884      0.528821
  H      -1.202438     -5.579716      3.111217
  H      -1.519846     -6.718187      1.770396
  C       1.036300      1.395982      3.202966
  C      -0.050328      2.262734      2.567863
  C      -1.330424      2.314029      3.388013
  O      -1.891888      0.993200      3.564850
  C      -2.783796      0.588587      2.608591
  O      -3.213687      1.310457      1.711552
  N      -3.107379     -0.714000      2.810223
  C      -4.067569     -1.416755      1.994643
  C      -3.506671     -2.613428      1.197037
  C      -4.674864     -3.163603      0.311207
  C      -4.521225     -2.871264     -1.184326
  C      -4.149739     -1.406052     -1.412995
  C      -2.810810     -1.045518     -0.724277
  C      -2.361397     -2.110033      0.291831
  C     -10.706632     -1.153593     10.332377
  C     -10.583270     -2.309969      9.340455
  C      -9.170365     -2.424339      8.802582
  O      -9.131848     -3.546419      7.888440
  C      -7.929998     -3.741568      7.266893
  O      -6.944047     -3.031048      7.432135
  N      -7.997095     -4.837615      6.462830
  C      -6.886558     -5.257608      5.633569
  C      -7.027879     -4.962456      4.115364
  C      -8.170314     -5.834053      3.543976
  C      -8.566243     -5.402263      2.131191
  C      -9.191224     -3.986550      2.145690
  C      -8.850458     -3.239137      3.442744
  C      -7.397723     -3.469615      3.862349
  C      -3.324946      3.757434      7.295176
  C      -3.579359      2.352084      6.750636
  C      -2.419080      1.422308      7.052376
  O      -2.739367      0.124170      6.517326
  C      -1.674457     -0.724000      6.342406
  O      -0.532518     -0.469918      6.723988
  N      -2.089196     -1.843000      5.703758
  C      -1.224423     -2.980038      5.509980
  C      -1.701942     -4.318856      6.135585
  C      -2.161027     -4.103613      7.592920
  C      -1.064375     -3.563249      8.524171
  C       0.303238     -4.252007      8.298203
  C       0.151552     -5.540841      7.489729
  C      -0.440997     -5.255739      6.104945
  H       1.298148      1.765878      4.206026
  H       1.949939      1.392099      2.591798
  H       0.697849      0.356532      3.315464
  H      -0.295300      1.901073      1.556156
  H       0.306899      3.299857      2.450733
  H      -2.081834      2.964023      2.919754
  H      -1.125907      2.665813      4.409720
  H      -2.721374     -1.170136      3.635854
  H      -4.487915     -0.686929      1.292144
  H      -4.901743     -1.781832      2.614085
  H      -4.774888     -4.245398      0.480509
  H      -5.619517     -2.719414      0.670401
  H      -5.457703     -3.119528     -1.708729
  H      -3.742786     -3.523755     -1.615471
  H      -4.100588     -1.184316     -2.489612
  H      -4.959456     -0.774082     -1.010619
  H      -2.894452     -0.066832     -0.232487
  H      -2.013725     -0.946884     -1.477504
  H      -1.943548     -2.958112     -0.266180
  H      -1.550546     -1.717105      0.923747
  H     -10.454043     -0.193133      9.858922
  H     -10.030987     -1.291992     11.189869
  H     -11.730815     -1.076693     10.722270
  H     -11.278104     -2.166913      8.497824
  H     -10.861178     -3.258124      9.827230
  H      -8.444820     -2.597264      9.613457
  H      -8.864595     -1.511904      8.267939
  H      -8.880453     -5.335362      6.432021
  H      -6.720358     -6.339260      5.771703
  H      -6.002249     -4.727203      6.006595
  H      -7.912438     -6.900636      3.591008
  H      -9.043606     -5.716983      4.206417
  H      -9.262089     -6.130026      1.688140
  H      -7.665857     -5.405219      1.495985
  H      -8.820798     -3.410197      1.283571
  H     -10.284290     -4.049176      2.030678
  H      -9.527054     -3.553993      4.253647
  H      -9.022899     -2.159696      3.311816
  H      -7.169927     -2.872047      4.752968
  H      -6.737733     -3.103800      3.060395
  H      -4.165585      4.428587      7.071536
  H      -2.418290      4.196414      6.850419
  H      -3.186885      3.744512      8.387148
  H      -4.501222      1.935140      7.186655
  H      -3.731063      2.387331      5.660315
  H      -2.249564      1.336678      8.139211
  H      -1.484816      1.783898      6.597051
  H      -4.912762     -2.837401      5.867521
  H      -0.251118     -2.719431      5.945186
  H      -1.060774     -3.163199      4.430881
  H      -3.027028     -3.425607      7.588585
  H      -2.529913     -5.070423      7.971890
  H      -0.955676     -2.478692      8.381226
  H      -1.392931     -3.705252      9.565323
  H       0.794233     -4.460108      9.260478
  H       0.976718     -3.572961      7.749495
  H      -0.498581     -6.245271      8.036571
  H       1.124228     -6.044929      7.375212
  H      -0.675913     -6.205640      5.608666
  H       0.331399     -4.780628      5.476490
  N      -4.608877     -2.630347      4.909822
  H      -5.287792     -1.954406      4.554808
  H      -3.111683     -1.964582      5.466191
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.889995179464
  N      -3.026080     -3.675981      2.149210
  C      -2.228673     -4.694186      1.453397
  C      -1.932858     -5.878311      2.355108
  N      -3.140753     -6.281495      3.102197
  C      -4.230608     -6.821182      2.274445
  C      -5.544418     -6.654753      3.014908
  N      -5.685541     -5.277414      3.512182
  Mo     -3.952023     -4.290565      3.824034
  N      -2.808342     -4.904316      5.356702
  C      -3.093286     -6.325622      5.567724
  C      -2.814581     -7.128061      4.281834
  H      -4.150855     -6.469973      5.850735
  H      -2.502652     -6.740148      6.401346
  H      -3.414595     -8.049888      4.252791
  H      -1.756746     -7.422140      4.221739
  H      -6.344651     -6.920829      2.305561
  H      -5.602518     -7.396686      3.838798
  H      -4.262894     -6.237109      1.345035
  H      -4.056251     -7.881138      2.010412
  H      -1.255534     -4.292362      1.123542
  H      -2.745282     -5.033235      0.532424
  H      -1.194293     -5.582522      3.112338
  H      -1.513768     -6.720167      1.771079
  C       1.020833      1.432983      3.165807
  C      -0.082982      2.294463      2.554191
  C      -1.351961      2.324089      3.392532
  O      -1.895707      0.995552      3.565339
  C      -2.792362      0.587191      2.615023
  O      -3.241538      1.311469      1.729488
  N      -3.103147     -0.718884      2.815057
  C      -4.070478     -1.425903      2.010988
  C      -3.513715     -2.620284      1.206028
  C      -4.688707     -3.174846      0.332398
  C      -4.562831     -2.864207     -1.162630
  C      -4.198890     -1.395148     -1.378352
  C      -2.843657     -1.045068     -0.717609
  C      -2.379892     -2.113256      0.289095
  C     -10.762544     -1.140781     10.286469
  C     -10.622215     -2.304528      9.305568
  C      -9.206913     -2.406691      8.771406
  O      -9.153728     -3.537306      7.868608
  C      -7.944513     -3.732082      7.260340
  O      -6.964362     -3.013798      7.427181
  N      -8.001255     -4.830859      6.459293
  C      -6.884058     -5.248636      5.637744
  C      -7.019844     -4.960071      4.118464
  C      -8.164101     -5.828465      3.545802
  C      -8.551408     -5.401562      2.129240
  C      -9.168202     -3.982297      2.133401
  C      -8.831496     -3.231360      3.429549
  C      -7.382342     -3.466468      3.858974
  C      -3.276845      3.753482      7.300613
  C      -3.539099      2.350769      6.754350
  C      -2.386745      1.411910      7.059268
  O      -2.714583      0.116444      6.522091
  C      -1.653777     -0.736987      6.349700
  O      -0.509683     -0.485050      6.725230
  N      -2.071045     -1.854537      5.708973
  C      -1.208119     -2.993380      5.517599
  C      -1.688212     -4.331266      6.141523
  C      -2.147733     -4.119246      7.599698
  C      -1.052373     -3.583623      8.535402
  C       0.318225     -4.262200      8.300270
  C       0.170899     -5.550148      7.489825
  C      -0.429071     -5.268354      6.106939
  H       1.293581      1.795564      4.168683
  H       1.925726      1.443617      2.541889
  H       0.693360      0.389281      3.272721
  H      -0.338332      1.939788      1.542717
  H       0.262121      3.336233      2.442208
  H      -2.116738      2.970188      2.940929
  H      -1.137067      2.667676      4.414877
  H      -2.706984     -1.173799      3.636196
  H      -4.502978     -0.697812      1.314071
  H      -4.894286     -1.794577      2.641308
  H      -4.774249     -4.259538      0.491013
  H      -5.632241     -2.745577      0.712370
  H      -5.507546     -3.109583     -1.673153
  H      -3.789813     -3.508476     -1.615105
  H      -4.176181     -1.155836     -2.451989
  H      -4.999370     -0.771779     -0.945231
  H      -2.910649     -0.066371     -0.224037
  H      -2.062430     -0.953127     -1.487930
  H      -1.967709     -2.959399     -0.276245
  H      -1.562012     -1.720319      0.912161
  H     -10.520109     -0.181505      9.805236
  H     -10.088073     -1.263008     11.147254
  H     -11.788712     -1.072947     10.672338
  H     -11.317186     -2.177201      8.460262
  H     -10.889794     -3.252020      9.800083
  H      -8.480587     -2.561812      9.584955
  H      -8.912063     -1.496104      8.227436
  H      -8.881701     -5.332875      6.425460
  H      -6.712638     -6.328687      5.781405
  H      -6.004980     -4.710827      6.012320
  H      -7.911722     -6.895997      3.598949
  H      -9.040130     -5.703392      4.203236
  H      -9.249938     -6.127515      1.687515
  H      -7.648984     -5.413354      1.496850
  H      -8.789011     -3.411950      1.270824
  H     -10.261165     -4.039237      2.011801
  H      -9.514342     -3.540494      4.237649
  H      -8.998481     -2.151745      3.293579
  H      -7.158588     -2.868118      4.750386
  H      -6.715256     -3.105202      3.060671
  H      -4.112706      4.429761      7.074657
  H      -2.366303      4.187431      6.859415
  H      -3.142818      3.738825      8.392992
  H      -4.465025      1.939645      7.187048
  H      -3.687146      2.388366      5.663454
  H      -2.221196      1.323968      8.146547
  H      -1.448462      1.766923      6.607845
  H      -4.887368     -2.842661      5.882295
  H      -0.235564     -2.733576      5.954196
  H      -1.042680     -3.177821      4.438914
  H      -3.013143     -3.440725      7.596306
  H      -2.517872     -5.087074      7.975073
  H      -0.949227     -2.496711      8.406739
  H      -1.378960     -3.741886      9.574896
  H       0.815216     -4.468939      9.259724
  H       0.985048     -3.576728      7.751369
  H      -0.474281     -6.258615      8.037695
  H       1.145786     -6.048797      7.371309
  H      -0.668402     -6.220733      5.617220
  H       0.339332     -4.796187      5.471435
  N      -4.592315     -2.638498      4.921121
  H      -5.273978     -1.963344      4.570668
  H      -3.092680     -1.978568      5.470943
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890082435832
  N      -3.035451     -3.673855      2.153153
  C      -2.234975     -4.685639      1.451971
  C      -1.928869     -5.869381      2.351741
  N      -3.131109     -6.279193      3.104187
  C      -4.221479     -6.826134      2.281237
  C      -5.533197     -6.666474      3.027348
  N      -5.679878     -5.288631      3.521280
  Mo     -3.950243     -4.295090      3.831407
  N      -2.798351     -4.907190      5.359559
  C      -3.078361     -6.328891      5.568740
  C      -2.795313     -7.126147      4.280968
  H      -4.135771     -6.478667      5.850778
  H      -2.486285     -6.743111      6.401333
  H      -3.390057     -8.051394      4.251347
  H      -1.735670     -7.413151      4.217410
  H      -6.334535     -6.939155      2.321905
  H      -5.583910     -7.406806      3.853272
  H      -4.261569     -6.242879      1.351618
  H      -4.041914     -7.885222      2.017212
  H      -1.265431     -4.276663      1.119871
  H      -2.752439     -5.025528      0.531777
  H      -1.188968     -5.570413      3.106858
  H      -1.508008     -6.709009      1.765816
  C       1.069134      1.372989      3.132753
  C      -0.032971      2.254178      2.547045
  C      -1.287277      2.293614      3.407309
  O      -1.844517      0.970782      3.579528
  C      -2.759960      0.579093      2.639678
  O      -3.214110      1.314759      1.766343
  N      -3.079089     -0.725740      2.833640
  C      -4.065072     -1.418918      2.040717
  C      -3.528310     -2.612121      1.220096
  C      -4.718433     -3.154095      0.359434
  C      -4.632467     -2.799343     -1.129308
  C      -4.260458     -1.327265     -1.309454
  C      -2.876558     -1.017187     -0.690869
  C      -2.405125     -2.106791      0.290213
  C     -10.791925     -1.136080     10.263777
  C     -10.643001     -2.305837      9.291547
  C      -9.230479     -2.394557      8.747862
  O      -9.170340     -3.531191      7.852601
  C      -7.957307     -3.725456      7.250625
  O      -6.979284     -3.005099      7.421760
  N      -8.006715     -4.827812      6.454325
  C      -6.883904     -5.245787      5.640082
  C      -7.016819     -4.969424      4.119110
  C      -8.155690     -5.843869      3.545952
  C      -8.534267     -5.429252      2.123372
  C      -9.150431     -4.009715      2.109831
  C      -8.826500     -3.248423      3.402967
  C      -7.381202     -3.477757      3.847738
  C      -3.303494      3.757839      7.260717
  C      -3.554226      2.348212      6.728209
  C      -2.397703      1.418171      7.044612
  O      -2.721436      0.117128      6.518700
  C      -1.658898     -0.733542      6.350419
  O      -0.513984     -0.478195      6.721099
  N      -2.074214     -1.853682      5.711405
  C      -1.207920     -2.990230      5.520109
  C      -1.681903     -4.329218      6.145133
  C      -2.142684     -4.121694      7.603412
  C      -1.051485     -3.584722      8.543470
  C       0.326620     -4.242976      8.297596
  C       0.192291     -5.531460      7.486367
  C      -0.419282     -5.259243      6.105805
  H       1.366451      1.724066      4.132719
  H       1.962223      1.374386      2.492002
  H       0.728191      0.333501      3.238843
  H      -0.310427      1.909801      1.537767
  H       0.324018      3.291947      2.436010
  H      -2.051375      2.952942      2.974235
  H      -1.050331      2.625592      4.428664
  H      -2.678174     -1.188391      3.648360
  H      -4.502073     -0.682825      1.355146
  H      -4.882094     -1.784336      2.680550
  H      -4.791722     -4.243576      0.488508
  H      -5.655914     -2.745296      0.775295
  H      -5.593213     -3.023227     -1.619167
  H      -3.877999     -3.434592     -1.623679
  H      -4.275296     -1.049831     -2.373822
  H      -5.036436     -0.712444     -0.822758
  H      -2.904771     -0.042449     -0.186068
  H      -2.120545     -0.936946     -1.487193
  H      -2.014169     -2.950115     -0.294122
  H      -1.571290     -1.731217      0.902753
  H     -10.564412     -0.177578      9.773609
  H     -10.110893     -1.242482     11.121478
  H     -11.816675     -1.077259     10.654987
  H     -11.346000     -2.193769      8.450716
  H     -10.894847     -3.253034      9.794847
  H      -8.495536     -2.533263      9.556481
  H      -8.951802     -1.484622      8.194095
  H      -8.883456     -5.336251      6.421878
  H      -6.704613     -6.323241      5.792796
  H      -6.010244     -4.697504      6.011962
  H      -7.901405     -6.910617      3.608861
  H      -9.036702     -5.714502      4.195636
  H      -9.230862     -6.159088      1.684835
  H      -7.629246     -5.447822      1.494990
  H      -8.762737     -3.446918      1.246031
  H     -10.242152     -4.067219      1.978242
  H      -9.516098     -3.553040      4.206976
  H      -8.994237     -2.170110      3.257596
  H      -7.169222     -2.874836      4.739203
  H      -6.707177     -3.118626      3.054807
  H      -4.143759      4.424940      7.023839
  H      -2.394584      4.194884      6.819481
  H      -3.174365      3.755451      8.353745
  H      -4.478569      1.935606      7.163044
  H      -3.699193      2.372244      5.636464
  H      -2.232261      1.341481      8.132578
  H      -1.460158      1.772303      6.591169
  H      -4.865943     -2.855816      5.901590
  H      -0.235559     -2.724783      5.952849
  H      -1.045534     -3.177334      4.441293
  H      -3.010511     -3.446531      7.600380
  H      -2.509562     -5.091809      7.976122
  H      -0.961788     -2.494637      8.431752
  H      -1.374340     -3.764370      9.580660
  H       0.832084     -4.444050      9.253917
  H       0.981150     -3.546591      7.747853
  H      -0.441455     -6.248597      8.036681
  H       1.172783     -6.017417      7.362678
  H      -0.658464     -6.216386      5.624861
  H       0.340587     -4.786980      5.460709
  N      -4.591094     -2.651541      4.934629
  H      -5.286085     -1.985100      4.594141
  H      -3.096318     -1.982444      5.474913
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890106880425
  N      -3.037293     -3.676416      2.163562
  C      -2.233833     -4.684735      1.460898
  C      -1.924971     -5.869197      2.358779
  N      -3.126351     -6.281508      3.110804
  C      -4.216881     -6.828577      2.287420
  C      -5.528040     -6.671027      3.035039
  N      -5.675471     -5.293682      3.529667
  Mo     -3.946759     -4.301361      3.843748
  N      -2.791472     -4.917791      5.368723
  C      -3.076304     -6.338606      5.574459
  C      -2.788894     -7.131642      4.285177
  H      -4.135415     -6.487744      5.851437
  H      -2.488782     -6.756732      6.408493
  H      -3.381205     -8.058432      4.252184
  H      -1.728294     -7.414774      4.221771
  H      -6.329471     -6.944734      2.330225
  H      -5.577355     -7.412064      3.860474
  H      -4.258730     -6.244028      1.358756
  H      -4.036209     -7.887038      2.021625
  H      -1.265881     -4.271474      1.129418
  H      -2.749887     -5.024809      0.540105
  H      -1.185960     -5.570218      3.114842
  H      -1.502827     -6.707474      1.771896
  C       1.071444      1.399476      3.111023
  C      -0.037009      2.275235      2.529583
  C      -1.288764      2.306734      3.394328
  O      -1.836370      0.980462      3.569113
  C      -2.754460      0.582740      2.633961
  O      -3.216199      1.315314      1.762078
  N      -3.065180     -0.723969      2.830677
  C      -4.061508     -1.417293      2.051986
  C      -3.537041     -2.616476      1.231592
  C      -4.736283     -3.160281      0.385260
  C      -4.695445     -2.764959     -1.096222
  C      -4.316872     -1.291441     -1.248450
  C      -2.904886     -1.016879     -0.680165
  C      -2.425410     -2.118174      0.284926
  C     -10.815997     -1.159945     10.265726
  C     -10.666337     -2.324567      9.287401
  C      -9.254888     -2.407825      8.740247
  O      -9.194882     -3.539548      7.838757
  C      -7.976209     -3.739490      7.249318
  O      -6.993870     -3.029738      7.439717
  N      -8.026276     -4.832784      6.440900
  C      -6.897202     -5.251735      5.635649
  C      -7.015752     -4.969439      4.114961
  C      -8.151176     -5.836149      3.525357
  C      -8.505284     -5.418962      2.097168
  C      -9.108428     -3.993869      2.072181
  C      -8.806130     -3.237491      3.373307
  C      -7.370892     -3.474550      3.845628
  C      -3.259873      3.765770      7.205251
  C      -3.516124      2.350959      6.690572
  C      -2.370186      1.416295      7.029848
  O      -2.699404      0.112519      6.513905
  C      -1.641876     -0.744689      6.355999
  O      -0.497752     -0.499531      6.735928
  N      -2.061576     -1.864524      5.718049
  C      -1.198469     -3.004971      5.533794
  C      -1.678482     -4.341079      6.160037
  C      -2.145837     -4.128096      7.615082
  C      -1.058856     -3.589361      8.560267
  C       0.324316     -4.234405      8.311031
  C       0.197869     -5.529652      7.510126
  C      -0.417868     -5.273670      6.127661
  H       1.371975      1.751139      4.109858
  H       1.961951      1.404710      2.466567
  H       0.734861      0.358627      3.218045
  H      -0.315548      1.929912      1.520843
  H       0.314528      3.314790      2.418193
  H      -2.058476      2.961233      2.963677
  H      -1.050244      2.640092      4.415024
  H      -2.659866     -1.181802      3.646346
  H      -4.502787     -0.682711      1.367861
  H      -4.873591     -1.775155      2.701292
  H      -4.784311     -4.254327      0.485668
  H      -5.671052     -2.784935      0.837400
  H      -5.672402     -2.971424     -1.560894
  H      -3.961013     -3.390054     -1.632099
  H      -4.370740     -0.981158     -2.302381
  H      -5.065359     -0.684552     -0.711390
  H      -2.890930     -0.041408     -0.175802
  H      -2.177742     -0.956279     -1.504619
  H      -2.054472     -2.963326     -0.309908
  H      -1.576684     -1.753358      0.883373
  H     -10.589017     -0.198897      9.780518
  H     -10.135189     -1.269684     11.123001
  H     -11.840786     -1.103272     10.656630
  H     -11.371634     -2.209076      8.448612
  H     -10.915482     -3.275346      9.785895
  H      -8.517490     -2.547957      9.545946
  H      -8.980093     -1.494747      8.189566
  H      -8.905099     -5.336666      6.397170
  H      -6.720840     -6.329899      5.786297
  H      -6.026269     -4.705233      6.015745
  H      -7.903297     -6.904457      3.591013
  H      -9.041425     -5.701268      4.161079
  H      -9.202232     -6.143332      1.650000
  H      -7.592370     -5.446648      1.480730
  H      -8.697190     -3.433472      1.217557
  H     -10.197694     -4.041465      1.917078
  H      -9.512356     -3.542075      4.162860
  H      -8.966390     -2.158034      3.228023
  H      -7.176703     -2.878242      4.745786
  H      -6.679769     -3.112956      3.069015
  H      -4.094443      4.434121      6.952203
  H      -2.344983      4.191774      6.765818
  H      -3.140225      3.777936      8.299335
  H      -4.447123      1.950361      7.122698
  H      -3.650594      2.359603      5.597080
  H      -2.215199      1.349279      8.120101
  H      -1.425405      1.757999      6.581985
  H      -4.824329     -2.868453      5.930759
  H      -0.227082     -2.739045      5.968880
  H      -1.033624     -3.197125      4.456189
  H      -3.012410     -3.451576      7.605329
  H      -2.516118     -5.096517      7.988541
  H      -0.977369     -2.497437      8.459340
  H      -1.381340     -3.782745      9.595337
  H       0.835994     -4.423316      9.266620
  H       0.970107     -3.534935      7.754890
  H      -0.430643     -6.246627      8.066997
  H       1.181658     -6.009587      7.388854
  H      -0.660544     -6.236700      5.660906
  H       0.339811     -4.810915      5.473522
  N      -4.579623     -2.664853      4.955972
  H      -5.291489     -2.008535      4.631207
  H      -3.083465     -1.986698      5.470735
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890194923310
  N      -3.041548     -3.673671      2.160026
  C      -2.241818     -4.682772      1.453896
  C      -1.928813     -5.866461      2.350942
  N      -3.127481     -6.279347      3.107141
  C      -4.219801     -6.827323      2.287018
  C      -5.528826     -6.670089      3.038006
  N      -5.676311     -5.292353      3.531360
  Mo     -3.948088     -4.299148      3.842329
  N      -2.785742     -4.913890      5.362260
  C      -3.069695     -6.334555      5.570817
  C      -2.785033     -7.128060      4.281270
  H      -4.127411     -6.485096      5.852131
  H      -2.478788     -6.751850      6.403125
  H      -3.373628     -8.057402      4.250181
  H      -1.723489     -7.406423      4.215698
  H      -6.331690     -6.945734      2.335617
  H      -5.575237     -7.410163      3.864421
  H      -4.264468     -6.243143      1.358163
  H      -4.039313     -7.885829      2.021374
  H      -1.275304     -4.270259      1.116595
  H      -2.763064     -5.024309      0.536253
  H      -1.187760     -5.566347      3.104376
  H      -1.507802     -6.704591      1.763020
  C       1.107859      1.378204      3.111378
  C       0.002423      2.263082      2.537486
  C      -1.249052      2.293430      3.402518
  O      -1.800150      0.967741      3.570469
  C      -2.727730      0.580400      2.640141
  O      -3.190434      1.319497      1.774312
  N      -3.044193     -0.725743      2.831871
  C      -4.050327     -1.407629      2.056197
  C      -3.540214     -2.610112      1.231868
  C      -4.746668     -3.148247      0.392110
  C      -4.706787     -2.769014     -1.093582
  C      -4.316551     -1.301339     -1.269251
  C      -2.908223     -1.023598     -0.693388
  C      -2.430545     -2.119971      0.277808
  C     -10.800585     -1.146474     10.269152
  C     -10.654299     -2.313493      9.293286
  C      -9.242894     -2.402611      8.747436
  O      -9.186622     -3.535246      7.846635
  C      -7.969429     -3.740643      7.256499
  O      -6.984029     -3.034560      7.444587
  N      -8.026962     -4.831066      6.444288
  C      -6.899882     -5.255408      5.638795
  C      -7.016840     -4.969954      4.117897
  C      -8.151217     -5.836448      3.526573
  C      -8.501934     -5.418780      2.097637
  C      -9.104456     -3.993320      2.071854
  C      -8.807200     -3.238534      3.374939
  C      -7.373324     -3.474991      3.851227
  C      -3.327749      3.751387      7.215787
  C      -3.570426      2.333924      6.701332
  C      -2.412560      1.412189      7.035606
  O      -2.726534      0.105424      6.517164
  C      -1.659954     -0.738990      6.351761
  O      -0.518500     -0.484454      6.733834
  N      -2.070469     -1.859741      5.709871
  C      -1.200969     -2.995544      5.526404
  C      -1.675465     -4.333731      6.153995
  C      -2.141190     -4.120645      7.608991
  C      -1.051894     -3.580436      8.551013
  C       0.328385     -4.234822      8.308775
  C       0.198389     -5.527898      7.504806
  C      -0.412035     -5.264662      6.121831
  H       1.409019      1.719576      4.113569
  H       1.998786      1.386796      2.467544
  H       0.767926      0.337596      3.208533
  H      -0.277289      1.926464      1.526014
  H       0.358120      3.302075      2.434051
  H      -2.017284      2.951236      2.974225
  H      -1.010161      2.622621      4.424517
  H      -2.634910     -1.189689      3.642775
  H      -4.488128     -0.667279      1.376442
  H      -4.863209     -1.759238      2.708920
  H      -4.801600     -4.241265      0.502007
  H      -5.677761     -2.763096      0.843557
  H      -5.686724     -2.973057     -1.553067
  H      -3.979508     -3.406795     -1.624220
  H      -4.358052     -1.012962     -2.330014
  H      -5.065830     -0.677978     -0.753192
  H      -2.897524     -0.046235     -0.192155
  H      -2.177148     -0.963061     -1.514402
  H      -2.064659     -2.970437     -0.312736
  H      -1.578483     -1.754477      0.871040
  H     -10.569152     -0.187318      9.781982
  H     -10.121375     -1.256908     11.127768
  H     -11.825894     -1.085242     10.658451
  H     -11.358239     -2.197382      8.453682
  H     -10.907085     -3.262166      9.793476
  H      -8.506666     -2.545516      9.553829
  H      -8.963960     -1.490932      8.196452
  H      -8.908024     -5.331536      6.402068
  H      -6.730270     -6.334881      5.787765
  H      -6.025478     -4.714802      6.019762
  H      -7.903353     -6.904707      3.592358
  H      -9.042438     -5.701924      4.160947
  H      -9.197866     -6.142997      1.648484
  H      -7.587353     -5.446209      1.483850
  H      -8.689603     -3.432023      1.219851
  H     -10.192751     -4.040247      1.912406
  H      -9.515246     -3.545155      4.161777
  H      -8.967964     -2.158926      3.230871
  H      -7.182650     -2.879893      4.752840
  H      -6.680467     -3.111786      3.077366
  H      -4.170978      4.410785      6.967700
  H      -2.420073      4.187808      6.771789
  H      -3.202516      3.764373      8.309246
  H      -4.495298      1.922554      7.136556
  H      -3.709253      2.341677      5.608475
  H      -2.254884      1.343731      8.125364
  H      -1.472307      1.766327      6.586988
  H      -4.839717     -2.868778      5.930939
  H      -0.230695     -2.724942      5.961866
  H      -1.035816     -3.187081      4.448942
  H      -3.007373     -3.443719      7.600679
  H      -2.511218     -5.088627      7.983673
  H      -0.964836     -2.490191      8.439588
  H      -1.376428     -3.761873      9.587471
  H       0.832929     -4.429470      9.267152
  H       0.982328     -3.539160      7.757158
  H      -0.433383     -6.243927      8.058801
  H       1.181141     -6.010486      7.384717
  H      -0.651018     -6.223789      5.645844
  H       0.348533     -4.796217      5.475273
  N      -4.582496     -2.664342      4.959276
  H      -5.289962     -2.006320      4.627755
  H      -3.093458     -1.987742      5.473359
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890233158003
  N      -3.039523     -3.679379      2.159797
  C      -2.241374     -4.690913      1.455225
  C      -1.929693     -5.873425      2.354244
  N      -3.129352     -6.284870      3.110401
  C      -4.220892     -6.833902      2.290373
  C      -5.530984     -6.673358      3.038526
  N      -5.678173     -5.293877      3.527369
  Mo     -3.950151     -4.302037      3.840752
  N      -2.790105     -4.913184      5.363932
  C      -3.074691     -6.333588      5.574868
  C      -2.788463     -7.130409      4.287454
  H      -4.132636     -6.483106      5.855345
  H      -2.485324     -6.749262      6.409154
  H      -3.374788     -8.061200      4.257353
  H      -1.726195     -7.406472      4.224774
  H      -6.332346     -6.950532      2.335340
  H      -5.579508     -7.410841      3.867021
  H      -4.263409     -6.252256      1.359856
  H      -4.041003     -7.893301      2.028068
  H      -1.274557     -4.280717      1.115935
  H      -2.763958     -5.034436      0.538862
  H      -1.188742     -5.572472      3.107316
  H      -1.508675     -6.712479      1.767645
  C       1.108306      1.387574      3.097213
  C      -0.003077      2.267138      2.526363
  C      -1.251792      2.293338      3.395125
  O      -1.798492      0.965886      3.564847
  C      -2.726910      0.575954      2.636673
  O      -3.192223      1.312998      1.770446
  N      -3.039545     -0.730770      2.828414
  C      -4.046699     -1.413159      2.054206
  C      -3.536633     -2.615526      1.230911
  C      -4.740586     -3.153740      0.388391
  C      -4.700771     -2.769329     -1.095784
  C      -4.308019     -1.302395     -1.269964
  C      -2.900237     -1.026912     -0.691715
  C      -2.425367     -2.124637      0.278666
  C     -10.793748     -1.166293     10.292809
  C     -10.650559     -2.325928      9.307709
  C      -9.240840     -2.410390      8.756574
  O      -9.186983     -3.536229      7.847354
  C      -7.972492     -3.737239      7.250715
  O      -6.985794     -3.033627      7.439937
  N      -8.031741     -4.827325      6.438109
  C      -6.904873     -5.255132      5.634550
  C      -7.018923     -4.968628      4.113256
  C      -8.158211     -5.828605      3.521272
  C      -8.503051     -5.410028      2.091084
  C      -9.094876     -3.979998      2.063039
  C      -8.798872     -3.227971      3.367897
  C      -7.367626     -3.472039      3.848542
  C      -3.321719      3.756737      7.223267
  C      -3.569804      2.342304      6.702249
  C      -2.417883      1.414060      7.039287
  O      -2.732267      0.109785      6.514280
  C      -1.666330     -0.737045      6.351489
  O      -0.525810     -0.481993      6.736355
  N      -2.076358     -1.856959      5.708592
  C      -1.207284     -2.993180      5.525797
  C      -1.680500     -4.331637      6.155250
  C      -2.145632     -4.117463      7.610165
  C      -1.055940     -3.574272      8.549872
  C       0.323740     -4.231321      8.310223
  C       0.192015     -5.526005      7.508906
  C      -0.415908     -5.262168      6.125421
  H       1.411743      1.732455      4.097535
  H       1.996671      1.398929      2.449908
  H       0.773212      0.345716      3.197619
  H      -0.284419      1.929014      1.515920
  H       0.347806      3.307637      2.421487
  H      -2.023467      2.948000      2.968199
  H      -1.011452      2.624748      4.415997
  H      -2.629258     -1.193390      3.639302
  H      -4.484770     -0.672788      1.374596
  H      -4.859293     -1.764178      2.708791
  H      -4.788415     -4.247658      0.492393
  H      -5.673940     -2.776365      0.841609
  H      -5.681409     -2.970048     -1.555499
  H      -3.974729     -3.407433     -1.628253
  H      -4.347004     -1.014652     -2.331114
  H      -5.056907     -0.675849     -0.757036
  H      -2.888661     -0.049728     -0.189586
  H      -2.167227     -0.965908     -1.511239
  H      -2.059578     -2.974646     -0.312514
  H      -1.573795     -1.761048      0.873648
  H     -10.564005     -0.203548      9.811963
  H     -10.111549     -1.283319     11.148284
  H     -11.817831     -1.108479     10.686091
  H     -11.357112     -2.204378      8.471297
  H     -10.901147     -3.277958      9.802060
  H      -8.502171     -2.559765      9.559714
  H      -8.963691     -1.494319      8.212009
  H      -8.914428     -5.325251      6.394606
  H      -6.739999     -6.335456      5.783451
  H      -6.028576     -4.718215      6.017168
  H      -7.918561     -6.898342      3.589344
  H      -9.049502     -5.687152      4.154078
  H      -9.202970     -6.129559      1.640774
  H      -7.586611     -5.444003      1.480413
  H      -8.670972     -3.421097      1.214011
  H     -10.182538     -4.018503      1.897535
  H      -9.511320     -3.531676      4.151874
  H      -8.953532     -2.147490      3.224164
  H      -7.175691     -2.878607      4.751047
  H      -6.671068     -3.111907      3.076403
  H      -4.160129      4.422211      6.975037
  H      -2.409730      4.189165      6.783639
  H      -3.199982      3.765068      8.317225
  H      -4.499145      1.934453      7.131021
  H      -3.703290      2.355623      5.608990
  H      -2.267818      1.340592      8.129872
  H      -1.473339      1.766259      6.597962
  H      -4.850693     -2.867522      5.925668
  H      -0.236623     -2.723115      5.960741
  H      -1.042345     -3.184735      4.448442
  H      -3.012457     -3.441263      7.602011
  H      -2.514288     -5.085338      7.986586
  H      -0.968138     -2.484889      8.432063
  H      -1.380313     -3.748971      9.587469
  H       0.827810     -4.424522      9.269083
  H       0.978218     -3.538447      7.756005
  H      -0.441203     -6.239752      8.063796
  H       1.173978     -6.010653      7.390369
  H      -0.652567     -6.220498      5.646550
  H       0.346390     -4.791968      5.481625
  N      -4.588114     -2.664478      4.955050
  H      -5.293308     -2.005633      4.620065
  H      -3.099267     -1.987986      5.471216
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890258425899
  N      -3.039793     -3.679557      2.163431
  C      -2.245924     -4.693078      1.457045
  C      -1.932744     -5.874999      2.356238
  N      -3.131104     -6.285455      3.115222
  C      -4.224120     -6.835511      2.298172
  C      -5.532977     -6.671809      3.047666
  N      -5.678935     -5.290128      3.530550
  Mo     -3.950150     -4.300650      3.844923
  N      -2.787197     -4.910391      5.366961
  C      -3.074490     -6.329964      5.579659
  C      -2.788671     -7.128714      4.293407
  H      -4.132842     -6.477358      5.859997
  H      -2.486427     -6.745489      6.414949
  H      -3.372869     -8.060802      4.264746
  H      -1.725722     -7.402306      4.231022
  H      -6.335407     -6.951666      2.346789
  H      -5.580552     -7.405819      3.879316
  H      -4.267516     -6.256088      1.366328
  H      -4.045440     -7.895754      2.038473
  H      -1.280041     -4.284939      1.112986
  H      -2.772769     -5.037621      0.543463
  H      -1.189922     -5.573751      3.107344
  H      -1.513360     -6.714567      1.769238
  C       1.137546      1.385011      3.066169
  C       0.020184      2.267605      2.511710
  C      -1.220234      2.288345      3.392294
  O      -1.765399      0.959920      3.559113
  C      -2.702504      0.575647      2.637370
  O      -3.174555      1.317488      1.778795
  N      -3.015924     -0.731423      2.826534
  C      -4.033893     -1.407998      2.060640
  C      -3.537265     -2.614663      1.235909
  C      -4.748398     -3.148680      0.402208
  C      -4.727434     -2.749765     -1.078698
  C      -4.323817     -1.285656     -1.247665
  C      -2.904457     -1.028894     -0.689782
  C      -2.430191     -2.132413      0.274173
  C     -10.825994     -1.206314     10.309599
  C     -10.676358     -2.359639      9.318004
  C      -9.266816     -2.431139      8.764511
  O      -9.205937     -3.551430      7.849087
  C      -7.989271     -3.744203      7.254416
  O      -7.006425     -3.036732      7.448327
  N      -8.042613     -4.829810      6.435063
  C      -6.911273     -5.252233      5.635144
  C      -7.020544     -4.963074      4.113792
  C      -8.158999     -5.820593      3.516920
  C      -8.493855     -5.402858      2.083871
  C      -9.078080     -3.969625      2.049537
  C      -8.793406     -3.219329      3.357681
  C      -7.366547     -3.465587      3.850422
  C      -3.321422      3.764283      7.194265
  C      -3.568384      2.347997      6.677392
  C      -2.419975      1.419832      7.026200
  O      -2.731376      0.113767      6.503656
  C      -1.664361     -0.733457      6.347521
  O      -0.525316     -0.475353      6.734550
  N      -2.071507     -1.855189      5.706165
  C      -1.202055     -2.992107      5.528868
  C      -1.677859     -4.329402      6.158976
  C      -2.143457     -4.114603      7.613698
  C      -1.053828     -3.571536      8.553636
  C       0.325720     -4.228745      8.313827
  C       0.192804     -5.524767      7.514629
  C      -0.414122     -5.261334      6.130912
  H       1.451899      1.725281      4.064681
  H       2.018801      1.399632      2.409305
  H       0.803636      0.342614      3.165171
  H      -0.270601      1.935814      1.501913
  H       0.369768      3.308897      2.409992
  H      -1.995862      2.945165      2.975900
  H      -0.970778      2.614456      4.412636
  H      -2.603866     -1.195059      3.635738
  H      -4.472718     -0.665293      1.384013
  H      -4.843020     -1.752536      2.722734
  H      -4.787222     -4.244103      0.493293
  H      -5.678291     -2.783195      0.871807
  H      -5.716541     -2.937729     -1.525438
  H      -4.015203     -3.389415     -1.627705
  H      -4.376167     -0.989896     -2.306075
  H      -5.058016     -0.654167     -0.719808
  H      -2.873036     -0.051808     -0.188648
  H      -2.182354     -0.977344     -1.519567
  H      -2.077847     -2.985223     -0.321461
  H      -1.569820     -1.777560      0.861801
  H     -10.603198     -0.239548      9.833575
  H     -10.141938     -1.323549     11.163532
  H     -11.849928     -1.157437     10.704503
  H     -11.384938     -2.238848      8.483241
  H     -10.919342     -3.315934      9.807854
  H      -8.526099     -2.579872      9.565898
  H      -8.996892     -1.509963      8.224934
  H      -8.922975     -5.331102      6.387579
  H      -6.743943     -6.332442      5.782381
  H      -6.037649     -4.713791      6.021877
  H      -7.923426     -6.891139      3.588205
  H      -9.053300     -5.675291      4.144453
  H      -9.194501     -6.119792      1.630666
  H      -7.573671     -5.441896      1.479293
  H      -8.640906     -3.412368      1.206129
  H     -10.163852     -4.002181      1.870971
  H      -9.513319     -3.523130      4.134782
  H      -8.945473     -2.138513      3.213572
  H      -7.181562     -2.874147      4.755691
  H      -6.663780     -3.104406      3.084396
  H      -4.157355      4.430218      6.939201
  H      -2.406510      4.193325      6.757521
  H      -3.205297      3.776771      8.288785
  H      -4.501335      1.943610      7.101457
  H      -3.694434      2.357202      5.583187
  H      -2.278721      1.349698      8.118146
  H      -1.471826      1.769365      6.590800
  H      -4.845904     -2.864483      5.931963
  H      -0.232639     -2.722090      5.966526
  H      -1.033682     -3.185387      4.452375
  H      -3.010036     -3.437953      7.605561
  H      -2.512739     -5.082198      7.990303
  H      -0.966017     -2.482242      8.435280
  H      -1.378102     -3.745627      9.591332
  H       0.831067     -4.419959      9.272355
  H       0.979021     -3.536975      7.756714
  H      -0.441097     -6.237046      8.070636
  H       1.174216     -6.010757      7.396858
  H      -0.651361     -6.219348      5.651753
  H       0.349276     -4.792101      5.487453
  N      -4.585558     -2.662391      4.960713
  H      -5.291686     -2.004374      4.626456
  H      -3.094158     -1.986166      5.469377
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890256994751
  N      -3.034769     -3.681303      2.164059
  C      -2.244946     -4.698742      1.459097
  C      -1.936158     -5.880817      2.359209
  N      -3.136526     -6.287324      3.117041
  C      -4.231045     -6.834518      2.300271
  C      -5.539831     -6.664625      3.048546
  N      -5.682272     -5.280821      3.526771
  Mo     -3.950352     -4.298537      3.844476
  N      -2.789925     -4.909955      5.367821
  C      -3.083381     -6.328239      5.581662
  C      -2.797605     -7.129159      4.296991
  H      -4.142824     -6.471584      5.860531
  H      -2.498277     -6.744949      6.418344
  H      -3.381782     -8.061158      4.268156
  H      -1.734406     -7.402767      4.237535
  H      -6.342918     -6.944236      2.348269
  H      -5.589934     -7.395714      3.882572
  H      -4.271764     -6.256496      1.367492
  H      -4.056334     -7.895970      2.042693
  H      -1.277876     -4.295116      1.113417
  H      -2.773794     -5.043084      0.546638
  H      -1.193217     -5.581092      3.110889
  H      -1.518587     -6.721878      1.773103
  C       1.126631      1.424646      3.054907
  C       0.001607      2.297256      2.500116
  C      -1.239850      2.306919      3.379391
  O      -1.773980      0.973839      3.545445
  C      -2.709392      0.582990      2.624845
  O      -3.185823      1.320725      1.765001
  N      -3.013952     -0.726302      2.814719
  C      -4.029432     -1.408870      2.050120
  C      -3.529030     -2.618043      1.232429
  C      -4.735585     -3.154454      0.394430
  C      -4.710602     -2.756600     -1.086732
  C      -4.302176     -1.294639     -1.261291
  C      -2.887439     -1.035380     -0.692253
  C      -2.417626     -2.138359      0.273943
  C     -10.814627     -1.251440     10.354976
  C     -10.669718     -2.395892      9.352275
  C      -9.262047     -2.463332      8.793288
  O      -9.205118     -3.573709      7.865723
  C      -7.990570     -3.760711      7.265592
  O      -7.006777     -3.055863      7.464257
  N      -8.046836     -4.835956      6.432859
  C      -6.915761     -5.253679      5.630526
  C      -7.023111     -4.952771      4.111165
  C      -8.162419     -5.803711      3.506772
  C      -8.490734     -5.378294      2.074216
  C      -9.066628     -3.941394      2.043326
  C      -8.789334     -3.200453      3.358099
  C      -7.365601     -3.452674      3.857332
  C      -3.295935      3.776524      7.148529
  C      -3.547023      2.359283      6.635890
  C      -2.412399      1.423909      7.008877
  O      -2.724806      0.118504      6.486089
  C      -1.660683     -0.735941      6.346395
  O      -0.525498     -0.482775      6.748253
  N      -2.066032     -1.856412      5.702036
  C      -1.198386     -2.997105      5.538076
  C      -1.684757     -4.330971      6.167249
  C      -2.159383     -4.112035      7.618354
  C      -1.072362     -3.576274      8.565031
  C       0.301083     -4.253149      8.343787
  C       0.162207     -5.545377      7.538700
  C      -0.424839     -5.268537      6.149604
  H       1.438957      1.769096      4.052652
  H       2.007185      1.446205      2.397258
  H       0.802047      0.379488      3.155495
  H      -0.285236      1.963780      1.489755
  H       0.342149      3.341676      2.399412
  H      -2.020745      2.956780      2.961733
  H      -0.994639      2.635855      4.399869
  H      -2.602945     -1.183827      3.627926
  H      -4.467539     -0.669692      1.369135
  H      -4.839610     -1.750717      2.711676
  H      -4.768507     -4.250234      0.483401
  H      -5.668451     -2.794123      0.861723
  H      -5.699566     -2.941955     -1.534947
  H      -3.999548     -3.399900     -1.632951
  H      -4.343720     -1.008004     -2.322784
  H      -5.039712     -0.655999     -0.746957
  H      -2.862602     -0.058972     -0.189439
  H      -2.158707     -0.979524     -1.515935
  H      -2.063716     -2.992254     -0.319365
  H      -1.559456     -1.783525      0.864707
  H     -10.592361     -0.280740      9.887088
  H     -10.127712     -1.377426     11.205226
  H     -11.836965     -1.204800     10.754002
  H     -11.381181     -2.267157      8.521038
  H     -10.911654     -3.356426      9.834505
  H      -8.518953     -2.621834      9.590546
  H      -8.992569     -1.536650      8.263130
  H      -8.927043     -5.336949      6.382313
  H      -6.750838     -6.335392      5.769312
  H      -6.041102     -4.720632      6.022155
  H      -7.931294     -6.875679      3.574368
  H      -9.058032     -5.657951      4.132243
  H      -9.193652     -6.089531      1.615759
  H      -7.568318     -5.419342      1.473251
  H      -8.617837     -3.381214      1.207859
  H     -10.150907     -3.966153      1.854123
  H      -9.514744     -3.508183      4.128645
  H      -8.938558     -2.118432      3.220139
  H      -7.184057     -2.867641      4.767351
  H      -6.658799     -3.087328      3.096875
  H      -4.122568      4.448023      6.878484
  H      -2.371416      4.195182      6.721957
  H      -3.194597      3.794109      8.244469
  H      -4.490506      1.965882      7.046865
  H      -3.654798      2.362915      5.539637
  H      -2.291667      1.357076      8.103548
  H      -1.454036      1.764208      6.589129
  H      -4.845164     -2.862166      5.932366
  H      -0.232353     -2.729288      5.984466
  H      -1.019744     -3.194948      4.463993
  H      -3.020832     -3.428753      7.604550
  H      -2.538302     -5.076607      7.993100
  H      -0.969752     -2.489011      8.438165
  H      -1.409052     -3.736969      9.600959
  H       0.790009     -4.453695      9.308781
  H       0.971446     -3.569764      7.796775
  H      -0.485640     -6.252607      8.085144
  H       1.139264     -6.042254      7.430373
  H      -0.660084     -6.220722      5.657604
  H       0.349947     -4.797342      5.521303
  N      -4.581188     -2.659227      4.962578
  H      -5.284561     -1.999553      4.625910
  H      -3.089575     -1.985392      5.455551
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890278325850
  N      -3.036038     -3.680756      2.166044
  C      -2.244568     -4.695689      1.459382
  C      -1.933126     -5.878110      2.358447
  N      -3.132307     -6.287413      3.116699
  C      -4.226197     -6.835901      2.299719
  C      -5.535333     -6.669026      3.048280
  N      -5.679834     -5.285905      3.528121
  Mo     -3.949208     -4.301237      3.846228
  N      -2.787950     -4.912477      5.368926
  C      -3.078111     -6.331553      5.581255
  C      -2.791353     -7.130188      4.295435
  H      -4.137163     -6.477456      5.860372
  H      -2.491603     -6.748191      6.416963
  H      -3.374779     -8.062682      4.265801
  H      -1.727988     -7.402872      4.234873
  H      -6.337898     -6.948898      2.347553
  H      -5.584438     -7.401174      3.881458
  H      -4.268212     -6.256938      1.367518
  H      -4.049620     -7.896721      2.040874
  H      -1.278304     -4.289600      1.114178
  H      -2.772755     -5.039715      0.546485
  H      -1.190350     -5.577790      3.110070
  H      -1.514461     -6.717979      1.771388
  C       1.141067      1.414360      3.024232
  C       0.009778      2.292383      2.491593
  C      -1.219478      2.296854      3.387912
  O      -1.753541      0.963366      3.550558
  C      -2.697716      0.579390      2.636080
  O      -3.180033      1.322681      1.784456
  N      -3.004086     -0.729907      2.822536
  C      -4.026114     -1.407782      2.062520
  C      -3.532424     -2.615372      1.238158
  C      -4.744721     -3.146893      0.405352
  C      -4.728349     -2.740899     -1.074061
  C      -4.317787     -1.278541     -1.241838
  C      -2.897521     -1.027130     -0.683556
  C      -2.424879     -2.135483      0.275562
  C     -10.821343     -1.237255     10.336423
  C     -10.673077     -2.386849      9.340256
  C      -9.265686     -2.452709      8.780457
  O      -9.206291     -3.568014      7.858864
  C      -7.991025     -3.755912      7.260083
  O      -7.008566     -3.048197      7.455516
  N      -8.045242     -4.834934      6.432231
  C      -6.913571     -5.253667      5.631108
  C      -7.021348     -4.957803      4.111185
  C      -8.160422     -5.810661      3.509002
  C      -8.489006     -5.389539      2.075400
  C      -9.065101     -3.952862      2.040473
  C      -8.788028     -3.208255      3.353232
  C      -7.364255     -3.458523      3.853093
  C      -3.308352      3.771178      7.155338
  C      -3.556672      2.353797      6.642108
  C      -2.418341      1.420972      7.010720
  O      -2.729982      0.115152      6.488737
  C      -1.664794     -0.737502      6.347101
  O      -0.529603     -0.483705      6.748078
  N      -2.069241     -1.858298      5.702638
  C      -1.200120     -2.997553      5.537085
  C      -1.683188     -4.331720      6.167171
  C      -2.157916     -4.112558      7.618240
  C      -1.072007     -3.574493      8.564723
  C       0.303086     -4.247547      8.342705
  C       0.167321     -5.540495      7.538364
  C      -0.421631     -5.266705      6.149224
  H       1.468945      1.751896      4.019349
  H       2.011783      1.438204      2.353722
  H       0.815704      0.369245      3.123068
  H      -0.291535      1.966393      1.482985
  H       0.350048      3.337118      2.393592
  H      -2.004837      2.951533      2.986587
  H      -0.959826      2.616282      4.407850
  H      -2.588779     -1.192185      3.631054
  H      -4.467287     -0.665717      1.386796
  H      -4.832236     -1.750583      2.728387
  H      -4.779396     -4.243046      0.489138
  H      -5.673908     -2.786934      0.880181
  H      -5.720424     -2.921691     -1.517112
  H      -4.022015     -3.382358     -1.628304
  H      -4.368578     -0.983530     -2.300584
  H      -5.049125     -0.642698     -0.715379
  H      -2.864921     -0.052451     -0.177883
  H      -2.175281     -0.972276     -1.512969
  H      -2.076730     -2.988028     -0.323038
  H      -1.562455     -1.785099      0.862799
  H     -10.603267     -0.268246      9.862899
  H     -10.133082     -1.355827     11.186721
  H     -11.843494     -1.192309     10.736253
  H     -11.385744     -2.265269      8.509026
  H     -10.911242     -3.345490      9.828054
  H      -8.521270     -2.604302      9.577844
  H      -8.999775     -1.528048      8.244873
  H      -8.924466     -5.338045      6.383976
  H      -6.746601     -6.334558      5.773567
  H      -6.040048     -4.717456      6.020896
  H      -7.929280     -6.882338      3.579593
  H      -9.056116     -5.663045      4.133963
  H      -9.192178     -6.102129      1.619447
  H      -7.566965     -5.432537      1.473950
  H      -8.616345     -3.395037      1.203446
  H     -10.149305     -3.978290      1.851260
  H      -9.513311     -3.514131      4.124608
  H      -8.937727     -2.126667      3.212402
  H      -7.183080     -2.871319      4.761833
  H      -6.657534     -3.094674      3.091908
  H      -4.137556      4.440390      6.887358
  H      -2.385953      4.193068      6.727393
  H      -3.204839      3.788057      8.251061
  H      -4.497763      1.957381      7.055602
  H      -3.667897      2.358280      5.546207
  H      -2.293338      1.354577      8.104901
  H      -1.462280      1.763606      6.587605
  H      -4.846306     -2.869413      5.935843
  H      -0.233612     -2.728147      5.981327
  H      -1.023545     -3.195708      4.462682
  H      -3.020614     -3.430917      7.603772
  H      -2.535117     -5.077579      7.993569
  H      -0.972206     -2.486826      8.439114
  H      -1.408042     -3.737426      9.600472
  H       0.793297     -4.446307      9.307451
  H       0.971293     -3.562319      7.795298
  H      -0.478731     -6.248973      8.085311
  H       1.145530     -6.034950      7.429913
  H      -0.655879     -6.220435      5.659678
  H       0.351300     -4.795326      5.519024
  N      -4.583171     -2.664737      4.966016
  H      -5.287785     -2.005450      4.631050
  H      -3.092674     -1.990104      5.463403
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890285844152
  N      -3.035250     -3.680107      2.169318
  C      -2.243888     -4.695347      1.462963
  C      -1.933588     -5.877922      2.362169
  N      -3.133464     -6.286906      3.119237
  C      -4.226875     -6.834578      2.301084
  C      -5.536685     -6.667500      3.048410
  N      -5.681274     -5.284586      3.528884
  Mo     -3.950309     -4.300481      3.848339
  N      -2.789486     -4.911920      5.371095
  C      -3.080432     -6.330925      5.583666
  C      -2.793957     -7.129965      4.298115
  H      -4.139628     -6.476000      5.862559
  H      -2.494287     -6.747661      6.419581
  H      -3.378905     -8.061543      4.268536
  H      -1.731063     -7.404585      4.237857
  H      -6.338758     -6.946523      2.346758
  H      -5.586846     -7.400087      3.881154
  H      -4.267790     -6.255142      1.369106
  H      -4.050529     -7.895326      2.041793
  H      -1.277084     -4.289623      1.118773
  H      -2.771473     -5.038614      0.549420
  H      -1.191414     -5.577928      3.114479
  H      -1.514592     -6.717785      1.775288
  C       1.150209      1.420780      2.990235
  C       0.010671      2.300625      2.478916
  C      -1.207423      2.295577      3.390429
  O      -1.737365      0.960007      3.549403
  C      -2.687277      0.579385      2.639512
  O      -3.173025      1.325403      1.792223
  N      -2.994720     -0.729822      2.824857
  C      -4.019959     -1.405369      2.066902
  C      -3.529700     -2.613796      1.241542
  C      -4.743827     -3.142530      0.409606
  C      -4.725849     -2.737797     -1.070336
  C      -4.312668     -1.276130     -1.238336
  C      -2.891862     -1.027036     -0.680296
  C      -2.421403     -2.136627      0.278549
  C     -10.831803     -1.246272     10.340302
  C     -10.680982     -2.394634      9.343104
  C      -9.274436     -2.454737      8.780561
  O      -9.212544     -3.569495      7.858494
  C      -7.997341     -3.753209      7.258111
  O      -7.016403     -3.043395      7.453831
  N      -8.048643     -4.833209      6.431267
  C      -6.915556     -5.250096      5.631142
  C      -7.023154     -4.956388      4.111076
  C      -8.161755     -5.810613      3.509832
  C      -8.491062     -5.391640      2.075882
  C      -9.067389     -3.955067      2.039178
  C      -8.790869     -3.208936      3.351220
  C      -7.366824     -3.457669      3.851007
  C      -3.312510      3.769063      7.155916
  C      -3.559377      2.351458      6.642700
  C      -2.419176      1.420168      7.009635
  O      -2.729954      0.113866      6.488272
  C      -1.663942     -0.737612      6.346254
  O      -0.528578     -0.482549      6.745376
  N      -2.067847     -1.859165      5.702610
  C      -1.198888     -2.998742      5.538650
  C      -1.683310     -4.332407      6.168392
  C      -2.156822     -4.112921      7.620067
  C      -1.069765     -3.575232      8.565322
  C       0.304568     -4.249466      8.341858
  C       0.166638     -5.542626      7.538213
  C      -0.422626     -5.268453      6.149277
  H       1.491365      1.752033      3.983013
  H       2.011689      1.450341      2.308109
  H       0.827452      0.374552      3.086180
  H      -0.302691      1.982181      1.471604
  H       0.347828      3.346752      2.384990
  H      -1.998469      2.952394      3.004010
  H      -0.935910      2.606845      4.409813
  H      -2.578820     -1.193944      3.632215
  H      -4.461462     -0.662516      1.392295
  H      -4.824712     -1.747293      2.734796
  H      -4.782800     -4.238468      0.494634
  H      -5.671459     -2.778034      0.883974
  H      -5.717928     -2.916837     -1.513978
  H      -4.020221     -3.381115     -1.623229
  H      -4.363550     -0.980805     -2.296980
  H      -5.042831     -0.639432     -0.711300
  H      -2.857814     -0.052514     -0.174456
  H      -2.169454     -0.973596     -1.509579
  H      -2.075529     -2.989807     -0.320452
  H      -1.557852     -1.788353      0.865436
  H     -10.619182     -0.275973      9.866874
  H     -10.140842     -1.362390     11.188775
  H     -11.853122     -1.206174     10.742733
  H     -11.395721     -2.275156      8.513329
  H     -10.914578     -3.354529      9.830716
  H      -8.528025     -2.603543      9.576565
  H      -9.013275     -1.528866      8.244752
  H      -8.926269     -5.339242      6.384255
  H      -6.745690     -6.330346      5.775046
  H      -6.043761     -4.711048      6.020805
  H      -7.930096     -6.882065      3.581668
  H      -9.057355     -5.662657      4.134889
  H      -9.194576     -6.104973      1.621592
  H      -7.569467     -5.435634      1.473809
  H      -8.618284     -3.398000      1.201846
  H     -10.151455     -3.980844      1.849395
  H      -9.515849     -3.514517      4.122994
  H      -8.941406     -2.127606      3.209238
  H      -7.185651     -2.869409      4.759099
  H      -6.660613     -3.094135      3.089185
  H      -4.143224      4.436975      6.889357
  H      -2.391485      4.192659      6.726844
  H      -3.207514      3.785645      8.251501
  H      -4.499240      1.953404      7.057370
  H      -3.672220      2.356284      5.546940
  H      -2.292501      1.354136      8.103661
  H      -1.464319      1.764248      6.584970
  H      -4.848534     -2.869941      5.937186
  H      -0.233118     -2.729562      5.984716
  H      -1.020419     -3.197035      4.464637
  H      -3.019464     -3.431323      7.606339
  H      -2.533921     -5.077910      7.995560
  H      -0.969058     -2.487747      8.439260
  H      -1.404910     -3.737418      9.601475
  H       0.796046     -4.448140      9.305983
  H       0.972632     -3.564899      7.793213
  H      -0.480374     -6.249959      8.085494
  H       1.144081     -6.038557      7.429590
  H      -0.657902     -6.222047      5.660113
  H       0.350394     -4.797879      5.518674
  N      -4.584386     -2.664014      4.967881
  H      -5.288427     -2.004104      4.632999
  H      -3.091001     -1.990539      5.464172
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890293738637
  N      -3.033474     -3.680697      2.174277
  C      -2.242406     -4.696175      1.468022
  C      -1.933463     -5.879027      2.367326
  N      -3.134266     -6.287738      3.122931
  C      -4.227029     -6.834504      2.303232
  C      -5.537790     -6.667037      3.048794
  N      -5.682649     -5.284049      3.529170
  Mo     -3.951260     -4.301241      3.851576
  N      -2.792176     -4.913265      5.375197
  C      -3.083822     -6.332225      5.587464
  C      -2.796634     -7.131152      4.302027
  H      -4.143277     -6.476876      5.865542
  H      -2.498308     -6.749301      6.423645
  H      -3.382784     -8.062032      4.271803
  H      -1.734086     -7.407281      4.242701
  H      -6.339109     -6.945504      2.346071
  H      -5.589352     -7.399579      3.881480
  H      -4.266540     -6.254592      1.371467
  H      -4.051022     -7.895226      2.043630
  H      -1.274978     -4.290903      1.124749
  H      -2.769500     -5.038582      0.553812
  H      -1.192137     -5.579385      3.120601
  H      -1.514055     -6.718900      1.780713
  C       1.162583      1.438623      2.915295
  C       0.004712      2.320145      2.450490
  C      -1.188388      2.293196      3.394249
  O      -1.708647      0.952806      3.545751
  C      -2.670875      0.578452      2.646289
  O      -3.164968      1.329373      1.808238
  N      -2.977700     -0.731412      2.827863
  C      -4.009059     -1.402801      2.074479
  C      -3.524973     -2.612326      1.247111
  C      -4.742089     -3.135955      0.416565
  C      -4.724870     -2.727795     -1.062815
  C      -4.305767     -1.267403     -1.228535
  C      -2.883217     -1.024998     -0.672197
  C      -2.415952     -2.139064      0.283225
  C     -10.837241     -1.263154     10.349310
  C     -10.685289     -2.410947      9.351664
  C      -9.280552     -2.465479      8.784142
  O      -9.217905     -3.579350      7.860975
  C      -8.002842     -3.760631      7.259533
  O      -7.022862     -3.049405      7.455183
  N      -8.053741     -4.837845      6.429158
  C      -6.919614     -5.252532      5.629235
  C      -7.025057     -4.955438      4.110047
  C      -8.163854     -5.806648      3.505077
  C      -8.490236     -5.385241      2.071245
  C      -9.060972     -3.946284      2.034670
  C      -8.788277     -3.203818      3.349475
  C      -7.366082     -3.455568      3.852867
  C      -3.316753      3.769545      7.146116
  C      -3.561029      2.352037      6.631306
  C      -2.424266      1.419495      7.006156
  O      -2.733370      0.113520      6.483171
  C      -1.667684     -0.739786      6.349147
  O      -0.534717     -0.486588      6.756027
  N      -2.069108     -1.860794      5.702559
  C      -1.200030     -3.001251      5.544163
  C      -1.687024     -4.333865      6.173945
  C      -2.163370     -4.112706      7.624561
  C      -1.077350     -3.576429      8.571460
  C       0.294939     -4.257201      8.354331
  C       0.155196     -5.549153      7.549054
  C      -0.426904     -5.270867      6.157934
  H       1.533613      1.758609      3.901053
  H       2.002382      1.480217      2.207257
  H       0.846634      0.389971      3.007415
  H      -0.334452      2.016540      1.446993
  H       0.333482      3.369603      2.364545
  H      -1.992059      2.952935      3.040124
  H      -0.891424      2.588085      4.411413
  H      -2.559660     -1.198732      3.632446
  H      -4.451205     -0.658129      1.402374
  H      -4.811457     -1.742987      2.745910
  H      -4.784498     -4.232000      0.498840
  H      -5.667505     -2.769074      0.893328
  H      -5.718398     -2.901436     -1.505302
  H      -4.022732     -3.373083     -1.617766
  H      -4.357610     -0.969829     -2.286478
  H      -5.032527     -0.629060     -0.698819
  H      -2.845419     -0.051800     -0.163986
  H      -2.161668     -0.972340     -1.502253
  H      -2.075350     -2.992564     -0.318311
  H      -1.549807     -1.795858      0.869177
  H     -10.631462     -0.291821      9.874973
  H     -10.141915     -1.375902     11.194703
  H     -11.856916     -1.227943     10.756388
  H     -11.403568     -2.294464      8.524531
  H     -10.913159     -3.371758      9.840172
  H      -8.530773     -2.612073      9.577391
  H      -9.024675     -1.538207      8.248119
  H      -8.930228     -5.345967      6.382289
  H      -6.749222     -6.332986      5.770938
  H      -6.048675     -4.713877      6.021332
  H      -7.934495     -6.878695      3.575644
  H      -9.060153     -5.657810      4.128917
  H      -9.196357     -6.095558      1.616272
  H      -7.568570     -5.432686      1.469628
  H      -8.605028     -3.389054      1.201150
  H     -10.144006     -3.967244      1.838847
  H      -9.516215     -3.510398      4.118040
  H      -8.937129     -2.121953      3.209665
  H      -7.186754     -2.870244      4.763282
  H      -6.657504     -3.090511      3.094060
  H      -4.145208      4.437870      6.873590
  H      -2.392494      4.192708      6.723657
  H      -3.219388      3.785993      8.242404
  H      -4.504161      1.954951      7.039504
  H      -3.666339      2.356941      5.534812
  H      -2.305006      1.354244      8.101045
  H      -1.466168      1.762475      6.587802
  H      -4.851578     -2.875823      5.941421
  H      -0.235877     -2.731766      5.993621
  H      -1.017408     -3.201643      4.471254
  H      -3.024856     -3.429779      7.608593
  H      -2.542986     -5.076877      7.999658
  H      -0.971662     -2.489822      8.442086
  H      -1.416555     -3.733615      9.607039
  H       0.781034     -4.458799      9.320577
  H       0.968783     -3.575442      7.809195
  H      -0.497300     -6.254365      8.092425
  H       1.131022     -6.049064      7.444286
  H      -0.660481     -6.222833      5.664860
  H       0.349698     -4.799275      5.532658
  N      -4.586822     -2.666536      4.972994
  H      -5.291193     -2.006197      4.639562
  H      -3.092643     -1.993251      5.463844
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890299029585
  N      -3.029836     -3.683810      2.177411
  C      -2.239972     -4.700357      1.471314
  C      -1.933165     -5.883729      2.370592
  N      -3.135093     -6.291039      3.125212
  C      -4.228032     -6.836039      2.304588
  C      -5.539054     -6.666897      3.049203
  N      -5.682674     -5.283699      3.529287
  Mo     -3.950036     -4.303622      3.853722
  N      -2.792932     -4.917873      5.377871
  C      -3.086859     -6.336425      5.589653
  C      -2.799635     -7.135349      4.304226
  H      -4.146709     -6.479838      5.866850
  H      -2.502557     -6.754547      6.426167
  H      -3.387279     -8.065269      4.273226
  H      -1.737513     -7.413197      4.245630
  H      -6.340161     -6.944527      2.345904
  H      -5.592102     -7.399262      3.881972
  H      -4.266072     -6.255884      1.372927
  H      -4.053384     -7.896940      2.044779
  H      -1.271927     -4.296321      1.128492
  H      -2.767150     -5.041808      0.556841
  H      -1.192147     -5.585058      3.124537
  H      -1.514293     -6.724003      1.784177
  C       1.154600      1.480984      2.877176
  C      -0.018981      2.354480      2.437387
  C      -1.199626      2.303737      3.395703
  O      -1.703949      0.956475      3.540835
  C      -2.669390      0.579450      2.645926
  O      -3.171887      1.330132      1.812648
  N      -2.969668     -0.732157      2.826303
  C      -4.003081     -1.404853      2.076923
  C      -3.520555     -2.615151      1.249932
  C      -4.738499     -3.138181      0.420254
  C      -4.721587     -2.730980     -1.059446
  C      -4.301636     -1.270923     -1.226689
  C      -2.879544     -1.028051     -0.669226
  C      -2.412005     -2.142915      0.285109
  C     -10.831392     -1.264616     10.357497
  C     -10.681719     -2.411053      9.357964
  C      -9.278670     -2.464158      8.786161
  O      -9.218623     -3.576310      7.860746
  C      -8.004446     -3.758243      7.257684
  O      -7.022506     -3.050294      7.455594
  N      -8.057848     -4.833594      6.425158
  C      -6.923436     -5.250922      5.626864
  C      -7.025672     -4.953166      4.107588
  C      -8.164474     -5.802473      3.500184
  C      -8.486779     -5.381646      2.065293
  C      -9.052273     -3.940624      2.025410
  C      -8.784006     -3.198949      3.341510
  C      -7.364009     -3.452697      3.850091
  C      -3.307939      3.765301      7.142445
  C      -3.552849      2.348797      6.625387
  C      -2.420399      1.413288      7.005829
  O      -2.729279      0.108518      6.479736
  C      -1.664861     -0.747244      6.352074
  O      -0.534119     -0.497531      6.767142
  N      -2.064848     -1.866783      5.701581
  C      -1.197297     -3.009274      5.549126
  C      -1.688867     -4.340110      6.179050
  C      -2.168246     -4.116791      7.628387
  C      -1.082819     -3.583641      8.577665
  C       0.286751     -4.272097      8.366943
  C       0.144160     -5.562703      7.560021
  C      -0.430484     -5.279769      6.166770
  H       1.537066      1.795625      3.860296
  H       1.983476      1.537827      2.157418
  H       0.850575      0.428308      2.963573
  H      -0.367532      2.058518      1.434941
  H       0.296989      3.408475      2.359274
  H      -2.014488      2.958555      3.058283
  H      -0.893465      2.591177      4.412222
  H      -2.548393     -1.198899      3.629441
  H      -4.447279     -0.661070      1.405228
  H      -4.803555     -1.744637      2.750979
  H      -4.781886     -4.234133      0.503183
  H      -5.663353     -2.770222      0.897351
  H      -5.715347     -2.904253     -1.501530
  H      -4.019930     -3.377251     -1.613894
  H      -4.352302     -0.975203     -2.285213
  H      -5.028871     -0.631727     -0.698714
  H      -2.842881     -0.055354     -0.159792
  H      -2.157587     -0.973632     -1.498778
  H      -2.072850     -2.996509     -0.317114
  H      -1.544981     -1.800245      0.870048
  H     -10.627924     -0.292531      9.883724
  H     -10.133320     -1.377775     11.200556
  H     -11.849772     -1.230813     10.767869
  H     -11.402541     -2.293900      8.533111
  H     -10.907650     -3.372625      9.845926
  H      -8.526494     -2.611926      9.576858
  H      -9.024671     -1.535891      8.250920
  H      -8.934960     -5.340565      6.378366
  H      -6.755864     -6.331803      5.768610
  H      -6.051909     -4.714326      6.020520
  H      -7.937157     -6.874904      3.571772
  H      -9.061953     -5.651615      4.121850
  H      -9.194879     -6.090098      1.610482
  H      -7.564522     -5.433579      1.464954
  H      -8.589623     -3.384978      1.194468
  H     -10.134312     -3.957660      1.823510
  H      -9.515335     -3.504902      4.107155
  H      -8.930952     -2.116874      3.201432
  H      -7.187433     -2.868222      4.761589
  H      -6.652237     -3.088100      3.094084
  H      -4.133653      4.435501      6.866238
  H      -2.380676      4.186894      6.725018
  H      -3.216114      3.780738      8.239237
  H      -4.499049      1.953510      7.028133
  H      -3.652267      2.354786      5.528331
  H      -2.307526      1.346741      8.101340
  H      -1.459129      1.754588      6.593443
  H      -4.851183     -2.879560      5.944109
  H      -0.234533     -2.740624      6.002109
  H      -1.010806     -3.211936      4.477378
  H      -3.027459     -3.431055      7.609979
  H      -2.552077     -5.079605      8.002726
  H      -0.971080     -2.497974      8.445652
  H      -1.426461     -3.736157      9.612488
  H       0.766966     -4.477031      9.335436
  H       0.967138     -3.593837      7.825628
  H      -0.514061     -6.265331      8.099758
  H       1.118108     -6.067053      7.458987
  H      -0.663441     -6.229806      5.669605
  H       0.350443     -4.807960      5.547010
  N      -4.584744     -2.669482      4.976350
  H      -5.287896     -2.007860      4.642885
  H      -3.088434     -1.998322      5.461819
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890301545341
  N      -3.028677     -3.686019      2.176799
  C      -2.239558     -4.703373      1.471001
  C      -1.933508     -5.886622      2.370675
  N      -3.135740     -6.292828      3.125559
  C      -4.228892     -6.837686      2.305152
  C      -5.539619     -6.667797      3.050027
  N      -5.682615     -5.284366      3.529421
  Mo     -3.949582     -4.304612      3.853284
  N      -2.793386     -4.919236      5.378126
  C      -3.087669     -6.337614      5.590068
  C      -2.800798     -7.137079      4.304782
  H      -4.147535     -6.480786      5.867294
  H      -2.503490     -6.755627      6.426729
  H      -3.389077     -8.066594      4.274055
  H      -1.738876     -7.415665      4.246171
  H      -6.340938     -6.945731      2.347112
  H      -5.592649     -7.399720      3.883189
  H      -4.266834     -6.257907      1.373258
  H      -4.054651     -7.898774      2.045795
  H      -1.271295     -4.300090      1.127824
  H      -2.767231     -5.044846      0.556777
  H      -1.192196     -5.588098      3.124417
  H      -1.515271     -6.727470      1.784658
  C       1.144402      1.495759      2.872856
  C      -0.033181      2.366277      2.437579
  C      -1.212158      2.307945      3.397485
  O      -1.711201      0.958438      3.541284
  C      -2.674810      0.578948      2.645350
  O      -3.177243      1.328098      1.810624
  N      -2.972519     -0.733261      2.825333
  C      -4.003506     -1.407500      2.074106
  C      -3.518575     -2.617709      1.248484
  C      -4.734721     -3.141968      0.416795
  C      -4.714855     -2.736764     -1.063173
  C      -4.296764     -1.276254     -1.230856
  C      -2.876147     -1.031074     -0.670560
  C      -2.408945     -2.144753      0.285258
  C     -10.825723     -1.254364     10.354051
  C     -10.677830     -2.402230      9.355880
  C      -9.275025     -2.457833      8.783747
  O      -9.216576     -3.571077      7.859517
  C      -8.002323     -3.756311      7.257684
  O      -7.019229     -3.049985      7.455334
  N      -8.057893     -4.831401      6.424955
  C      -6.924055     -5.251096      5.626985
  C      -7.025576     -4.953102      4.107486
  C      -8.164793     -5.801846      3.500134
  C      -8.487337     -5.381034      2.065245
  C      -9.051125     -3.939335      2.024940
  C      -8.782861     -3.197890      3.341115
  C      -7.363162     -3.452422      3.850112
  C      -3.306663      3.761111      7.154154
  C      -3.550994      2.345871      6.633301
  C      -2.418500      1.409679      7.011723
  O      -2.727045      0.106147      6.482298
  C      -1.663096     -0.750042      6.354690
  O      -0.532575     -0.501382      6.771258
  N      -2.063149     -1.868363      5.701982
  C      -1.196554     -3.011490      5.549049
  C      -1.688782     -4.342156      6.179115
  C      -2.167467     -4.118821      7.628556
  C      -1.081401     -3.586554      8.577645
  C       0.287713     -4.275780      8.366300
  C       0.144088     -5.566203      7.559369
  C      -0.430874     -5.282651      6.166381
  H       1.526739      1.808377      3.856658
  H       1.972196      1.558259      2.152319
  H       0.844552      0.441629      2.955614
  H      -0.381997      2.072415      1.434639
  H       0.278446      3.421791      2.362708
  H      -2.030141      2.960181      3.062617
  H      -0.905667      2.594741      4.414069
  H      -2.552048     -1.199161      3.629372
  H      -4.447079     -0.664439      1.401192
  H      -4.805253     -1.747819      2.746473
  H      -4.778240     -4.237766      0.501475
  H      -5.660796     -2.773592      0.891269
  H      -5.707300     -2.912255     -1.507412
  H      -4.010905     -3.382524     -1.615377
  H      -4.345524     -0.981349     -2.289684
  H      -5.026095     -0.637802     -0.704816
  H      -2.841632     -0.057971     -0.161737
  H      -2.152710     -0.976018     -1.498824
  H      -2.067925     -2.998304     -0.315983
  H      -1.543172     -1.800734      0.871214
  H     -10.621384     -0.283156      9.878877
  H     -10.127424     -1.367127     11.196970
  H     -11.843894     -1.218817     10.764839
  H     -11.398738     -2.285229      8.531101
  H     -10.904807     -3.362882      9.845093
  H      -8.522733     -2.605678      9.574338
  H      -9.019974     -1.530506      8.247338
  H      -8.935932     -5.336765      6.378181
  H      -6.758882     -6.332348      5.768708
  H      -6.051388     -4.716414      6.020805
  H      -7.937687     -6.874344      3.571530
  H      -9.062158     -5.650865      4.121904
  H      -9.196609     -6.088872      1.611254
  H      -7.565668     -5.434557      1.464194
  H      -8.587382     -3.384244      1.194263
  H     -10.133045     -3.955161      1.822408
  H      -9.514537     -3.503524      4.106540
  H      -8.929193     -2.115724      3.201047
  H      -7.186699     -2.868109      4.761715
  H      -6.650913     -3.088171      3.094446
  H      -4.132223      4.431902      6.878934
  H      -2.379081      4.183868      6.738537
  H      -3.215728      3.773881      8.251049
  H      -4.497262      1.949264      7.034660
  H      -3.649954      2.354476      5.536254
  H      -2.305727      1.340429      8.107053
  H      -1.457110      1.752052      6.600377
  H      -4.850939     -2.879261      5.942704
  H      -0.233427     -2.743482      6.001644
  H      -1.010840     -3.214084      4.477186
  H      -3.026162     -3.432344      7.610435
  H      -2.551998     -5.081371      8.002834
  H      -0.969118     -2.500941      8.445731
  H      -1.424762     -3.739030      9.612563
  H       0.768202     -4.481058      9.334598
  H       0.968230     -3.597934      7.824721
  H      -0.514188     -6.268576      8.099342
  H       1.117746     -6.071033      7.457805
  H      -0.664227     -6.232402      5.668835
  H       0.350216     -4.810957      5.546667
  N      -4.584267     -2.669692      4.974886
  H      -5.286957     -2.007592      4.641401
  H      -3.087090     -1.999170      5.460637
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890303323772
  N      -3.027605     -3.687777      2.176718
  C      -2.239478     -4.705719      1.470662
  C      -1.934007     -5.889074      2.370382
  N      -3.136472     -6.294455      3.125480
  C      -4.229763     -6.839262      2.305176
  C      -5.540278     -6.668795      3.050248
  N      -5.682828     -5.285081      3.528786
  Mo     -3.949526     -4.305863      3.852883
  N      -2.794390     -4.920938      5.378436
  C      -3.089000     -6.339229      5.590072
  C      -2.801864     -7.138801      4.304812
  H      -4.149028     -6.482350      5.866830
  H      -2.505313     -6.757354      6.427005
  H      -3.390221     -8.068224      4.273970
  H      -1.739946     -7.417445      4.246387
  H      -6.341755     -6.947238      2.347735
  H      -5.593166     -7.400237      3.883847
  H      -4.267661     -6.259743      1.373123
  H      -4.055716     -7.900466      2.046165
  H      -1.271124     -4.303118      1.127037
  H      -2.767813     -5.046979      0.556758
  H      -1.192372     -5.590872      3.123954
  H      -1.516419     -6.730317      1.784505
  C       1.142961      1.506693      2.859556
  C      -0.039166      2.376437      2.435040
  C      -1.213068      2.309645      3.400537
  O      -1.707257      0.958009      3.541676
  C      -2.671786      0.578300      2.646763
  O      -3.176383      1.327854      1.813661
  N      -2.967833     -0.734446      2.825649
  C      -3.999706     -1.408110      2.074937
  C      -3.516257     -2.618517      1.248905
  C      -4.732836     -3.141104      0.416761
  C      -4.712948     -2.735154     -1.062836
  C      -4.293600     -1.274953     -1.229608
  C      -2.872490     -1.031848     -0.669639
  C      -2.406209     -2.146191      0.285815
  C     -10.818516     -1.250679     10.356941
  C     -10.672698     -2.398681      9.358617
  C      -9.271149     -2.454143      8.783373
  O      -9.214523     -3.567346      7.858989
  C      -8.000617     -3.754370      7.257023
  O      -7.016476     -3.049578      7.454755
  N      -8.058002     -4.829114      6.423936
  C      -6.924651     -5.250894      5.626359
  C      -7.025772     -4.953272      4.106550
  C      -8.165178     -5.802099      3.499732
  C      -8.487633     -5.382623      2.064388
  C      -9.049397     -3.940155      2.022168
  C      -8.782332     -3.198141      3.338209
  C      -7.363154     -3.452614      3.848708
  C      -3.311376      3.757983      7.155911
  C      -3.554353      2.343111      6.633457
  C      -2.421895      1.407203      7.012453
  O      -2.729051      0.104114      6.481149
  C      -1.665006     -0.752205      6.355686
  O      -0.535469     -0.503716      6.774985
  N      -2.063729     -1.870034      5.701327
  C      -1.197259     -3.013488      5.549968
  C      -1.690301     -4.343890      6.180217
  C      -2.169991     -4.120196      7.629194
  C      -1.084590     -3.588461      8.579407
  C       0.284632     -4.277670      8.368991
  C       0.141592     -5.568138      7.562025
  C      -0.432565     -5.284690      6.168703
  H       1.528747      1.814316      3.843568
  H       1.967315      1.575954      2.135690
  H       0.846430      0.451212      2.936883
  H      -0.392097      2.087439      1.432165
  H       0.269064      3.433281      2.364916
  H      -2.034810      2.960550      3.072340
  H      -0.902493      2.593418      4.416738
  H      -2.546508     -1.200682      3.629083
  H      -4.443130     -0.664644      1.402400
  H      -4.801439     -1.747881      2.747584
  H      -4.777090     -4.236913      0.501025
  H      -5.658725     -2.772593      0.891536
  H      -5.705604     -2.909743     -1.506984
  H      -4.009667     -3.381041     -1.615780
  H      -4.342254     -0.979056     -2.288168
  H      -5.022101     -0.636155     -0.702838
  H      -2.836243     -0.058812     -0.160804
  H      -2.149430     -0.977531     -1.498309
  H      -2.065933     -2.999881     -0.315696
  H      -1.540061     -1.803010      0.871703
  H     -10.615524     -0.279547      9.881056
  H     -10.118243     -1.363038     11.198257
  H     -11.835748     -1.215277     10.770069
  H     -11.395477     -2.281930      8.535455
  H     -10.898397     -3.359284      9.848477
  H      -8.517010     -2.601835      9.572210
  H      -9.017466     -1.526794      8.246322
  H      -8.936635     -5.333442      6.377675
  H      -6.761383     -6.332386      5.768474
  H      -6.051086     -4.717558      6.019977
  H      -7.938275     -6.874600      3.572008
  H      -9.062590     -5.650469      4.121255
  H      -9.198113     -6.090144      1.611766
  H      -7.566403     -5.438433      1.462897
  H      -8.583574     -3.386196      1.191900
  H     -10.131011     -3.954680      1.817888
  H      -9.514759     -3.503413      4.103065
  H      -8.928368     -2.116017      3.197490
  H      -7.187642     -2.868060      4.760314
  H      -6.650112     -3.088678      3.093643
  H      -4.136708      4.428732      6.879909
  H      -2.383240      4.181373      6.742122
  H      -3.222244      3.769947      8.252964
  H      -4.500906      1.945598      7.033224
  H      -3.651937      2.352552      5.536298
  H      -2.310513      1.336687      8.107842
  H      -1.460083      1.750408      6.602779
  H      -4.850805     -2.880121      5.942202
  H      -0.234409     -2.745459      6.003119
  H      -1.010935     -3.216678      4.478324
  H      -3.028242     -3.433111      7.610203
  H      -2.555504     -5.082453      8.003190
  H      -0.972188     -2.502797      8.447942
  H      -1.428761     -3.741354      9.613995
  H       0.764421     -4.482885      9.337652
  H       0.965486     -3.599840      7.827848
  H      -0.516774     -6.270617      8.101789
  H       1.115394     -6.072786      7.460932
  H      -0.665667     -6.234469      5.671038
  H       0.349035     -4.813112      5.549484
  N      -4.584533     -2.670844      4.974225
  H      -5.287389     -2.008775      4.641023
  H      -3.087244     -2.000737      5.459169
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890304425678
  N      -3.026415     -3.689518      2.175907
  C      -2.239174     -4.708020      1.469666
  C      -1.934079     -5.891388      2.369502
  N      -3.136627     -6.295957      3.124991
  C      -4.230267     -6.840751      2.305058
  C      -5.540460     -6.669848      3.050676
  N      -5.682467     -5.285879      3.528566
  Mo     -3.948813     -4.307004      3.852087
  N      -2.794347     -4.922492      5.378089
  C      -3.089359     -6.340639      5.589604
  C      -2.802070     -7.140293      4.304437
  H      -4.149531     -6.483591      5.865992
  H      -2.506072     -6.758838      6.426763
  H      -3.390393     -8.069719      4.273649
  H      -1.740119     -7.418844      4.246087
  H      -6.342314     -6.948673      2.348740
  H      -5.592965     -7.400937      3.884614
  H      -4.268408     -6.261343      1.372935
  H      -4.056382     -7.902021      2.046240
  H      -1.270779     -4.306064      1.125501
  H      -2.768206     -5.049189      0.556146
  H      -1.192031     -5.593435      3.122783
  H      -1.517181     -6.733054      1.783760
  C       1.138175      1.514526      2.851196
  C      -0.046859      2.384249      2.434774
  C      -1.217237      2.310957      3.404077
  O      -1.707702      0.957710      3.542935
  C      -2.672289      0.577624      2.648200
  O      -3.178393      1.327444      1.816226
  N      -2.966408     -0.735755      2.825787
  C      -3.997900     -1.409645      2.074625
  C      -3.514283     -2.619729      1.248401
  C      -4.730684     -3.141294      0.415333
  C      -4.710168     -2.734613     -1.063932
  C      -4.290622     -1.274344     -1.229336
  C      -2.869390     -1.032354     -0.669171
  C      -2.403664     -2.147136      0.286029
  C     -10.813071     -1.241476     10.355444
  C     -10.668157     -2.391193      9.358959
  C      -9.268081     -2.445457      8.780021
  O      -9.212123     -3.560150      7.857397
  C      -7.998500     -3.748475      7.255238
  O      -7.014058     -3.043732      7.451580
  N      -8.056579     -4.824474      6.423792
  C      -6.923638     -5.248368      5.626807
  C      -7.025135     -4.953155      4.106408
  C      -8.165043     -5.803025      3.501960
  C      -8.488819     -5.386799      2.065952
  C      -9.048508     -3.943577      2.020449
  C      -8.781618     -3.199286      3.335186
  C      -7.362540     -3.452908      3.846376
  C      -3.317536      3.752570      7.163873
  C      -3.558713      2.338250      6.639134
  C      -2.424596      1.403423      7.015713
  O      -2.730359      0.100932      6.482188
  C      -1.665852     -0.754832      6.357188
  O      -0.537034     -0.506320      6.778362
  N      -2.063247     -1.871948      5.700884
  C      -1.196762     -3.015461      5.550086
  C      -1.690233     -4.345772      6.180133
  C      -2.170273     -4.122372      7.628987
  C      -1.085189     -3.591444      8.580062
  C       0.284439     -4.279456      8.368842
  C       0.141950     -5.569954      7.561800
  C      -0.432744     -5.286820      6.168665
  H       1.525286      1.816931      3.836293
  H       1.960751      1.589990      2.125938
  H       0.844100      0.457935      2.922468
  H      -0.402614      2.099694      1.431658
  H       0.259202      3.442022      2.369147
  H      -2.041808      2.960766      3.080807
  H      -0.903801      2.592398      4.420060
  H      -2.544720     -1.202004      3.629045
  H      -4.441239     -0.666105      1.402125
  H      -4.799850     -1.749628      2.746869
  H      -4.775500     -4.237119      0.499391
  H      -5.656661     -2.772637      0.889851
  H      -5.702639     -2.909007     -1.508581
  H      -4.006791     -3.380041     -1.617292
  H      -4.339059     -0.977086     -2.287518
  H      -5.018879     -0.635892     -0.701816
  H      -2.832384     -0.059416     -0.160217
  H      -2.146380     -0.978229     -1.497922
  H      -2.063103     -3.000603     -0.315652
  H      -1.537725     -1.804245      0.872397
  H     -10.613086     -0.270962      9.877015
  H     -10.110214     -1.350946     11.194975
  H     -11.829188     -1.206923     10.771372
  H     -11.393399     -2.277191      8.537577
  H     -10.890918     -3.351230      9.851288
  H      -8.511494     -2.590465      9.566985
  H      -9.017450     -1.518628      8.240603
  H      -8.935245     -5.328886      6.379227
  H      -6.761250     -6.329764      5.770637
  H      -6.049523     -4.715124      6.019206
  H      -7.938182     -6.875403      3.576316
  H      -9.062020     -5.650122      4.123791
  H      -9.201024     -6.094538      1.616384
  H      -7.568651     -5.445841      1.463167
  H      -8.581213     -3.391820      1.189541
  H     -10.129962     -3.957002      1.815248
  H      -9.514157     -3.503258      4.100459
  H      -8.927551     -2.117402      3.192529
  H      -7.187225     -2.866920      4.757096
  H      -6.649319     -3.090119      3.090878
  H      -4.143748      4.422750      6.889123
  H      -2.390004      4.177759      6.750593
  H      -3.228231      3.762874      8.260917
  H      -4.504381      1.938582      7.038853
  H      -3.657059      2.349311      5.542049
  H      -2.312303      1.330934      8.110874
  H      -1.463550      1.748702      6.605951
  H      -4.850359     -2.880287      5.940921
  H      -0.234015     -2.747547      6.003492
  H      -1.010301     -3.218738      4.478488
  H      -3.028202     -3.434870      7.609906
  H      -2.556395     -5.084583      8.002466
  H      -0.973477     -2.505513      8.450194
  H      -1.429320     -3.746170      9.614387
  H       0.764837     -4.484361      9.337255
  H       0.964428     -3.600982      7.827395
  H      -0.515663     -6.272941      8.101878
  H       1.116029     -6.073971      7.460266
  H      -0.666167     -6.236709      5.671362
  H       0.348679     -4.815558      5.548985
  N      -4.584079     -2.671668      4.972786
  H      -5.286606     -2.009354      4.639415
  H      -3.086701     -2.002510      5.458606
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890305996288
  N      -3.025496     -3.690920      2.174387
  C      -2.238613     -4.709981      1.468583
  C      -1.934385     -5.893242      2.368839
  N      -3.137311     -6.296913      3.124229
  C      -4.231046     -6.841638      2.304309
  C      -5.541198     -6.670314      3.049976
  N      -5.682899     -5.286133      3.527357
  Mo     -3.948945     -4.307525      3.850386
  N      -2.795692     -4.923048      5.377302
  C      -3.091129     -6.341079      5.588877
  C      -2.803246     -7.140991      4.304057
  H      -4.151500     -6.483754      5.864639
  H      -2.508443     -6.759273      6.426459
  H      -3.391404     -8.070523      4.273212
  H      -1.741215     -7.419324      4.246273
  H      -6.343252     -6.949361      2.348346
  H      -5.593586     -7.401124      3.884169
  H      -4.269089     -6.262271      1.372146
  H      -4.057279     -7.902957      2.045660
  H      -1.269927     -4.308653      1.124568
  H      -2.767608     -5.051102      0.555039
  H      -1.192341     -5.595452      3.122179
  H      -1.517831     -6.735355      1.783492
  C       1.134728      1.519304      2.847195
  C      -0.051665      2.389176      2.435042
  C      -1.220351      2.312165      3.406136
  O      -1.708588      0.957975      3.543566
  C      -2.672469      0.577446      2.648277
  O      -3.179495      1.327473      1.817061
  N      -2.965036     -0.736497      2.824684
  C      -3.995904     -1.410618      2.072758
  C      -3.511828     -2.620635      1.246808
  C      -4.727732     -3.140936      0.412208
  C      -4.705105     -2.733991     -1.066932
  C      -4.284536     -1.273894     -1.231296
  C      -2.863741     -1.033072     -0.669516
  C      -2.399748     -2.148364      0.285930
  C     -10.806606     -1.237387     10.357452
  C     -10.662339     -2.388677      9.362695
  C      -9.264229     -2.440366      8.778792
  O      -9.208746     -3.556474      7.857859
  C      -7.995866     -3.744703      7.254146
  O      -7.011630     -3.038976      7.448070
  N      -8.054310     -4.821953      6.424341
  C      -6.922104     -5.246610      5.626801
  C      -7.025096     -4.953179      4.106117
  C      -8.165436     -5.804386      3.504321
  C      -8.492117     -5.390820      2.068209
  C      -9.050350     -3.947055      2.020648
  C      -8.782953     -3.201097      3.334280
  C      -7.363399     -3.453385      3.844764
  C      -3.320432      3.749743      7.170401
  C      -3.561179      2.336298      6.643146
  C      -2.426409      1.401344      7.017465
  O      -2.731782      0.099804      6.481440
  C      -1.667349     -0.756228      6.357414
  O      -0.539150     -0.508297      6.780486
  N      -2.063926     -1.872621      5.699453
  C      -1.197668     -3.016437      5.549608
  C      -1.691819     -4.346391      6.179761
  C      -2.172880     -4.122477      7.628205
  C      -1.088419     -3.591943      8.580257
  C       0.281545     -4.279218      8.369291
  C       0.139616     -5.570137      7.562786
  C      -0.434629     -5.287758      6.169332
  H       1.521532      1.818001      3.833544
  H       1.956958      1.599056      2.122028
  H       0.842130      0.462000      2.913881
  H      -0.408703      2.107451      1.431620
  H       0.253376      3.447439      2.372435
  H      -2.046538      2.961225      3.085464
  H      -0.905586      2.592273      4.422059
  H      -2.543412     -1.202649      3.628032
  H      -4.438612     -0.667064      1.399862
  H      -4.798473     -1.750510      2.744300
  H      -4.773827     -4.236723      0.496253
  H      -5.653851     -2.771260      0.885639
  H      -5.697096     -2.907742     -1.512890
  H      -4.001450     -3.379593     -1.619713
  H      -4.331573     -0.976000     -2.289356
  H      -5.012879     -0.635159     -0.704260
  H      -2.826583     -0.060256     -0.160344
  H      -2.139821     -0.979238     -1.497481
  H      -2.058767     -3.001827     -0.315525
  H      -1.534392     -1.806042      0.873504
  H     -10.611001     -0.267288      9.876355
  H     -10.100301     -1.343354     11.194532
  H     -11.821249     -1.204709     10.777107
  H     -11.390895     -2.278159      8.543770
  H     -10.880746     -3.348348      9.857704
  H      -8.504395     -2.582005      9.563210
  H      -9.018034     -1.513797      8.236849
  H      -8.932622     -5.327174      6.382034
  H      -6.759507     -6.327824      5.771732
  H      -6.047675     -4.712846      6.017667
  H      -7.937981     -6.876566      3.579975
  H      -9.061516     -5.651052      4.127352
  H      -9.206248     -6.098801      1.622097
  H      -7.573629     -5.452473      1.463151
  H      -8.582344     -3.396843      1.189102
  H     -10.131773     -3.959654      1.815243
  H      -9.514793     -3.504599      4.100417
  H      -8.929516     -2.119457      3.190419
  H      -7.187741     -2.866348      4.754740
  H      -6.650876     -3.090948      3.088415
  H      -4.146836      4.420228      6.896972
  H      -2.393051      4.175878      6.757775
  H      -3.231007      3.758052      8.267444
  H      -4.506453      1.935395      7.042530
  H      -3.660052      2.349358      5.546117
  H      -2.313603      1.326705      8.112419
  H      -1.465731      1.747988      6.607974
  H      -4.851031     -2.879384      5.938164
  H      -0.235096     -2.748702      6.003465
  H      -1.010765     -3.220122      4.478159
  H      -3.030445     -3.434556      7.608353
  H      -2.559806     -5.084448      8.001476
  H      -0.977042     -2.505866      8.451357
  H      -1.433038     -3.747740      9.614254
  H       0.762036     -4.483431      9.337793
  H       0.961129     -3.600582      7.827489
  H      -0.517945     -6.273032      8.103066
  H       1.113833     -6.073979      7.461735
  H      -0.668223     -6.237887      5.672598
  H       0.347082     -4.817159      5.549532
  N      -4.584607     -2.671615      4.969884
  H      -5.286626     -2.009059      4.635974
  H      -3.087116     -2.003198      5.456540
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890306811064
  N      -3.024108     -3.692947      2.172128
  C      -2.237983     -4.712949      1.466876
  C      -1.934902     -5.896037      2.367694
  N      -3.138180     -6.298308      3.123219
  C      -4.232376     -6.842758      2.303646
  C      -5.542282     -6.670738      3.049663
  N      -5.683362     -5.286210      3.526230
  Mo     -3.948766     -4.308205      3.848124
  N      -2.796753     -4.923771      5.375915
  C      -3.093124     -6.341582      5.587843
  C      -2.804616     -7.141920      4.303568
  H      -4.153728     -6.483588      5.862958
  H      -2.511192     -6.759829      6.425935
  H      -3.392407     -8.071709      4.272762
  H      -1.742440     -7.419786      4.246499
  H      -6.344818     -6.949958      2.348643
  H      -5.594416     -7.401099      3.884266
  H      -4.270469     -6.263336      1.371503
  H      -4.059016     -7.904153      2.045090
  H      -1.268851     -4.312659      1.122915
  H      -2.767093     -5.053954      0.553346
  H      -1.192709     -5.598510      3.120982
  H      -1.518991     -6.738796      1.782809
  C       1.129154      1.525174      2.842755
  C      -0.058755      2.395165      2.435306
  C      -1.225668      2.313928      3.408293
  O      -1.711212      0.958598      3.543974
  C      -2.674253      0.577362      2.648117
  O      -3.182507      1.327461      1.817746
  N      -2.963985     -0.737534      2.822569
  C      -3.993734     -1.412308      2.069641
  C      -3.508390     -2.622109      1.244247
  C      -4.723193     -3.141198      0.407289
  C      -4.697734     -2.733305     -1.071631
  C      -4.275850     -1.273398     -1.234505
  C      -2.855927     -1.033803     -0.669985
  C      -2.394286     -2.149937      0.285634
  C     -10.797500     -1.231213     10.361639
  C     -10.653919     -2.385111      9.369792
  C      -9.259396     -2.431603      8.776937
  O      -9.204382     -3.550054      7.858821
  C      -7.992731     -3.737690      7.252458
  O      -7.008984     -3.030188      7.442562
  N      -8.051497     -4.816831      6.425159
  C      -6.920138     -5.242598      5.627097
  C      -7.024879     -4.952327      4.105915
  C      -8.165940     -5.805344      3.508024
  C      -8.496325     -5.396615      2.071415
  C      -9.050786     -3.951442      2.019290
  C      -8.783604     -3.202576      3.331195
  C      -7.363843     -3.453184      3.841851
  C      -3.327035      3.744682      7.180011
  C      -3.566393      2.332193      6.649564
  C      -2.429756      1.397956      7.020083
  O      -2.733970      0.097503      6.480828
  C      -1.669114     -0.758199      6.357677
  O      -0.541766     -0.510569      6.783119
  N      -2.064285     -1.873755      5.697479
  C      -1.198057     -3.017785      5.549140
  C      -1.693241     -4.347359      6.179117
  C      -2.175747     -4.123096      7.627082
  C      -1.092069     -3.593654      8.580733
  C       0.278195     -4.280253      8.370060
  C       0.136761     -5.571372      7.563756
  C      -0.436504     -5.289230      6.169864
  H       1.515120      1.819251      3.830828
  H       1.951314      1.610400      2.118140
  H       0.838487      0.466985      2.903619
  H      -0.417160      2.116654      1.431507
  H       0.245256      3.453945      2.376137
  H      -2.053714      2.962072      3.090538
  H      -0.909483      2.592498      4.424193
  H      -2.542514     -1.203255      3.626297
  H      -4.435813     -0.668935      1.396153
  H      -4.797045     -1.752385      2.740209
  H      -4.770245     -4.237012      0.490622
  H      -5.649738     -2.770881      0.879359
  H      -5.689087     -2.906040     -1.519399
  H      -3.993666     -3.379028     -1.623736
  H      -4.320573     -0.974909     -2.292497
  H      -5.004608     -0.634244     -0.708588
  H      -2.819268     -0.061294     -0.160152
  H      -2.130446     -0.979816     -1.496561
  H      -2.052514     -3.003212     -0.315600
  H      -1.529947     -1.808339      0.875122
  H     -10.610218     -0.261736      9.875979
  H     -10.084962     -1.330733     11.194212
  H     -11.809435     -1.202365     10.788036
  H     -11.388450     -2.281026      8.555364
  H     -10.864105     -3.344230      9.869433
  H      -8.493745     -2.567073      9.556720
  H      -9.021506     -1.505349      8.230697
  H      -8.928997     -5.323805      6.386643
  H      -6.756969     -6.323456      5.774005
  H      -6.045459     -4.707741      6.015793
  H      -7.938126     -6.877282      3.586369
  H      -9.060812     -5.650517      4.132451
  H      -9.214132     -6.104551      1.631155
  H      -7.580479     -5.463861      1.463007
  H      -8.579913     -3.404448      1.187221
  H     -10.131867     -3.961696      1.812031
  H      -9.515204     -3.504789      4.098086
  H      -8.930613     -2.121318      3.184932
  H      -7.188176     -2.864394      4.750702
  H      -6.651682     -3.091641      3.084690
  H      -4.154534      4.414823      6.909076
  H      -2.400586      4.172954      6.767526
  H      -3.236538      3.750324      8.276985
  H      -4.510551      1.928869      7.049150
  H      -3.666705      2.347834      5.552685
  H      -2.315514      1.320533      8.114694
  H      -1.470133      1.747344      6.610375
  H      -4.851575     -2.877842      5.934536
  H      -0.235948     -2.750187      6.004044
  H      -1.010058     -3.221908      4.477982
  H      -3.032691     -3.434470      7.606414
  H      -2.563960     -5.084811      7.999660
  H      -0.980801     -2.507371      8.453542
  H      -1.437530     -3.751166      9.614202
  H       0.758615     -4.484042      9.338676
  H       0.957510     -3.601411      7.828161
  H      -0.521095     -6.274129      8.103861
  H       1.111026     -6.075279      7.463412
  H      -0.670324     -6.239380      5.673315
  H       0.345794     -4.819282      5.550348
  N      -4.584524     -2.671398      4.966164
  H      -5.285519     -2.008354      4.631112
  H      -3.087415     -2.004476      5.453570
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890308659464
  N      -3.022694     -3.695586      2.168363
  C      -2.237322     -4.716994      1.464363
  C      -1.936130     -5.899741      2.366161
  N      -3.140015     -6.299989      3.121713
  C      -4.234693     -6.844098      2.302513
  C      -5.544352     -6.671081      3.048740
  N      -5.684797     -5.286033      3.524002
  Mo     -3.949398     -4.308667      3.844299
  N      -2.799422     -4.923836      5.373652
  C      -3.096893     -6.341390      5.586349
  C      -2.807441     -7.142656      4.303012
  H      -4.157778     -6.482443      5.860682
  H      -2.515909     -6.759467      6.425204
  H      -3.394770     -8.072765      4.272343
  H      -1.745092     -7.420021      4.247171
  H      -6.347412     -6.950621      2.348438
  H      -5.596272     -7.400685      3.884026
  H      -4.272672     -6.264730      1.370312
  H      -4.061938     -7.905649      2.044208
  H      -1.267399     -4.318195      1.120929
  H      -2.766090     -5.057870      0.550582
  H      -1.193889     -5.602475      3.119493
  H      -1.520945     -6.743410      1.782059
  C       1.123319      1.531608      2.845177
  C      -0.065399      2.400863      2.438513
  C      -1.232842      2.316216      3.410659
  O      -1.715876      0.959793      3.544385
  C      -2.676183      0.577295      2.646227
  O      -3.185151      1.327318      1.816255
  N      -2.962710     -0.738745      2.818207
  C      -3.990732     -1.414196      2.063534
  C      -3.503498     -2.624080      1.239511
  C      -4.716410     -3.141706      0.398939
  C      -4.686087     -2.732998     -1.079795
  C      -4.262009     -1.273527     -1.241050
  C      -2.843672     -1.035401     -0.671873
  C      -2.386084     -2.152585      0.284448
  C     -10.783145     -1.226149     10.370572
  C     -10.640621     -2.383470      9.382546
  C      -9.251647     -2.422108      8.776246
  O      -9.197396     -3.543668      7.861880
  C      -7.987831     -3.729986      7.251004
  O      -7.004953     -3.019654      7.435177
  N      -8.047337     -4.811396      6.426742
  C      -6.917460     -5.237987      5.627068
  C      -7.025323     -4.951367      4.105424
  C      -8.167402     -5.806814      3.512963
  C      -8.503843     -5.404180      2.076109
  C      -9.052940     -3.957003      2.018426
  C      -8.785956     -3.204850      3.328326
  C      -7.365645     -3.453053      3.838510
  C      -3.334567      3.739944      7.190839
  C      -3.572684      2.328886      6.656004
  C      -2.434447      1.394924      7.022367
  O      -2.737490      0.096016      6.478875
  C      -1.672401     -0.759735      6.357442
  O      -0.546222     -0.512903      6.786405
  N      -2.065988     -1.874235      5.694490
  C      -1.199914     -3.018571      5.547848
  C      -1.696413     -4.347630      6.177750
  C      -2.180734     -4.122607      7.625081
  C      -1.098028     -3.594098      8.580474
  C       0.272525     -4.280174      8.370497
  C       0.131506     -5.571793      7.564921
  C      -0.440190     -5.290124      6.170283
  H       1.505955      1.822316      3.835552
  H       1.947154      1.621868      2.123092
  H       0.834885      0.472520      2.900779
  H      -0.422759      2.124106      1.433888
  H       0.237493      3.460125      2.382012
  H      -2.062020      2.963168      3.093405
  H      -0.917674      2.593970      4.427077
  H      -2.542202     -1.203859      3.622770
  H      -4.431413     -0.671103      1.388824
  H      -4.795508     -1.754278      2.732381
  H      -4.764859     -4.237512      0.481305
  H      -5.643741     -2.770259      0.868507
  H      -5.676335     -2.904167     -1.530586
  H      -3.981223     -3.379370     -1.630097
  H      -4.302923     -0.975007     -2.299188
  H      -4.991675     -0.633435     -0.717580
  H      -2.808152     -0.063264     -0.161244
  H      -2.115401     -0.981376     -1.495952
  H      -2.043386     -3.005851     -0.316238
  H      -1.523280     -1.812196      0.876892
  H     -10.608424     -0.257478      9.878654
  H     -10.061334     -1.316396     11.196175
  H     -11.790854     -1.203222     10.807191
  H     -11.383992     -2.288697      8.575024
  H     -10.838469     -3.341852      9.888622
  H      -8.477434     -2.548790      9.548947
  H      -9.026086     -1.496224      8.224088
  H      -8.923598     -5.320876      6.393642
  H      -6.753136     -6.318377      5.776059
  H      -6.042393     -4.701602      6.012706
  H      -7.938730     -6.878389      3.594299
  H      -9.060281     -5.650465      4.139905
  H      -9.227184     -6.111748      1.644360
  H      -7.592268     -5.479212      1.462311
  H      -8.577946     -3.414068      1.186006
  H     -10.133517     -3.963760      1.808471
  H      -9.516927     -3.505909      4.096301
  H      -8.933957     -2.124084      3.179414
  H      -7.189722     -2.862335      4.746081
  H      -6.654397     -3.092125      3.080165
  H      -4.163013      4.410069      6.922806
  H      -2.408925      4.170567      6.779019
  H      -3.243162      3.741960      8.287749
  H      -4.515908      1.923006      7.055190
  H      -3.674115      2.348060      5.559262
  H      -2.319041      1.314059      8.116595
  H      -1.475780      1.747341      6.612962
  H      -4.853730     -2.874567      5.928114
  H      -0.238359     -2.751210      6.004065
  H      -1.010512     -3.223187      4.477042
  H      -3.037032     -3.433248      7.603185
  H      -2.570403     -5.083964      7.997054
  H      -0.986726     -2.507647      8.454861
  H      -1.444592     -3.753133      9.613353
  H       0.752841     -4.483122      9.339337
  H       0.951634     -3.601432      7.828194
  H      -0.527172     -6.273934      8.104816
  H       1.105683     -6.076146      7.465883
  H      -0.674093     -6.240357      5.673964
  H       0.343025     -4.820996      5.551320
  N      -4.585403     -2.670125      4.959699
  H      -5.284814     -2.006406      4.622733
  H      -3.088859     -2.004849      5.448688
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890310786315
  N      -3.021268     -3.698117      2.164820
  C      -2.236848     -4.720983      1.461933
  C      -1.937522     -5.903492      2.364586
  N      -3.141906     -6.301688      3.120362
  C      -4.237252     -6.845276      2.301669
  C      -5.546523     -6.671323      3.048310
  N      -5.686286     -5.285765      3.522220
  Mo     -3.949980     -4.309093      3.840753
  N      -2.802057     -4.923924      5.371575
  C      -3.100479     -6.341298      5.585022
  C      -2.810277     -7.143460      4.302525
  H      -4.161549     -6.481488      5.858846
  H      -2.520177     -6.759162      6.424466
  H      -3.397253     -8.073821      4.272009
  H      -1.747805     -7.420503      4.247785
  H      -6.350186     -6.951193      2.348822
  H      -5.598153     -7.400108      3.884325
  H      -4.275232     -6.265872      1.369467
  H      -4.065280     -7.906984      2.043444
  H      -1.266077     -4.323713      1.118982
  H      -2.765370     -5.061551      0.547858
  H      -1.195058     -5.606562      3.117841
  H      -1.523225     -6.748049      1.781124
  C       1.117971      1.539232      2.845270
  C      -0.072417      2.407062      2.440415
  C      -1.239447      2.318705      3.412759
  O      -1.719801      0.961094      3.544518
  C      -2.678050      0.577476      2.644738
  O      -3.187819      1.327337      1.815122
  N      -2.960765     -0.739821      2.813714
  C      -3.987304     -1.415876      2.057613
  C      -3.498393     -2.625893      1.234858
  C      -4.709374     -3.142211      0.390793
  C      -4.674701     -2.732185     -1.087652
  C      -4.248068     -1.273251     -1.247301
  C      -2.831213     -1.036847     -0.673658
  C      -2.377774     -2.155299      0.283176
  C     -10.768796     -1.222433     10.381691
  C     -10.626965     -2.383389      9.397813
  C      -9.244857     -2.412107      8.775470
  O      -9.191116     -3.536991      7.865138
  C      -7.983820     -3.721658      7.249364
  O      -7.001914     -3.008436      7.427564
  N      -8.044122     -4.805157      6.427929
  C      -6.915425     -5.232720      5.627038
  C      -7.025963     -4.950058      4.104862
  C      -8.168932     -5.807951      3.517776
  C      -8.511127     -5.412383      2.080407
  C      -9.052697     -3.962454      2.015351
  C      -8.787675     -3.206809      3.323410
  C      -7.367400     -3.452574      3.834705
  C      -3.342171      3.735505      7.200934
  C      -3.578803      2.325943      6.661444
  C      -2.439575      1.391976      7.024797
  O      -2.741207      0.094636      6.476954
  C      -1.675934     -0.761224      6.357717
  O      -0.551012     -0.515148      6.790425
  N      -2.067832     -1.874668      5.691900
  C      -1.201869     -3.019297      5.547193
  C      -1.699749     -4.347992      6.176828
  C      -2.185898     -4.122458      7.623532
  C      -1.104159     -3.595264      8.580821
  C       0.266387     -4.281616      8.371946
  C       0.125535     -5.573300      7.566497
  C      -0.444030     -5.291175      6.171042
  H       1.499350      1.827856      3.836762
  H       1.942075      1.633695      2.124032
  H       0.832032      0.479313      2.897560
  H      -0.429663      2.131293      1.435476
  H       0.228779      3.466880      2.385486
  H      -2.069978      2.964606      3.096908
  H      -0.924468      2.595291      4.429550
  H      -2.541197     -1.204451      3.619119
  H      -4.426920     -0.673061      1.381939
  H      -4.793291     -1.756213      2.724944
  H      -4.758632     -4.238069      0.471480
  H      -5.637533     -2.770298      0.858282
  H      -5.664079     -2.901363     -1.541114
  H      -3.969410     -3.379357     -1.636473
  H      -4.285341     -0.974876     -2.305621
  H      -4.978494     -0.632124     -0.726184
  H      -2.796687     -0.065136     -0.162130
  H      -2.100260     -0.982811     -1.495341
  H      -2.034659     -3.008607     -0.317196
  H      -1.516269     -1.816398      0.878329
  H     -10.609780     -0.254611      9.882822
  H     -10.035928     -1.301402     11.198667
  H     -11.771215     -1.207215     10.830651
  H     -11.380748     -2.299808      8.598758
  H     -10.809645     -3.340961      9.911043
  H      -8.460537     -2.528317      9.539494
  H      -9.034346     -1.486576      8.216719
  H      -8.918936     -5.317523      6.400563
  H      -6.750001     -6.312617      5.778352
  H      -6.040111     -4.694743      6.009825
  H      -7.939496     -6.879150      3.602635
  H      -9.059927     -5.649609      4.146915
  H      -9.241251     -6.118955      1.658466
  H      -7.604427     -5.497559      1.460882
  H      -8.570874     -3.424577      1.183560
  H     -10.132222     -3.964238      1.800171
  H      -9.518981     -3.506538      4.091603
  H      -8.936481     -2.126572      3.171415
  H      -7.192187     -2.859938      4.741190
  H      -6.656281     -3.092280      3.075938
  H      -4.171363      4.405612      6.935181
  H      -2.416999      4.168516      6.790527
  H      -3.250695      3.733863      8.297843
  H      -4.521604      1.917729      7.059274
  H      -3.680216      2.348668      5.564773
  H      -2.324001      1.307874      8.118760
  H      -1.481357      1.747151      6.616575
  H      -4.855882     -2.871027      5.922073
  H      -0.241036     -2.752082      6.005027
  H      -1.010646     -3.224374      4.476824
  H      -3.041472     -3.432253      7.600411
  H      -2.577163     -5.083472      7.994670
  H      -0.992240     -2.508722      8.456670
  H      -1.452156     -3.755495      9.613048
  H       0.746047     -4.484375      9.341160
  H       0.945967     -3.603165      7.829908
  H      -0.534550     -6.274766      8.105526
  H       1.099427     -6.078490      7.468932
  H      -0.677748     -6.241189      5.674200
  H       0.340378     -4.822406      5.553330
  N      -4.585974     -2.668738      4.953656
  H      -5.283721     -2.004277      4.614689
  H      -3.090311     -2.005258      5.443742
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890312660920
  N      -3.021806     -3.698653      2.162984
  C      -2.237373     -4.721979      1.460753
  C      -1.938489     -5.904315      2.363738
  N      -3.142894     -6.301981      3.119689
  C      -4.238453     -6.845510      2.301265
  C      -5.547546     -6.671494      3.048136
  N      -5.687313     -5.285830      3.521687
  Mo     -3.950902     -4.308903      3.839153
  N      -2.803283     -4.923047      5.370289
  C      -3.101600     -6.340450      5.584395
  C      -2.811497     -7.143215      4.302225
  H      -4.162579     -6.480478      5.858548
  H      -2.521055     -6.757867      6.423879
  H      -3.398512     -8.073551      4.272056
  H      -1.749061     -7.420445      4.247708
  H      -6.351377     -6.951583      2.348917
  H      -5.598947     -7.400013      3.884398
  H      -4.276545     -6.266149      1.369035
  H      -4.066703     -7.907273      2.043023
  H      -1.266329     -4.325059      1.118183
  H      -2.765489     -5.062561      0.546459
  H      -1.195908     -5.607322      3.116858
  H      -1.524386     -6.749096      1.780466
  C       1.118897      1.536798      2.858822
  C      -0.069552      2.403480      2.445796
  C      -1.241073      2.318344      3.412936
  O      -1.723005      0.961303      3.544868
  C      -2.678736      0.577197      2.642669
  O      -3.187004      1.326777      1.811855
  N      -2.961445     -0.740199      2.811142
  C      -3.987259     -1.416185      2.054092
  C      -3.497553     -2.626423      1.232140
  C      -4.707516     -3.142887      0.386801
  C      -4.671430     -2.732467     -1.091568
  C      -4.244062     -1.273727     -1.250946
  C      -2.827868     -1.037485     -0.675562
  C      -2.375856     -2.156209      0.281629
  C     -10.761219     -1.222364     10.388281
  C     -10.620296     -2.384503      9.405655
  C      -9.241267     -2.409456      8.776362
  O      -9.188309     -3.535399      7.867293
  C      -7.982064     -3.719878      7.249460
  O      -7.000196     -3.006074      7.425471
  N      -8.043433     -4.803680      6.428470
  C      -6.915316     -5.231759      5.626934
  C      -7.026755     -4.949942      4.104649
  C      -8.170032     -5.808368      3.519049
  C      -8.514151     -5.415102      2.081526
  C      -9.051484     -3.963622      2.013481
  C      -8.788373     -3.207432      3.321510
  C      -7.368450     -3.452589      3.833997
  C      -3.346918      3.735678      7.201665
  C      -3.582613      2.326291      6.661278
  C      -2.443121      1.392700      7.024719
  O      -2.743924      0.095391      6.476458
  C      -1.678297     -0.759983      6.357180
  O      -0.553472     -0.513521      6.790006
  N      -2.069889     -1.873632      5.691494
  C      -1.203563     -3.017884      5.546370
  C      -1.701138     -4.346931      6.175683
  C      -2.187241     -4.121718      7.622466
  C      -1.105601     -3.594201      8.579693
  C       0.265086     -4.280269      8.370686
  C       0.124501     -5.571933      7.565215
  C      -0.445057     -5.289709      6.169740
  H       1.496878      1.829271      3.850491
  H       1.945780      1.628049      2.140339
  H       0.832379      0.477215      2.914500
  H      -0.422377      2.124058      1.440269
  H       0.232126      3.462992      2.388095
  H      -2.069536      2.964375      3.092001
  H      -0.930612      2.596582      4.430669
  H      -2.543236     -1.204641      3.617309
  H      -4.426222     -0.673485      1.377868
  H      -4.793976     -1.756687      2.720488
  H      -4.756350     -4.238792      0.466597
  H      -5.636224     -2.771447      0.853534
  H      -5.660498     -2.901015     -1.545923
  H      -3.965927     -3.380022     -1.639660
  H      -4.280077     -0.975901     -2.309471
  H      -4.975022     -0.632308     -0.730950
  H      -2.793994     -0.065900     -0.163778
  H      -2.095844     -0.983396     -1.496271
  H      -2.032768     -3.009604     -0.318656
  H      -1.514722     -1.817800      0.877610
  H     -10.608684     -0.254816      9.886876
  H     -10.023582     -1.297080     11.201346
  H     -11.761206     -1.210258     10.842714
  H     -11.378491     -2.305062      8.610357
  H     -10.796896     -3.341804      9.921519
  H      -8.452721     -2.521881      9.536541
  H      -9.036729     -1.484054      8.215156
  H      -8.917911     -5.316666      6.403070
  H      -6.749897     -6.311590      5.778699
  H      -6.039724     -4.693677      6.008943
  H      -7.940317     -6.879463      3.604811
  H      -9.060391     -5.649401      4.148921
  H      -9.247619     -6.120654      1.663622
  H      -7.609625     -5.505114      1.459592
  H      -8.565208     -3.427732      1.182989
  H     -10.130248     -3.962436      1.794563
  H      -9.520422     -3.507071      4.089053
  H      -8.937371     -2.127313      3.168804
  H      -7.193988     -2.859795      4.740544
  H      -6.656914     -3.092135      3.075702
  H      -4.176609      4.405306      6.936266
  H      -2.422066      4.169676      6.791606
  H      -3.255512      3.733408      8.298581
  H      -4.525396      1.917408      7.058461
  H      -3.683496      2.349577      5.564565
  H      -2.327807      1.308469      8.118706
  H      -1.484963      1.748516      6.616916
  H      -4.857799     -2.868873      5.919038
  H      -0.242871     -2.750508      6.004456
  H      -1.012015     -3.222512      4.475963
  H      -3.043143     -3.431887      7.599355
  H      -2.578082     -5.082918      7.993549
  H      -0.993897     -2.507633      8.455617
  H      -1.453504     -3.754568      9.611939
  H       0.744954     -4.482850      9.339846
  H       0.944471     -3.601655      7.828601
  H      -0.535710     -6.273458      8.104025
  H       1.098444     -6.077040      7.467775
  H      -0.678266     -6.239708      5.672640
  H       0.339260     -4.820424      5.552270
  N      -4.586819     -2.667443      4.950747
  H      -5.284043     -2.002966      4.610695
  H      -3.092237     -2.003917      5.442124
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890313962533
  N      -3.022292     -3.697949      2.163623
  C      -2.237637     -4.721207      1.461486
  C      -1.938755     -5.903698      2.364327
  N      -3.143177     -6.301619      3.120137
  C      -4.238633     -6.845026      2.301539
  C      -5.547745     -6.671257      3.048371
  N      -5.687726     -5.285682      3.522032
  Mo     -3.951475     -4.308504      3.839683
  N      -2.804059     -4.922529      5.370845
  C      -3.101719     -6.340117      5.584936
  C      -2.812027     -7.142953      4.302596
  H      -4.162527     -6.480529      5.859564
  H      -2.520584     -6.757206      6.424145
  H      -3.399692     -8.072865      4.272532
  H      -1.749821     -7.421096      4.247887
  H      -6.351412     -6.951487      2.349034
  H      -5.599162     -7.399773      3.884627
  H      -4.276638     -6.265651      1.369316
  H      -4.066932     -7.906789      2.043151
  H      -1.266545     -4.324094      1.119169
  H      -2.765513     -5.061668      0.546996
  H      -1.196141     -5.606734      3.117443
  H      -1.524592     -6.748345      1.780914
  C       1.122027      1.536967      2.859628
  C      -0.067133      2.402136      2.445494
  C      -1.238605      2.317791      3.412618
  O      -1.721212      0.960946      3.544510
  C      -2.677140      0.577263      2.642353
  O      -3.184504      1.326828      1.810923
  N      -2.960716     -0.739848      2.810962
  C      -3.987002     -1.415353      2.054170
  C      -3.497871     -2.625914      1.232288
  C      -4.707913     -3.142783      0.387455
  C      -4.672755     -2.732240     -1.090887
  C      -4.245120     -1.273604     -1.250575
  C      -2.828598     -1.037580     -0.675939
  C      -2.376473     -2.156317      0.281204
  C     -10.761674     -1.227060     10.392423
  C     -10.620550     -2.388699      9.409246
  C      -9.242650     -2.411250      8.777402
  O      -9.189569     -3.536768      7.867802
  C      -7.983380     -3.721004      7.249809
  O      -7.001429     -3.007507      7.426339
  N      -8.045165     -4.803962      6.427698
  C      -6.916634     -5.232135      5.626626
  C      -7.027470     -4.949904      4.104309
  C      -8.170540     -5.808102      3.518117
  C      -8.514257     -5.415452      2.080294
  C      -9.047912     -3.962607      2.010295
  C      -8.788041     -3.207137      3.319281
  C      -7.369024     -3.452375      3.834174
  C      -3.345299      3.738306      7.197847
  C      -3.581007      2.328907      6.657489
  C      -2.443396      1.394366      7.024291
  O      -2.744277      0.096785      6.476777
  C      -1.678957     -0.758924      6.357872
  O      -0.553975     -0.512469      6.790390
  N      -2.070959     -1.872855      5.692908
  C      -1.204658     -3.017033      5.547251
  C      -1.701966     -4.346446      6.176245
  C      -2.187515     -4.121677      7.623219
  C      -1.105583     -3.593905      8.579845
  C       0.264692     -4.281061      8.371170
  C       0.123709     -5.572260      7.565085
  C      -0.445677     -5.289071      6.169704
  H       1.503191      1.833857      3.848767
  H       1.947017      1.624384      2.138467
  H       0.835143      0.477805      2.921079
  H      -0.420005      2.120145      1.440646
  H       0.233672      3.461706      2.384954
  H      -2.066541      2.964329      3.091379
  H      -0.928346      2.595927      4.430455
  H      -2.543255     -1.204640      3.617328
  H      -4.426213     -0.672596      1.378185
  H      -4.793484     -1.756033      2.720779
  H      -4.755952     -4.238742      0.466767
  H      -5.636679     -2.772199      0.854758
  H      -5.662162     -2.900478     -1.544622
  H      -3.967735     -3.380099     -1.639266
  H      -4.281866     -0.976028     -2.309144
  H      -4.975827     -0.632224     -0.730142
  H      -2.794198     -0.065931     -0.164329
  H      -2.096951     -0.983841     -1.497027
  H      -2.034335     -3.009945     -0.319349
  H      -1.514703     -1.818209      0.876403
  H     -10.612395     -0.259083      9.890873
  H     -10.022007     -1.300290     11.203785
  H     -11.760641     -1.217254     10.849172
  H     -11.380380     -2.310463      8.615409
  H     -10.794534     -3.346394      9.925230
  H      -8.452503     -2.522654      9.536055
  H      -9.040594     -1.485394      8.216019
  H      -8.919588     -5.317035      6.402132
  H      -6.751631     -6.312062      5.778213
  H      -6.041081     -4.694386      6.009237
  H      -7.940816     -6.879207      3.603916
  H      -9.061117     -5.649006      4.147593
  H      -9.249891     -6.119804      1.664110
  H      -7.610612     -5.508809      1.457644
  H      -8.556707     -3.427683      1.182104
  H     -10.125686     -3.958700      1.786740
  H      -9.521645     -3.507304      4.085132
  H      -8.936926     -2.126966      3.166748
  H      -7.196062     -2.860153      4.741389
  H      -6.656327     -3.091457      3.077231
  H      -4.174091      4.408299      6.930531
  H      -2.419387      4.171637      6.789439
  H      -3.256054      3.736477      8.294943
  H      -4.525215      1.921176      7.052487
  H      -3.679072      2.351768      5.560539
  H      -2.330593      1.311168      8.118633
  H      -1.483860      1.748575      6.618295
  H      -4.859202     -2.868251      5.919173
  H      -0.243952     -2.749694      6.005346
  H      -1.013028     -3.221263      4.476780
  H      -3.043714     -3.432157      7.600343
  H      -2.577824     -5.083026      7.994472
  H      -0.993261     -2.507520      8.454721
  H      -1.453424     -3.753008      9.612300
  H       0.744097     -4.484333      9.340430
  H       0.944828     -3.602727      7.829699
  H      -0.536980     -6.273785      8.103310
  H       1.097439     -6.077727      7.467545
  H      -0.678422     -6.238793      5.671789
  H       0.338657     -4.819001      5.552825
  N      -4.587324     -2.666746      4.951102
  H      -5.284565     -2.002329      4.610872
  H      -3.093076     -2.002845      5.443074
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890313988511
  N      -3.022870     -3.697651      2.162541
  C      -2.238010     -4.720935      1.460605
  C      -1.939111     -5.903386      2.363520
  N      -3.143553     -6.301366      3.119255
  C      -4.238909     -6.845011      2.300662
  C      -5.547957     -6.671481      3.047706
  N      -5.688105     -5.285921      3.521308
  Mo     -3.952095     -4.308256      3.838610
  N      -2.804847     -4.922003      5.369933
  C      -3.102045     -6.339662      5.584115
  C      -2.812445     -7.142634      4.301777
  H      -4.162801     -6.480384      5.858838
  H      -2.520685     -6.756418      6.423311
  H      -3.400416     -8.072342      4.271911
  H      -1.750342     -7.421186      4.246975
  H      -6.351665     -6.952108      2.348570
  H      -5.598996     -7.399941      3.884034
  H      -4.277074     -6.265731      1.368392
  H      -4.066995     -7.906760      2.042342
  H      -1.266945     -4.323739      1.118391
  H      -2.765764     -5.061531      0.546114
  H      -1.196482     -5.606361      3.116596
  H      -1.524926     -6.748071      1.780186
  C       1.123886      1.532925      2.869388
  C      -0.063252      2.398299      2.449922
  C      -1.237817      2.316627      3.413472
  O      -1.722288      0.960489      3.545593
  C      -2.676678      0.576975      2.641720
  O      -3.182059      1.326494      1.809024
  N      -2.961710     -0.739763      2.810757
  C      -3.987401     -1.414994      2.052888
  C      -3.497997     -2.625509      1.231082
  C      -4.707728     -3.142150      0.385699
  C      -4.672059     -2.731854     -1.092620
  C      -4.244478     -1.273192     -1.252092
  C      -2.828142     -1.037255     -0.677019
  C      -2.376263     -2.155842      0.280423
  C     -10.757503     -1.226022     10.394767
  C     -10.616843     -2.388071      9.412013
  C      -9.240222     -2.409148      8.777350
  O      -9.187466     -3.535115      7.868294
  C      -7.981644     -3.719463      7.249607
  O      -6.999707     -3.005720      7.425144
  N      -8.043853     -4.802826      6.428030
  C      -6.915677     -5.231535      5.626734
  C      -7.027624     -4.950445      4.104165
  C      -8.170813     -5.809691      3.519779
  C      -8.516501     -5.419117      2.081827
  C      -9.048187     -3.965578      2.009718
  C      -8.789222     -3.209163      3.318268
  C      -7.370099     -3.453240      3.833378
  C      -3.348323      3.738875      7.197682
  C      -3.583297      2.329472      6.657048
  C      -2.445839      1.395143      7.024766
  O      -2.746269      0.097392      6.477414
  C      -1.680697     -0.757850      6.357776
  O      -0.555537     -0.510908      6.789584
  N      -2.072650     -1.871979      5.693238
  C      -1.206081     -3.015820      5.546742
  C      -1.702822     -4.345663      6.175347
  C      -2.188215     -4.121496      7.622417
  C      -1.106425     -3.593217      8.578907
  C       0.264251     -4.279444      8.369821
  C       0.124053     -5.570566      7.563479
  C      -0.446118     -5.287726      6.168348
  H       1.503102      1.832116      3.858571
  H       1.950698      1.617177      2.149926
  H       0.835500      0.474302      2.933157
  H      -0.413200      2.114574      1.444526
  H       0.238473      3.457537      2.388149
  H      -2.064018      2.963613      3.088690
  H      -0.930509      2.595885      4.431900
  H      -2.545462     -1.204640      3.617669
  H      -4.426082     -0.672084      1.376725
  H      -4.794456     -1.755811      2.718713
  H      -4.755976     -4.238092      0.465297
  H      -5.636695     -2.771477      0.852563
  H      -5.661277     -2.900267     -1.546700
  H      -3.966853     -3.379674     -1.640806
  H      -4.280911     -0.975400     -2.310607
  H      -4.975390     -0.632002     -0.731709
  H      -2.793636     -0.065550     -0.165546
  H      -2.096316     -0.983667     -1.497971
  H      -2.033833     -3.009472     -0.319980
  H      -1.514637     -1.817615      0.875770
  H     -10.610907     -0.258153      9.892218
  H     -10.015861     -1.297513     11.204469
  H     -11.755436     -1.217485     10.853791
  H     -11.378437     -2.311353      8.619717
  H     -10.788452     -3.345701      9.928925
  H      -8.448325     -2.518969      9.534389
  H      -9.040624     -1.483376      8.214920
  H      -8.918101     -5.316218      6.403620
  H      -6.750584     -6.311344      5.779068
  H      -6.039907     -4.693472      6.008342
  H      -7.940390     -6.880592      3.606385
  H      -9.060866     -5.650476      4.149941
  H      -9.254001     -6.123308      1.668670
  H      -7.614335     -5.515223      1.457472
  H      -8.554860     -3.431965      1.181937
  H     -10.125573     -3.960423      1.784344
  H      -9.522772     -3.509333      4.084182
  H      -8.938707     -2.129179      3.164976
  H      -7.197347     -2.860365      4.740203
  H      -6.657628     -3.092451      3.076135
  H      -4.177114      4.408662      6.929837
  H      -2.422255      4.172477      6.789929
  H      -3.259861      3.737046      8.294836
  H      -4.527756      1.921532      7.051222
  H      -3.680426      2.352295      5.560012
  H      -2.333740      1.312079      8.119196
  H      -1.486026      1.749176      6.619313
  H      -4.860683     -2.867295      5.917274
  H      -0.245287     -2.748411      6.004600
  H      -1.014742     -3.219512      4.476100
  H      -3.044840     -3.432478      7.599727
  H      -2.577854     -5.083110      7.993696
  H      -0.994849     -2.506737      8.453910
  H      -1.453901     -3.752680      9.611425
  H       0.743946     -4.482594      9.338961
  H       0.943860     -3.600495      7.828441
  H      -0.535789     -6.272799      8.101853
  H       1.098178     -6.075170      7.465446
  H      -0.678586     -6.237630      5.670664
  H       0.337663     -4.817290      5.551033
  N      -4.588222     -2.666100      4.949281
  H      -5.285519     -2.001967      4.608570
  H      -3.094623     -2.001811      5.442999
128
Coordinates from ORCA-job /scratch/magstr/orcajob__5661786-84QT/orca E -6507.890314462038
  N      -3.023471     -3.696670      2.162853
  C      -2.238315     -4.719754      1.460921
  C      -1.939172     -5.902169      2.363824
  N      -3.143651     -6.300567      3.119264
  C      -4.238734     -6.844500      2.300456
  C      -5.547904     -6.671212      3.047433
  N      -5.688243     -5.285726      3.521191
  Mo     -3.952564     -4.307685      3.838807
  N      -2.805159     -4.921330      5.370038
  C      -3.101904     -6.339046      5.584144
  C      -2.812461     -7.141951      4.301704
  H      -4.162607     -6.480158      5.858928
  H      -2.520330     -6.755611      6.423274
  H      -3.400784     -8.071435      4.271982
  H      -1.750466     -7.420894      4.246660
  H      -6.351539     -6.952044      2.348285
  H      -5.598789     -7.399775      3.883682
  H      -4.276903     -6.265291      1.368145
  H      -4.066485     -7.906207      2.042229
  H      -1.267414     -4.322272      1.118663
  H      -2.766059     -5.060584      0.546521
  H      -1.196720     -5.605033      3.117022
  H      -1.524705     -6.746742      1.780525
  C       1.127429      1.528117      2.871277
  C      -0.058390      2.394653      2.450587
  C      -1.233707      2.314810      3.413384
  O      -1.719998      0.959383      3.545679
  C      -2.674668      0.576829      2.641657
  O      -3.178533      1.326635      1.808311
  N      -2.961958     -0.739276      2.811697
  C      -3.987790     -1.413956      2.053512
  C      -3.498853     -2.624568      1.231543
  C      -4.708902     -3.141001      0.386504
  C      -4.673773     -2.731004     -1.091843
  C      -4.246332     -1.272311     -1.251342
  C      -2.829656     -1.036683     -0.677088
  C      -2.377386     -2.155009      0.280491
  C     -10.759454     -1.229910     10.396338
  C     -10.618396     -2.391200      9.412752
  C      -9.241747     -2.411368      8.778136
  O      -9.188546     -3.536717      7.868356
  C      -7.982535     -3.720410      7.249806
  O      -7.000851     -3.006425      7.425790
  N      -8.044238     -4.803516      6.427858
  C      -6.915795     -5.231884      5.626840
  C      -7.027756     -4.950617      4.104234
  C      -8.170856     -5.810023      3.519935
  C      -8.516894     -5.419824      2.081907
  C      -9.047152     -3.965753      2.009103
  C      -8.789480     -3.209638      3.318023
  C      -7.370585     -3.453424      3.833891
  C      -3.347883      3.740990      7.193859
  C      -3.582732      2.331255      6.654082
  C      -2.446254      1.396684      7.024194
  O      -2.746783      0.098480      6.477883
  C      -1.681173     -0.756623      6.357638
  O      -0.555696     -0.509377      6.788440
  N      -2.073422     -1.871057      5.693908
  C      -1.206751     -3.014749      5.546814
  C      -1.703064     -4.344777      6.175272
  C      -2.188175     -4.120921      7.622452
  C      -1.106286     -3.592107      8.578507
  C       0.264559     -4.277954      8.369233
  C       0.124714     -5.569024      7.562711
  C      -0.446165     -5.286529      6.167823
  H       1.507333      1.828346      3.859868
  H       1.954203      1.609601      2.151459
  H       0.837186      0.470098      2.936869
  H      -0.407935      2.110900      1.445061
  H       0.244437      3.453571      2.388592
  H      -2.058865      2.962691      3.087705
  H      -0.926789      2.594153      4.431910
  H      -2.546417     -1.204385      3.618823
  H      -4.426187     -0.670791      1.377438
  H      -4.794967     -1.754508      2.719275
  H      -4.757348     -4.236923      0.466680
  H      -5.637713     -2.770193      0.853587
  H      -5.663131     -2.899643     -1.545534
  H      -3.968790     -3.378728     -1.640422
  H      -4.283292     -0.974041     -2.309696
  H      -4.976896     -0.631262     -0.730297
  H      -2.794401     -0.064821     -0.165965
  H      -2.098337     -0.983558     -1.498535
  H      -2.034920     -3.008745     -0.319746
  H      -1.515562     -1.816515      0.875412
  H     -10.613263     -0.261640      9.894435
  H     -10.017757     -1.301640     11.205963
  H     -11.757373     -1.222068     10.855394
  H     -11.379971     -2.314083      8.620466
  H     -10.789760     -3.349300      9.928903
  H      -8.449807     -2.521357      9.535105
  H      -9.042507     -1.485150      8.216302
  H      -8.918262     -5.317275      6.403342
  H      -6.750433     -6.311656      5.779150
  H      -6.040223     -4.693596      6.008491
  H      -7.940264     -6.880893      3.606563
  H      -9.060934     -5.650962      4.150084
  H      -9.255323     -6.123577      1.669691
  H      -7.615166     -5.517207      1.457133
  H      -8.551865     -3.432459      1.182274
  H     -10.124141     -3.959532      1.781870
  H      -9.523434     -3.510304      4.083368
  H      -8.939170     -2.129658      3.164912
  H      -7.198374     -2.860723      4.740930
  H      -6.657853     -3.092325      3.077010
  H      -4.175994      4.410959      6.924361
  H      -2.421073      4.173794      6.786970
  H      -3.260911      3.740071      8.291130
  H      -4.527953      1.924083      7.047217
  H      -3.678271      2.353147      5.556885
  H      -2.335701      1.314508      8.118855
  H      -1.485650      1.749526      6.619637
  H      -4.861484     -2.867068      5.917344
  H      -0.245801     -2.747329      6.004323
  H      -1.015821     -3.218204      4.476036
  H      -3.045105     -3.432281      7.600044
  H      -2.577232     -5.082687      7.993971
  H      -0.995096     -2.505629      8.453077
  H      -1.453394     -3.751255      9.611190
  H       0.744304     -4.481178      9.338323
  H       0.943984     -3.598704      7.827971
  H      -0.534381     -6.271760      8.101359
  H       1.099104     -6.073024      7.464171
  H      -0.678705     -6.236581      5.670468
  H       0.337152     -4.816050      5.549968
  N      -4.588862     -2.665652      4.949421
  H      -5.286550     -2.001952      4.608653
  H      -3.095371     -2.000920      5.443986
