125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6511.979546176642
  N      -2.767218     -3.905827      2.941557
  C      -2.594855     -5.074379      2.114594
  C      -3.300496     -6.244577      2.793252
  N      -4.607789     -5.814354      3.279955
  C      -5.567038     -5.714496      2.185318
  C      -6.641848     -4.675252      2.498383
  N      -6.018386     -3.501959      3.062241
  Mo     -4.360329     -3.893790      4.096498
  N      -3.972720     -4.951065      5.716301
  C      -4.285244     -6.355132      5.648531
  C      -5.080040     -6.652382      4.370963
  H      -4.903671     -6.677599      6.504689
  H      -3.368104     -6.973715      5.668177
  H      -6.124947     -6.391969      4.551659
  H      -5.022146     -7.723092      4.117530
  H      -7.175692     -4.449912      1.559477
  H      -7.389024     -5.114558      3.186947
  H      -5.021834     -5.364955      1.305971
  H      -6.019135     -6.691741      1.956083
  H      -1.532670     -5.344096      1.998404
  H      -2.996243     -4.916867      1.095264
  H      -2.706965     -6.524079      3.665110
  H      -3.387353     -7.111345      2.120629
  C      -0.698834     -2.908439      1.906750
  C      -2.120165     -2.715159      2.455745
  C      -3.028891     -2.018658      1.414161
  C      -2.745432     -0.523742      1.234756
  C      -3.790998      0.101230      0.358368
  C      -5.053991      0.389094      0.864626
  C      -6.037532      0.927723      0.059508
  C      -5.787475      1.202162     -1.283691
  C      -6.833635      1.778661     -2.142251
  C      -6.530884      2.788492     -3.053480
  C      -7.515400      3.330395     -3.859196
  C      -8.818797      2.869247     -3.772994
  C      -9.131470      1.864457     -2.872185
  C      -8.149047      1.325282     -2.062120
  C      -4.522709      0.915179     -1.791148
  C      -3.543580      0.369961     -0.981948
  C      -7.877631     -2.001579      2.312969
  C      -6.936533     -2.463355      3.438672
  C      -7.772029     -2.844750      4.693154
  C      -6.855373     -3.294599      5.827626
  C      -7.411360     -4.312057      6.766400
  C      -8.072904     -5.457574      6.329379
  C      -8.539989     -6.403031      7.219052
  C      -8.358875     -6.249207      8.593248
  C      -8.854840     -7.253381      9.542019
  C      -8.797175     -8.614057      9.240810
  C      -9.255556     -9.558418     10.140581
  C      -9.786132     -9.162889     11.357747
  C      -9.853761     -7.814342     11.667586
  C      -9.392493     -6.869874     10.770451
  C      -7.693388     -5.107555      9.036874
  C      -7.234136     -4.162855      8.141567
  C      -1.694635     -4.936983      6.675833
  C      -3.175097     -4.543393      6.840932
  C      -3.748205     -4.945520      8.227631
  C      -3.231565     -6.249959      8.851081
  C      -4.019349     -6.545779     10.094612
  C      -3.701708     -5.932017     11.301186
  C      -4.453123     -6.163493     12.436999
  C      -5.543502     -7.030252     12.403302
  C      -6.345589     -7.288767     13.608468
  C      -6.761047     -8.581598     13.919477
  C      -7.511972     -8.827155     15.053989
  C      -7.869363     -7.784294     15.892858
  C      -7.467383     -6.493697     15.590468
  C      -6.708851     -6.248142     14.460612
  C      -5.857515     -7.651331     11.197388
  C      -5.112432     -7.402931     10.061216
  H      -0.101269     -3.487933      2.607619
  H      -0.222880     -1.939946      1.773831
  H      -0.709951     -3.419194      0.946589
  H      -2.037319     -2.043773      3.322210
  H      -4.058565     -2.159714      1.766590
  H      -2.931030     -2.517920      0.447463
  H      -1.759023     -0.384845      0.789385
  H      -2.747865     -0.037213      2.214111
  H      -5.270249      0.184573      1.903885
  H      -7.006298      1.160002      0.478017
  H      -5.519188      3.163531     -3.115245
  H      -7.265806      4.117583     -4.556618
  H      -9.587266      3.291342     -4.404404
  H     -10.145869      1.497614     -2.802582
  H      -8.397285      0.530608     -1.373000
  H      -4.311885      1.102640     -2.834568
  H      -2.570364      0.149336     -1.398688
  H      -8.641003     -2.748497      2.106222
  H      -7.306260     -1.819840      1.404742
  H      -8.375510     -1.079430      2.604454
  H      -6.314497     -1.598826      3.716368
  H      -8.471596     -3.635647      4.421535
  H      -8.366996     -1.981047      4.998888
  H      -6.541254     -2.421525      6.408141
  H      -5.924407     -3.711254      5.338937
  H      -8.238352     -5.616128      5.272584
  H      -9.070777     -7.267246      6.844674
  H      -8.366520     -8.935221      8.303037
  H      -9.194373    -10.609239      9.893619
  H     -10.143085     -9.900719     12.061476
  H     -10.269073     -7.497675     12.613662
  H      -9.463457     -5.820301     11.016382
  H      -7.512267     -4.973390     10.093633
  H      -6.723114     -3.286610      8.517343
  H      -1.358470     -4.588306      5.699239
  H      -1.087093     -4.473961      7.450053
  H      -1.559774     -6.014105      6.725123
  H      -3.206785     -3.443678      6.811991
  H      -3.531812     -4.139127      8.932758
  H      -4.835430     -5.005958      8.131151
  H      -2.175174     -6.140558      9.102297
  H      -3.336202     -7.076258      8.148263
  H      -2.850245     -5.267247     11.350929
  H      -4.179510     -5.687191     13.368113
  H      -6.475914     -9.400058     13.274040
  H      -7.820387     -9.836986     15.285337
  H      -8.458911     -7.976326     16.777798
  H      -7.747431     -5.674853     16.238268
  H      -6.409170     -5.237174     14.223186
  H      -6.709059     -8.313477     11.147067
  H      -5.384200     -7.884663      9.132248
  N      -4.128118     -1.959276      4.957098
  N      -3.991626     -0.822181      5.462953
  H      -3.284092     -0.271281      4.964375
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.007408516880
  N      -2.766810     -3.912651      2.939979
  C      -2.578414     -5.095246      2.112345
  C      -3.271857     -6.268967      2.789474
  N      -4.602235     -5.836479      3.272377
  C      -5.571219     -5.742322      2.158263
  C      -6.649219     -4.714687      2.476188
  N      -6.024644     -3.531280      3.053595
  Mo     -4.361436     -3.894443      4.096315
  N      -3.973130     -4.965459      5.711800
  C      -4.290980     -6.381128      5.651374
  C      -5.087170     -6.681551      4.379593
  H      -4.905404     -6.700699      6.511998
  H      -3.371244     -6.996900      5.674703
  H      -6.139095     -6.422175      4.556049
  H      -5.029276     -7.752334      4.124479
  H      -7.182819     -4.486746      1.537693
  H      -7.399205     -5.156652      3.160638
  H      -5.021724     -5.391566      1.276439
  H      -6.013884     -6.724433      1.927849
  H      -1.512512     -5.353051      1.998925
  H      -2.977286     -4.943400      1.089888
  H      -2.678770     -6.548387      3.668028
  H      -3.353664     -7.139877      2.119918
  C      -0.697300     -2.896689      1.926934
  C      -2.125547     -2.695436      2.450946
  C      -3.023472     -1.995655      1.398247
  C      -2.742355     -0.497314      1.225480
  C      -3.782210      0.136704      0.338992
  C      -5.059630      0.418102      0.835668
  C      -6.041985      0.965296      0.019907
  C      -5.778448      1.254944     -1.326339
  C      -6.821572      1.840836     -2.194371
  C      -6.508446      2.860552     -3.104089
  C      -7.491282      3.412802     -3.919675
  C      -8.804742      2.952829     -3.845075
  C      -9.128640      1.938374     -2.946103
  C      -8.147197      1.388937     -2.126843
  C      -4.499379      0.972892     -1.823810
  C      -3.520602      0.420231     -1.003781
  C      -7.872523     -2.027204      2.281009
  C      -6.955274     -2.477418      3.429130
  C      -7.801830     -2.853079      4.680345
  C      -6.907611     -3.290825      5.839881
  C      -7.466757     -4.307441      6.786980
  C      -8.117950     -5.467317      6.348861
  C      -8.578941     -6.420427      7.246991
  C      -8.404393     -6.256835      8.628998
  C      -8.884495     -7.271784      9.584475
  C      -8.800637     -8.638664      9.281888
  C      -9.236039     -9.597759     10.190713
  C      -9.769643     -9.209533     11.418588
  C      -9.863848     -7.854185     11.729491
  C      -9.425154     -6.895666     10.822800
  C      -7.754637     -5.096499      9.071716
  C      -7.298575     -4.146118      8.167716
  C      -1.678456     -4.938838      6.659936
  C      -3.157229     -4.542268      6.839380
  C      -3.732416     -4.944272      8.225473
  C      -3.218707     -6.254197      8.854021
  C      -4.002347     -6.554071     10.105663
  C      -3.680205     -5.935840     11.318367
  C      -4.432851     -6.168772     12.463904
  C      -5.529673     -7.041517     12.436153
  C      -6.333399     -7.299049     13.649218
  C      -6.760170     -8.597189     13.961881
  C      -7.515200     -8.841526     15.104517
  C      -7.865063     -7.791706     15.952094
  C      -7.452058     -6.495544     15.648943
  C      -6.690365     -6.251825     14.510065
  C      -5.846137     -7.668096     11.223996
  C      -5.100150     -7.418734     10.078197
  H      -0.101067     -3.475329      2.643354
  H      -0.217907     -1.921649      1.794578
  H      -0.691746     -3.416108      0.961555
  H      -2.055374     -2.019320      3.319200
  H      -4.062413     -2.131743      1.731804
  H      -2.915634     -2.496856      0.425463
  H      -1.744170     -0.349686      0.792981
  H      -2.757140     -0.014106      2.214549
  H      -5.288964      0.202523      1.880383
  H      -7.023300      1.194063      0.433896
  H      -5.487370      3.236518     -3.156340
  H      -7.231908      4.209353     -4.615863
  H      -9.573262      3.383839     -4.484831
  H     -10.152267      1.570743     -2.885417
  H      -8.404534      0.584923     -1.438078
  H      -4.276009      1.172171     -2.871099
  H      -2.534036      0.204267     -1.415014
  H      -8.638696     -2.780299      2.062295
  H      -7.283606     -1.845737      1.373565
  H      -8.378650     -1.097556      2.561201
  H      -6.337897     -1.608397      3.708027
  H      -8.503669     -3.650380      4.405205
  H      -8.402776     -1.982167      4.969695
  H      -6.589316     -2.410864      6.413709
  H      -5.971527     -3.712750      5.364745
  H      -8.278831     -5.633283      5.283162
  H      -9.100498     -7.300456      6.872712
  H      -8.362839     -8.952851      8.334705
  H      -9.152768    -10.655186      9.942625
  H     -10.108627     -9.959597     12.131201
  H     -10.282145     -7.542346     12.685162
  H      -9.514899     -5.839004     11.070502
  H      -7.577491     -4.954283     10.136616
  H      -6.793397     -3.255414      8.542298
  H      -1.337361     -4.590098      5.676987
  H      -1.062717     -4.473691      7.437094
  H      -1.540882     -6.024196      6.710513
  H      -3.187327     -3.441896      6.811418
  H      -3.512693     -4.130252      8.929229
  H      -4.825074     -4.998397      8.132902
  H      -2.154570     -6.147888      9.101600
  H      -3.323756     -7.088856      8.149756
  H      -2.821924     -5.264481     11.365918
  H      -4.154424     -5.687545     13.400760
  H      -6.480296     -9.423030     13.309195
  H      -7.831674     -9.857734     15.336539
  H      -8.457895     -7.982855     16.845333
  H      -7.726743     -5.669304     16.303552
  H      -6.382199     -5.234363     14.271610
  H      -6.703432     -8.336469     11.175794
  H      -5.377658     -7.905882      9.142710
  N      -4.117858     -2.013788      4.890757
  N      -3.995686     -0.906194      5.375897
  H      -3.283720     -0.333549      4.877701
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.023858352120
  N      -2.755124     -3.912975      2.937562
  C      -2.561713     -5.105273      2.108300
  C      -3.247161     -6.281602      2.784212
  N      -4.592296     -5.847586      3.266499
  C      -5.569517     -5.756941      2.141721
  C      -6.646390     -4.736861      2.468854
  N      -6.017035     -3.547952      3.054255
  Mo     -4.347511     -3.881232      4.099933
  N      -3.966544     -4.974196      5.706989
  C      -4.290539     -6.396803      5.651690
  C      -5.088097     -6.697015      4.384521
  H      -4.900762     -6.710933      6.516647
  H      -3.368874     -7.008745      5.679965
  H      -6.143145     -6.435292      4.553197
  H      -5.033031     -7.766602      4.124771
  H      -7.182529     -4.502452      1.533916
  H      -7.397351     -5.175750      3.153429
  H      -5.015493     -5.408755      1.259445
  H      -6.004309     -6.742852      1.912738
  H      -1.493726     -5.353431      1.994173
  H      -2.960393     -4.953124      1.085914
  H      -2.658046     -6.564733      3.666745
  H      -3.330301     -7.154286      2.117283
  C      -0.688690     -2.892713      1.932489
  C      -2.117445     -2.678736      2.442223
  C      -3.012085     -1.981940      1.389151
  C      -2.733486     -0.482063      1.217398
  C      -3.773670      0.156345      0.330122
  C      -5.057860      0.432227      0.826285
  C      -6.044064      0.981656      0.008473
  C      -5.779496      1.279324     -1.341100
  C      -6.824975      1.866928     -2.210328
  C      -6.511274      2.889843     -3.123501
  C      -7.497397      3.444758     -3.941377
  C      -8.815854      2.984829     -3.865562
  C      -9.140945      1.967297     -2.963111
  C      -8.155609      1.415234     -2.142214
  C      -4.493626      1.002564     -1.837174
  C      -3.510485      0.448495     -1.014974
  C      -7.854406     -2.045916      2.261436
  C      -6.959134     -2.481412      3.428619
  C      -7.813309     -2.849908      4.674062
  C      -6.941954     -3.274734      5.856278
  C      -7.504263     -4.290106      6.808272
  C      -8.144855     -5.458636      6.364318
  C      -8.603646     -6.418929      7.263774
  C      -8.437174     -6.252801      8.651302
  C      -8.907293     -7.277530      9.606640
  C      -8.805520     -8.646332      9.297961
  C      -9.225598     -9.617945     10.208063
  C      -9.761703     -9.239394     11.443219
  C      -9.874410     -7.881931     11.759718
  C      -9.450933     -6.911279     10.851378
  C      -7.800947     -5.081050      9.098145
  C      -7.347522     -4.122364      8.193205
  C      -1.662534     -4.942729      6.648591
  C      -3.136262     -4.540843      6.837533
  C      -3.720823     -4.941500      8.218823
  C      -3.215868     -6.254998      8.853086
  C      -3.998628     -6.557248     10.107690
  C      -3.675402     -5.936031     11.324098
  C      -4.429262     -6.169597     12.474507
  C      -5.529526     -7.045876     12.450341
  C      -6.333810     -7.302409     13.666887
  C      -6.769927     -8.602638     13.979412
  C      -7.527212     -8.845866     15.126513
  C      -7.869683     -7.792426     15.980662
  C      -7.447576     -6.493836     15.678159
  C      -6.684438     -6.251797     14.534014
  C      -5.846224     -7.675839     11.234495
  C      -5.098932     -7.426468     10.083812
  H      -0.093236     -3.469019      2.656916
  H      -0.203119     -1.917228      1.795125
  H      -0.675489     -3.420002      0.967142
  H      -2.052104     -2.000224      3.309624
  H      -4.056146     -2.111998      1.713889
  H      -2.904310     -2.486405      0.414189
  H      -1.731284     -0.326699      0.789329
  H      -2.751116     -0.000077      2.211236
  H      -5.289640      0.211691      1.873594
  H      -7.029708      1.206799      0.423256
  H      -5.486890      3.266490     -3.176141
  H      -7.236587      4.243722     -4.639186
  H      -9.586721      3.417852     -4.506585
  H     -10.167589      1.598838     -2.901433
  H      -8.413427      0.608630     -1.451242
  H      -4.268222      1.207787     -2.886269
  H      -2.519214      0.236942     -1.426420
  H      -8.619875     -2.802538      2.034082
  H      -7.252736     -1.867191      1.357659
  H      -8.368012     -1.111711      2.526833
  H      -6.345613     -1.609382      3.705867
  H      -8.514780     -3.651754      4.397298
  H      -8.419327     -1.973539      4.945341
  H      -6.619903     -2.389892      6.423884
  H      -6.004894     -3.703183      5.397884
  H      -8.298783     -5.626121      5.294201
  H      -9.115985     -7.307208      6.886922
  H      -8.363595     -8.951185      8.345864
  H      -9.127322    -10.676249      9.955684
  H     -10.088159     -9.998446     12.157093
  H     -10.294925     -7.577558     12.720247
  H      -9.553861     -5.853393     11.103394
  H      -7.630554     -4.936601     10.167162
  H      -6.849425     -3.224108      8.569227
  H      -1.313386     -4.595724      5.664538
  H      -1.041854     -4.479023      7.427929
  H      -1.524476     -6.031864      6.700012
  H      -3.164299     -3.441180      6.809690
  H      -3.500198     -4.123030      8.921358
  H      -4.816604     -4.987396      8.124910
  H      -2.148219     -6.153340      9.100693
  H      -3.318996     -7.094888      8.149628
  H      -2.814573     -5.262044     11.371323
  H      -4.148730     -5.686177     13.413398
  H      -6.495653     -9.431449     13.322590
  H      -7.849705     -9.863844     15.357461
  H      -8.463289     -7.982450     16.877524
  H      -7.716327     -5.664467     16.336496
  H      -6.369705     -5.232622     14.296093
  H      -6.705323     -8.347258     11.186863
  H      -5.378761     -7.916935      9.146385
  N      -4.089958     -2.088776      4.820595
  N      -3.975007     -0.996294      5.296562
  H      -3.266919     -0.391223      4.814914
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.031671310326
  N      -2.747669     -3.900381      2.942419
  C      -2.548753     -5.097939      2.114057
  C      -3.225981     -6.279277      2.786453
  N      -4.581275     -5.851867      3.262338
  C      -5.558103     -5.766204      2.130092
  C      -6.638983     -4.758749      2.466020
  N      -6.013877     -3.568129      3.063173
  Mo     -4.338204     -3.859716      4.109905
  N      -3.965479     -4.981971      5.702433
  C      -4.293079     -6.406534      5.647524
  C      -5.087264     -6.704339      4.381784
  H      -4.900202     -6.716313      6.515651
  H      -3.368539     -7.012806      5.681509
  H      -6.144165     -6.441275      4.538859
  H      -5.033164     -7.772315      4.115387
  H      -7.175436     -4.513746      1.534461
  H      -7.391065     -5.200172      3.146650
  H      -4.999009     -5.416056      1.251284
  H      -5.979914     -6.757386      1.899347
  H      -1.478057     -5.333770      2.001561
  H      -2.945296     -4.944901      1.091393
  H      -2.644178     -6.566447      3.673192
  H      -3.306806     -7.152120      2.119508
  C      -0.681167     -2.882054      1.946130
  C      -2.111509     -2.657775      2.439689
  C      -3.000838     -1.970464      1.382250
  C      -2.723386     -0.470594      1.206062
  C      -3.763296      0.170207      0.319600
  C      -5.050099      0.441140      0.815726
  C      -6.037972      0.991645     -0.001083
  C      -5.774065      1.294600     -1.351218
  C      -6.820071      1.884579     -2.218463
  C      -6.504188      2.902027     -3.138973
  C      -7.491501      3.460361     -3.955084
  C      -8.814096      3.010182     -3.869736
  C      -9.141736      1.998321     -2.959817
  C      -8.154765      1.442465     -2.141442
  C      -4.485989      1.021419     -1.847119
  C      -3.500449      0.467732     -1.025482
  C      -7.837772     -2.070377      2.241699
  C      -6.968183     -2.493967      3.429345
  C      -7.836258     -2.859389      4.661988
  C      -6.991739     -3.265922      5.870491
  C      -7.557445     -4.279288      6.824411
  C      -8.181172     -5.456641      6.376306
  C      -8.632253     -6.422995      7.275243
  C      -8.474795     -6.253054      8.664746
  C      -8.927742     -7.287375      9.619233
  C      -8.807797     -8.654632      9.304593
  C      -9.203123     -9.636500     10.216745
  C      -9.732293     -9.269406     11.459763
  C      -9.864041     -7.913696     11.781632
  C      -9.465321     -6.932855     10.871101
  C      -7.858805     -5.070169      9.114163
  C      -7.412651     -4.104996      8.210182
  C      -1.657659     -4.963906      6.636284
  C      -3.122680     -4.547301      6.833791
  C      -3.716971     -4.947359      8.209651
  C      -3.227271     -6.266814      8.843284
  C      -4.005273     -6.566159     10.101708
  C      -3.672311     -5.945189     11.317267
  C      -4.421552     -6.173901     12.472830
  C      -5.528330     -7.044356     12.456474
  C      -6.327545     -7.293722     13.677959
  C      -6.786226     -8.588380     13.987166
  C      -7.539571     -8.824442     15.139713
  C      -7.854439     -7.769229     16.004518
  C      -7.409959     -6.475846     15.705634
  C      -6.652022     -6.241164     14.555085
  C      -5.854423     -7.674495     11.241503
  C      -5.111066     -7.430687     10.085646
  H      -0.088646     -3.450244      2.680625
  H      -0.190845     -1.908546      1.799666
  H      -0.658463     -3.419669      0.985311
  H      -2.051905     -1.976392      3.304611
  H      -4.049138     -2.093864      1.697405
  H      -2.893518     -2.480948      0.409044
  H      -1.719218     -0.309717      0.782197
  H      -2.741904      0.012310      2.200932
  H      -5.282023      0.218634      1.863737
  H      -7.024470      1.215178      0.414907
  H      -5.476920      3.272333     -3.197981
  H      -7.228311      4.255434     -4.657674
  H      -9.585951      3.446201     -4.508912
  H     -10.171112      1.636495     -2.890928
  H      -8.414257      0.639911     -1.444977
  H      -4.260380      1.230778     -2.896264
  H      -2.507528      0.259839     -1.437224
  H      -8.598609     -2.828955      2.000624
  H      -7.220125     -1.890833      1.347897
  H      -8.360979     -1.135254      2.490937
  H      -6.358627     -1.620226      3.708475
  H      -8.532080     -3.666297      4.380903
  H      -8.451828     -1.981600      4.910755
  H      -6.670241     -2.375498      6.431065
  H      -6.050736     -3.699155      5.436357
  H      -8.327953     -5.625830      5.304646
  H      -9.131154     -7.319409      6.897286
  H      -8.368446     -8.949229      8.347221
  H      -9.089471    -10.693062      9.960266
  H     -10.038664    -10.036066     12.175690
  H     -10.280007     -7.618199     12.747737
  H      -9.581537     -5.876570     11.127708
  H      -7.695940     -4.922585     10.184814
  H      -6.925545     -3.199871      8.586512
  H      -1.299237     -4.617815      5.654439
  H      -1.030327     -4.509962      7.418041
  H      -1.527112     -6.055381      6.685405
  H      -3.145194     -3.448222      6.807453
  H      -3.489289     -4.129977      8.912813
  H      -4.814534     -4.976497      8.117206
  H      -2.156290     -6.178087      9.086255
  H      -3.336080     -7.107900      8.140493
  H      -2.806011     -5.276426     11.360348
  H      -4.131837     -5.691761     13.410585
  H      -6.532800     -9.419088     13.322972
  H      -7.878513     -9.838603     15.367641
  H      -8.443778     -7.953725     16.906308
  H      -7.657394     -5.644541     16.371147
  H      -6.320171     -5.225834     14.319994
  H      -6.718224     -8.341590     11.198286
  H      -5.399806     -7.921179      9.149726
  N      -4.086856     -2.154064      4.773827
  N      -3.986524     -1.055149      5.258135
  H      -3.295325     -0.415121      4.798561
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.034971416549
  N      -2.747197     -3.879952      2.952119
  C      -2.535018     -5.076511      2.127144
  C      -3.205515     -6.266022      2.791840
  N      -4.567546     -5.853827      3.251458
  C      -5.530604     -5.772050      2.111655
  C      -6.625560     -4.783938      2.452227
  N      -6.019259     -3.597212      3.071588
  Mo     -4.339972     -3.845828      4.117848
  N      -3.969780     -4.995908      5.693217
  C      -4.302372     -6.416895      5.631920
  C      -5.086015     -6.708161      4.360176
  H      -4.912953     -6.723842      6.498354
  H      -3.377674     -7.021843      5.672948
  H      -6.143468     -6.443055      4.503770
  H      -5.032373     -7.774790      4.087544
  H      -7.155537     -4.524445      1.521148
  H      -7.380612     -5.240594      3.118768
  H      -4.966631     -5.409199      1.241952
  H      -5.934107     -6.768604      1.870659
  H      -1.460776     -5.298608      2.022604
  H      -2.924121     -4.924358      1.101857
  H      -2.633352     -6.554837      3.683471
  H      -3.274283     -7.136900      2.120713
  C      -0.672994     -2.854958      1.982894
  C      -2.111610     -2.635496      2.451991
  C      -2.989325     -1.960483      1.380972
  C      -2.710607     -0.461722      1.197541
  C      -3.750839      0.181114      0.314657
  C      -5.034909      0.452047      0.814219
  C      -6.023838      1.003139      0.001751
  C      -5.764657      1.305010     -1.348356
  C      -6.811253      1.898565     -2.210340
  C      -6.490210      2.891906     -3.153284
  C      -7.478104      3.454871     -3.963080
  C      -8.806854      3.034549     -3.848154
  C      -9.139839      2.047161     -2.915592
  C      -8.152076      1.485884     -2.104338
  C      -4.479542      1.030831     -1.847901
  C      -3.492199      0.478570     -1.029940
  C      -7.822955     -2.095968      2.213303
  C      -6.980683     -2.521067      3.419200
  C      -7.870491     -2.895526      4.630865
  C      -7.051538     -3.277281      5.865980
  C      -7.620829     -4.286425      6.821267
  C      -8.222676     -5.474695      6.375412
  C      -8.658384     -6.444875      7.275696
  C      -8.506834     -6.267971      8.663922
  C      -8.932754     -7.310722      9.620458
  C      -8.801642     -8.674351      9.299391
  C      -9.159996     -9.663011     10.217407
  C      -9.662850     -9.306869     11.472963
  C      -9.807177     -7.955336     11.800925
  C      -9.445592     -6.967539     10.884503
  C      -7.916078     -5.072677      9.110530
  C      -7.485847     -4.103159      8.205630
  C      -1.662864     -5.018778      6.622015
  C      -3.116887     -4.573027      6.822338
  C      -3.721558     -4.968121      8.195090
  C      -3.261394     -6.299099      8.823037
  C      -4.031354     -6.580791     10.089073
  C      -3.675854     -5.961317     11.297715
  C      -4.415148     -6.173784     12.460781
  C      -5.535747     -7.024725     12.459360
  C      -6.324531     -7.256540     13.689348
  C      -6.835641     -8.532760     13.987206
  C      -7.578271     -8.752362     15.148128
  C      -7.828228     -7.699184     16.034250
  C      -7.331768     -6.423677     15.746780
  C      -6.586112     -6.205190     14.586859
  C      -5.884887     -7.652906     11.251075
  C      -5.150276     -7.426299     10.087952
  H      -0.086105     -3.405952      2.733122
  H      -0.187672     -1.880903      1.828002
  H      -0.630618     -3.404300      1.030508
  H      -2.068816     -1.953237      3.316481
  H      -4.041776     -2.080018      1.683152
  H      -2.876065     -2.477958      0.412957
  H      -1.706806     -0.300711      0.774730
  H      -2.725637      0.023281      2.190646
  H      -5.261697      0.235094      1.863287
  H      -7.006552      1.230816      0.421663
  H      -5.458144      3.241140     -3.233909
  H      -7.210574      4.231946     -4.682457
  H      -9.579365      3.474793     -4.481932
  H     -10.173986      1.707566     -2.824281
  H      -8.416063      0.701562     -1.390642
  H      -4.257308      1.239713     -2.896844
  H      -2.501551      0.270571     -1.444272
  H      -8.574814     -2.854386      1.949407
  H      -7.186094     -1.906631      1.336608
  H      -8.357186     -1.165340      2.453588
  H      -6.374167     -1.650088      3.711572
  H      -8.549164     -3.712534      4.339968
  H      -8.505768     -2.025700      4.856278
  H      -6.738741     -2.378312      6.417176
  H      -6.100753     -3.712439      5.460764
  H      -8.365432     -5.648286      5.305099
  H      -9.140987     -7.350011      6.900235
  H      -8.379857     -8.960300      8.332856
  H      -9.036363    -10.716251      9.956026
  H      -9.939212    -10.078864     12.193871
  H     -10.204396     -7.668357     12.776339
  H      -9.570495     -5.914746     11.146766
  H      -7.758817     -4.918568     10.180091
  H      -7.012908     -3.190652      8.579140
  H      -1.292738     -4.671130      5.646163
  H      -1.028005     -4.586435      7.409001
  H      -1.553597     -6.111944      6.663395
  H      -3.124741     -3.473995      6.796399
  H      -3.474780     -4.159191      8.901028
  H      -4.819592     -4.966620      8.106478
  H      -2.186223     -6.239342      9.053637
  H      -3.394176     -7.137126      8.121980
  H      -2.797338     -5.309905     11.330129
  H      -4.105643     -5.696194     13.393355
  H      -6.631492     -9.363037     13.307394
  H      -7.957064     -9.753176     15.367411
  H      -8.407791     -7.871301     16.943583
  H      -7.529417     -5.593242     16.428212
  H      -6.214033     -5.202965     14.360819
  H      -6.759594     -8.304653     11.218680
  H      -5.457118     -7.914718      9.158002
  N      -4.107976     -2.155910      4.777965
  N      -4.024139     -1.047361      5.276544
  H      -3.370379     -0.385928      4.806550
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.037360574869
  N      -2.733501     -3.865657      2.956721
  C      -2.510746     -5.063646      2.141310
  C      -3.176924     -6.257278      2.803089
  N      -4.542491     -5.859847      3.245074
  C      -5.492571     -5.785313      2.102222
  C      -6.600165     -4.812145      2.444261
  N      -6.009844     -3.631154      3.079801
  Mo     -4.327463     -3.829461      4.119986
  N      -3.964669     -4.999442      5.684054
  C      -4.298278     -6.416647      5.623140
  C      -5.069672     -6.708374      4.345762
  H      -4.916331     -6.715246      6.487466
  H      -3.374272     -7.021004      5.677668
  H      -6.127055     -6.440651      4.476481
  H      -5.017147     -7.775797      4.074411
  H      -7.124279     -4.538983      1.514072
  H      -7.357742     -5.280665      3.099050
  H      -4.927962     -5.412762      1.238230
  H      -5.880070     -6.787220      1.855603
  H      -1.433595     -5.275035      2.045940
  H      -2.892139     -4.916865      1.112666
  H      -2.612982     -6.544154      3.699231
  H      -3.231635     -7.128277      2.130059
  C      -0.652893     -2.837438      2.003056
  C      -2.098469     -2.624949      2.453260
  C      -2.969047     -1.967117      1.369321
  C      -2.688821     -0.470565      1.170361
  C      -3.736327      0.172242      0.298264
  C      -5.011019      0.449901      0.813083
  C      -6.007219      1.000666      0.012836
  C      -5.765922      1.294816     -1.340788
  C      -6.820779      1.889934     -2.189629
  C      -6.504259      2.853827     -3.162068
  C      -7.499520      3.419401     -3.957686
  C      -8.831866      3.032028     -3.798920
  C      -9.160765      2.074332     -2.837085
  C      -8.165642      1.509954     -2.040399
  C      -4.489815      1.013919     -1.855415
  C      -3.494753      0.462877     -1.049299
  C      -7.779878     -2.117385      2.168868
  C      -6.970291     -2.545775      3.395365
  C      -7.887925     -2.917817      4.583317
  C      -7.100451     -3.267186      5.847638
  C      -7.682142     -4.259933      6.810563
  C      -8.262357     -5.461704      6.377448
  C      -8.691829     -6.422943      7.287339
  C      -8.557555     -6.222824      8.672860
  C      -8.969621     -7.258966      9.641187
  C      -8.818203     -8.623113      9.338583
  C      -9.154416     -9.603703     10.270882
  C      -9.654638     -9.239534     11.523215
  C      -9.820242     -7.887976     11.833008
  C      -9.481794     -6.908290     10.902023
  C      -7.991571     -5.012410      9.105911
  C      -7.565754     -4.052438      8.191852
  C      -1.664791     -5.027115      6.628323
  C      -3.117086     -4.575835      6.815875
  C      -3.733898     -4.971213      8.184093
  C      -3.273822     -6.299767      8.812885
  C      -4.038855     -6.586614     10.079014
  C      -3.695297     -5.955292     11.283189
  C      -4.427338     -6.178298     12.446336
  C      -5.528149     -7.052729     12.450296
  C      -6.309833     -7.296553     13.680839
  C      -6.826580     -8.572343     13.963619
  C      -7.565680     -8.802824     15.122305
  C      -7.806498     -7.761780     16.022366
  C      -7.303728     -6.487166     15.751131
  C      -6.562172     -6.257448     14.593097
  C      -5.864414     -7.692717     11.246186
  C      -5.138118     -7.454532     10.082655
  H      -0.069093     -3.366932      2.768874
  H      -0.175370     -1.863000      1.834081
  H      -0.593988     -3.401298      1.061645
  H      -2.071415     -1.938603      3.314393
  H      -4.023625     -2.082051      1.665947
  H      -2.855118     -2.495717      0.408607
  H      -1.689294     -0.313616      0.738699
  H      -2.690167      0.020194      2.159718
  H      -5.222339      0.243746      1.865997
  H      -6.980611      1.236959      0.445853
  H      -5.469314      3.180230     -3.276061
  H      -7.234688      4.174156     -4.699666
  H      -9.610345      3.474815     -4.421440
  H     -10.197935      1.759495     -2.711945
  H      -8.427703      0.747466     -1.304770
  H      -4.280891      1.215790     -2.907100
  H      -2.511658      0.249781     -1.475349
  H      -8.527072     -2.870910      1.884475
  H      -7.120591     -1.927280      1.310881
  H      -8.318350     -1.186676      2.394807
  H      -6.361918     -1.681171      3.699931
  H      -8.549980     -3.744819      4.286564
  H      -8.541207     -2.053809      4.776967
  H      -6.796479     -2.355388      6.381503
  H      -6.141299     -3.714266      5.483217
  H      -8.392335     -5.652257      5.309778
  H      -9.158266     -7.338859      6.921383
  H      -8.395027     -8.915342      8.376002
  H      -9.013679    -10.657020     10.023704
  H      -9.911195    -10.005288     12.256217
  H     -10.213814     -7.594649     12.806703
  H      -9.623463     -5.855878     11.151006
  H      -7.848635     -4.838323     10.173051
  H      -7.108715     -3.129233      8.555002
  H      -1.280953     -4.672986      5.661544
  H      -1.037468     -4.604092      7.424976
  H      -1.558588     -6.119279      6.665722
  H      -3.127193     -3.477101      6.785826
  H      -3.491625     -4.163304      8.892160
  H      -4.831234     -4.964799      8.090540
  H      -2.198688     -6.239060      9.040268
  H      -3.401286     -7.138418      8.113467
  H      -2.830160     -5.288287     11.312584
  H      -4.124794     -5.693018     13.375663
  H      -6.630048     -9.394159     13.273732
  H      -7.948497     -9.803454     15.329261
  H      -8.383237     -7.942772     16.930323
  H      -7.494645     -5.665532     16.443137
  H      -6.188330     -5.254771     14.379002
  H      -6.723677     -8.362571     11.216175
  H      -5.434856     -7.953369      9.156630
  N      -4.112750     -2.130064      4.780137
  N      -4.040819     -1.012528      5.285966
  H      -3.412151     -0.349326      4.795953
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.041081390769
  N      -2.713857     -3.853802      2.944796
  C      -2.494590     -5.052580      2.128335
  C      -3.157742     -6.253681      2.783490
  N      -4.521289     -5.869773      3.227429
  C      -5.473951     -5.791332      2.094502
  C      -6.584799     -4.825977      2.458305
  N      -5.995933     -3.655470      3.110169
  Mo     -4.299218     -3.807635      4.124227
  N      -3.946186     -5.015517      5.667677
  C      -4.280286     -6.431605      5.602225
  C      -5.046554     -6.719872      4.320945
  H      -4.901014     -6.725088      6.466704
  H      -3.356365     -7.034923      5.663547
  H      -6.102829     -6.450976      4.448884
  H      -4.997226     -7.787098      4.045890
  H      -7.115146     -4.530491      1.538973
  H      -7.338245     -5.305207      3.109479
  H      -4.919177     -5.407146      1.230505
  H      -5.854592     -6.794716      1.841118
  H      -1.416543     -5.258165      2.030986
  H      -2.876748     -4.902094      1.100789
  H      -2.593464     -6.548289      3.675473
  H      -3.207104     -7.119006      2.101620
  C      -0.627737     -2.836688      1.980976
  C      -2.072943     -2.620806      2.430437
  C      -2.943876     -1.973096      1.343887
  C      -2.659792     -0.478939      1.132353
  C      -3.716390      0.167423      0.276452
  C      -4.979794      0.449381      0.811344
  C      -5.985545      1.002777      0.029042
  C      -5.766821      1.295363     -1.327191
  C      -6.833244      1.894033     -2.156965
  C      -6.529249      2.841763     -3.147022
  C      -7.534802      3.411114     -3.923135
  C      -8.866062      3.044641     -3.727495
  C      -9.183118      2.103417     -2.748450
  C      -8.177808      1.534951     -1.971470
  C      -4.501510      1.010027     -1.861685
  C      -3.496524      0.456556     -1.073308
  C      -7.747804     -2.128437      2.172755
  C      -6.959522     -2.564041      3.409909
  C      -7.898111     -2.935763      4.579274
  C      -7.140583     -3.267090      5.864812
  C      -7.730411     -4.259275      6.821690
  C      -8.290619     -5.465883      6.381666
  C      -8.708520     -6.435742      7.284320
  C      -8.581701     -6.241547      8.669726
  C      -8.974654     -7.291147      9.630303
  C      -8.807235     -8.648891      9.315172
  C      -9.123537     -9.641273     10.239082
  C      -9.618965     -9.296479     11.496571
  C      -9.801188     -7.952107     11.819349
  C      -9.483536     -6.960751     10.896476
  C      -8.038293     -5.024736      9.109465
  C      -7.624861     -4.054786      8.203031
  C      -1.653770     -5.069757      6.634810
  C      -3.100175     -4.599537      6.805618
  C      -3.736977     -4.982246      8.170204
  C      -3.301791     -6.312006      8.807793
  C      -4.068312     -6.578663     10.075704
  C      -3.717766     -5.939897     11.272002
  C      -4.446552     -6.147821     12.437127
  C      -5.552495     -7.013541     12.452123
  C      -6.330442     -7.243918     13.685962
  C      -6.872831     -8.507582     13.967907
  C      -7.607977     -8.726010     15.128729
  C      -7.819754     -7.685429     16.033458
  C      -7.291328     -6.422980     15.764316
  C      -6.553932     -6.205094     14.603957
  C      -5.896814     -7.658678     11.254886
  C      -5.173165     -7.436054     10.089183
  H      -0.043611     -3.353803      2.752694
  H      -0.150956     -1.865808      1.797358
  H      -0.568284     -3.410142      1.047145
  H      -2.046175     -1.930886      3.287932
  H      -3.998163     -2.080720      1.644428
  H      -2.840571     -2.509381      0.387559
  H      -1.665809     -0.326724      0.689280
  H      -2.643783      0.014508      2.119159
  H      -5.173110      0.246665      1.866747
  H      -6.948275      1.243917      0.479034
  H      -5.495233      3.154515     -3.289821
  H      -7.278480      4.153469     -4.678617
  H      -9.652809      3.490788     -4.334764
  H     -10.219671      1.804077     -2.594629
  H      -8.432580      0.784291     -1.223442
  H      -4.308984      1.209034     -2.915550
  H      -2.522754      0.240066     -1.515078
  H      -8.492735     -2.875644      1.872259
  H      -7.074246     -1.934411      1.328696
  H      -8.288181     -1.198503      2.392241
  H      -6.349646     -1.705081      3.724238
  H      -8.551003     -3.765875      4.275335
  H      -8.562167     -2.075266      4.750928
  H      -6.842706     -2.349800      6.391729
  H      -6.179717     -3.726053      5.537349
  H      -8.411445     -5.652917      5.313742
  H      -9.159429     -7.355351      6.912186
  H      -8.386455     -8.926896      8.348940
  H      -8.970153    -10.688997      9.981250
  H      -9.858393    -10.071555     12.223640
  H     -10.191216     -7.673618     12.797459
  H      -9.640466     -5.914682     11.156224
  H      -7.902088     -4.852324     10.176373
  H      -7.181755     -3.128358      8.571114
  H      -1.252709     -4.717907      5.675766
  H      -1.031038     -4.656705      7.438834
  H      -1.559322     -6.161269      6.674719
  H      -3.101673     -3.501082      6.770476
  H      -3.487915     -4.176300      8.877534
  H      -4.833093     -4.953262      8.069442
  H      -2.225970     -6.268818      9.032701
  H      -3.439202     -7.153772      8.115928
  H      -2.847802     -5.281346     11.294176
  H      -4.135431     -5.659364     13.360228
  H      -6.699250     -9.330847     13.276180
  H      -8.010345     -9.717920     15.334006
  H      -8.393498     -7.857374     16.943519
  H      -7.459448     -5.600924     16.459693
  H      -6.162050     -5.210510     14.392157
  H      -6.760525     -8.320574     11.230593
  H      -5.476025     -7.939769      9.169570
  N      -4.090005     -2.100381      4.794668
  N      -4.019498     -0.976841      5.316042
  H      -3.402614     -0.322541      4.808611
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.039122492469
  N      -2.649884     -3.879650      2.942315
  C      -2.432460     -5.077466      2.126177
  C      -3.107529     -6.268898      2.780860
  N      -4.473323     -5.869514      3.214191
  C      -5.415387     -5.773184      2.068104
  C      -6.515712     -4.793123      2.414921
  N      -5.919177     -3.629551      3.075805
  Mo     -4.241976     -3.834416      4.104353
  N      -3.911013     -5.019426      5.661359
  C      -4.252107     -6.433312      5.594462
  C      -5.013430     -6.715203      4.308845
  H      -4.882265     -6.725869      6.451684
  H      -3.333672     -7.045708      5.658232
  H      -6.069758     -6.438355      4.434624
  H      -4.969805     -7.782984      4.037191
  H      -7.028807     -4.498484      1.485277
  H      -7.283305     -5.264401      3.056705
  H      -4.844989     -5.394053      1.209987
  H      -5.811353     -6.767617      1.805647
  H      -1.356349     -5.294760      2.033593
  H      -2.810894     -4.926800      1.096738
  H      -2.548497     -6.560970      3.679532
  H      -3.157274     -7.136606      2.102613
  C      -0.578098     -2.850545      1.965342
  C      -2.018682     -2.640773      2.431191
  C      -2.906609     -1.989966      1.356404
  C      -2.615806     -0.500355      1.117985
  C      -3.707380      0.140588      0.298738
  C      -4.937118      0.464691      0.893361
  C      -5.978333      1.012393      0.147745
  C      -5.831785      1.250852     -1.231681
  C      -6.938962      1.833324     -2.023383
  C      -6.669853      2.728331     -3.083684
  C      -7.715446      3.281786     -3.824260
  C      -9.053064      2.953117     -3.519615
  C      -9.335503      2.064561     -2.469057
  C      -8.289071      1.510249     -1.730033
  C      -4.600584      0.923394     -1.826459
  C      -3.557712      0.381454     -1.073053
  C      -7.646877     -2.066835      2.145819
  C      -6.867940     -2.531276      3.383177
  C      -7.814405     -2.908513      4.547497
  C      -7.051412     -3.268698      5.823884
  C      -7.660394     -4.259066      6.776333
  C      -8.231289     -5.460842      6.328007
  C      -8.675621     -6.425213      7.227231
  C      -8.565200     -6.229520      8.617275
  C      -8.987004     -7.271625      9.573408
  C      -8.830166     -8.634200      9.263924
  C      -9.170470     -9.621564     10.186815
  C      -9.680815     -9.266282     11.436919
  C      -9.854374     -7.916215     11.752683
  C      -9.512169     -6.929965     10.830732
  C      -8.011461     -5.017702      9.065974
  C      -7.572576     -4.053547      8.162794
  C      -1.626325     -5.075006      6.642320
  C      -3.074498     -4.601015      6.802551
  C      -3.719877     -4.975007      8.165011
  C      -3.304443     -6.313709      8.805409
  C      -4.087657     -6.569177     10.067626
  C      -3.734724     -5.939962     11.270469
  C      -4.477901     -6.138543     12.431435
  C      -5.602225     -6.983025     12.434378
  C      -6.396226     -7.201333     13.662213
  C      -6.969982     -8.459796     13.935169
  C      -7.720979     -8.666498     15.091143
  C      -7.917811     -7.618007     15.998489
  C      -7.356210     -6.360631     15.738741
  C      -6.602922     -6.155276     14.583411
  C      -5.950300     -7.617663     11.230651
  C      -5.210650     -7.406510     10.069696
  H       0.017927     -3.369131      2.730825
  H      -0.108670     -1.874346      1.780903
  H      -0.527519     -3.424335      1.028204
  H      -1.985295     -1.950435      3.289626
  H      -3.953011     -2.086168      1.684905
  H      -2.825991     -2.537947      0.402362
  H      -1.641063     -0.365968      0.627027
  H      -2.553800      0.006639      2.098288
  H      -5.076307      0.298740      1.967188
  H      -6.914272      1.285315      0.642903
  H      -5.630131      3.010455     -3.312531
  H      -7.485727      3.981436     -4.637277
  H      -9.871371      3.387589     -4.097812
  H     -10.376802      1.796007     -2.228969
  H      -8.517635      0.801054     -0.924382
  H      -4.464932      1.081228     -2.898505
  H      -2.611572      0.131218     -1.561391
  H      -8.403878     -2.802304      1.832670
  H      -6.965426     -1.871377      1.302449
  H      -8.174853     -1.132031      2.378069
  H      -6.248140     -1.683837      3.714558
  H      -8.472941     -3.731645      4.229563
  H      -8.472006     -2.045187      4.734357
  H      -6.752143     -2.359078      6.364017
  H      -6.090188     -3.730849      5.481526
  H      -8.337545     -5.650846      5.255850
  H      -9.132643     -7.341939      6.848320
  H      -8.399045     -8.920765      8.303633
  H      -9.024223    -10.673513      9.934200
  H      -9.938833    -10.037564     12.163346
  H     -10.255407     -7.629282     12.725038
  H      -9.660591     -5.879281     11.085134
  H      -7.889869     -4.843956     10.137825
  H      -7.129582     -3.126978      8.538738
  H      -1.220012     -4.726693      5.681355
  H      -1.006105     -4.659946      7.449518
  H      -1.536590     -6.169127      6.683635
  H      -3.067646     -3.502153      6.763793
  H      -3.467105     -4.170108      8.873265
  H      -4.815740     -4.940964      8.054670
  H      -2.228475     -6.284515      9.040051
  H      -3.452642     -7.153168      8.109935
  H      -2.852274     -5.295464     11.301046
  H      -4.166202     -5.656599     13.359793
  H      -6.809788     -9.288508     13.239469
  H      -8.147588     -9.654621     15.290361
  H      -8.503751     -7.780107     16.904463
  H      -7.509820     -5.533265     16.437931
  H      -6.183510     -5.164903     14.379166
  H      -6.828184     -8.263227     11.198307
  H      -5.515828     -7.902363      9.144498
  N      -4.021782     -2.142679      4.780303
  N      -3.936084     -1.031691      5.289054
  H      -3.349672     -0.356008      4.743991
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.042041139375
  N      -2.633360     -3.875611      2.924807
  C      -2.409237     -5.078056      2.116973
  C      -3.079048     -6.273359      2.771361
  N      -4.447318     -5.887798      3.197115
  C      -5.385205     -5.794803      2.052424
  C      -6.495246     -4.826808      2.407195
  N      -5.911568     -3.669699      3.089161
  Mo     -4.220055     -3.821837      4.096616
  N      -3.902906     -5.028853      5.643906
  C      -4.238971     -6.443272      5.578370
  C      -4.989194     -6.731455      4.288333
  H      -4.875366     -6.728447      6.433337
  H      -3.319127     -7.051751      5.656229
  H      -6.047251     -6.458307      4.407840
  H      -4.942285     -7.800017      4.019335
  H      -7.005428     -4.515039      1.481433
  H      -7.262879     -5.311096      3.038753
  H      -4.819410     -5.404779      1.196562
  H      -5.769736     -6.792495      1.784667
  H      -1.331286     -5.286865      2.029669
  H      -2.783882     -4.932721      1.085735
  H      -2.522612     -6.564954      3.671027
  H      -3.117308     -7.140159      2.090516
  C      -0.553805     -2.850843      1.954003
  C      -1.998238     -2.641070      2.406020
  C      -2.879199     -2.000561      1.321339
  C      -2.581852     -0.514032      1.070372
  C      -3.682320      0.133623      0.269290
  C      -4.899334      0.463268      0.885966
  C      -5.950130      1.017978      0.160549
  C      -5.826796      1.260026     -1.220508
  C      -6.944117      1.851798     -1.990468
  C      -6.689311      2.733600     -3.062735
  C      -7.744340      3.296920     -3.781450
  C      -9.077599      2.991107     -3.444067
  C      -9.346163      2.115636     -2.382070
  C      -8.290592      1.551953     -1.664295
  C      -4.607764      0.927729     -1.836996
  C      -3.555562      0.377005     -1.104149
  C      -7.604451     -2.089407      2.110864
  C      -6.861366     -2.560882      3.367311
  C      -7.836658     -2.937291      4.506405
  C      -7.106478     -3.267134      5.811328
  C      -7.723664     -4.249596      6.765418
  C      -8.269017     -5.464124      6.320963
  C      -8.697100     -6.433297      7.222221
  C      -8.598910     -6.228328      8.610957
  C      -9.000525     -7.273679      9.573352
  C      -8.821784     -8.635049      9.271739
  C      -9.132865     -9.622800     10.205478
  C      -9.635573     -9.269820     11.459374
  C      -9.833417     -7.921393     11.766877
  C      -9.521296     -6.935077     10.833663
  C      -8.069282     -5.004308      9.054224
  C      -7.642434     -4.037340      8.149061
  C      -1.635028     -5.092650      6.665926
  C      -3.080921     -4.605441      6.795534
  C      -3.753580     -4.963956      8.151023
  C      -3.354901     -6.303114      8.800552
  C      -4.134381     -6.549282     10.066294
  C      -3.781174     -5.906837     11.261850
  C      -4.512786     -6.106777     12.428936
  C      -5.624979     -6.967461     12.446936
  C      -6.403788     -7.191216     13.683170
  C      -6.977763     -8.448263     13.954874
  C      -7.714682     -8.659798     15.118487
  C      -7.899286     -7.617694     16.034669
  C      -7.336088     -6.362393     15.777853
  C      -6.595785     -6.152332     14.615585
  C      -5.974059     -7.613633     11.249591
  C      -5.247274     -7.399393     10.081692
  H       0.038700     -3.351943      2.732887
  H      -0.088018     -1.875947      1.755009
  H      -0.492272     -3.438440      1.027052
  H      -1.974217     -1.945988      3.260340
  H      -3.927329     -2.087831      1.647438
  H      -2.802395     -2.558149      0.373111
  H      -1.613146     -0.386192      0.566420
  H      -2.500709     -0.005083      2.048129
  H      -5.019303      0.298398      1.961856
  H      -6.874006      1.296871      0.673997
  H      -5.653194      3.000511     -3.317061
  H      -7.524555      3.986839     -4.603088
  H      -9.903295      3.433242     -4.005390
  H     -10.383784      1.863879     -2.116637
  H      -8.510238      0.851762     -0.851003
  H      -4.489565      1.086482     -2.910748
  H      -2.619871      0.123007     -1.609833
  H      -8.357098     -2.818284      1.773635
  H      -6.899147     -1.891651      1.287997
  H      -8.135344     -1.153935      2.331530
  H      -6.241714     -1.720004      3.714702
  H      -8.477489     -3.770970      4.180319
  H      -8.512562     -2.080442      4.661700
  H      -6.820816     -2.345575      6.338477
  H      -6.139092     -3.741004      5.513854
  H      -8.363692     -5.661684      5.250000
  H      -9.130573     -7.361606      6.844240
  H      -8.394001     -8.920255      8.309642
  H      -8.967927    -10.673195      9.958725
  H      -9.867747    -10.041419     12.195266
  H     -10.226842     -7.635481     12.742870
  H      -9.688610     -5.886121     11.082884
  H      -7.953963     -4.823053     10.124215
  H      -7.207670     -3.106819      8.520572
  H      -1.203862     -4.747633      5.714307
  H      -1.027916     -4.682428      7.485094
  H      -1.553414     -6.186651      6.713016
  H      -3.068773     -3.506951      6.745848
  H      -3.499838     -4.158366      8.858297
  H      -4.849446     -4.912629      8.028817
  H      -2.277465     -6.283172      9.031486
  H      -3.507915     -7.146329      8.110861
  H      -2.905246     -5.253378     11.282589
  H      -4.197610     -5.616584     13.351667
  H      -6.828308     -9.272953     13.252983
  H      -8.139162     -9.647415     15.317157
  H      -8.474463     -7.783655     16.946686
  H      -7.478477     -5.539802     16.484588
  H      -6.177343     -5.162466     14.414097
  H      -6.842947     -8.271255     11.226474
  H      -5.552069     -7.906862      9.162833
  N      -4.011574     -2.129510      4.769878
  N      -3.932636     -1.014702      5.286259
  H      -3.373114     -0.338026      4.718781
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.040321398433
  N      -2.708809     -3.906388      2.880412
  C      -2.478799     -5.106652      2.068112
  C      -3.131985     -6.308552      2.732075
  N      -4.499996     -5.935697      3.179209
  C      -5.458513     -5.851552      2.048779
  C      -6.575864     -4.895961      2.421573
  N      -5.996038     -3.731552      3.095127
  Mo     -4.281075     -3.870949      4.071558
  N      -3.933587     -5.064175      5.619515
  C      -4.251008     -6.485105      5.559822
  C      -5.015843     -6.785808      4.280444
  H      -4.873739     -6.779023      6.421588
  H      -3.323646     -7.082716      5.625652
  H      -6.075212     -6.527697      4.418655
  H      -4.958156     -7.854183      4.012752
  H      -7.104153     -4.592069      1.504445
  H      -7.326411     -5.390077      3.065129
  H      -4.911997     -5.454296      1.183774
  H      -5.838438     -6.853236      1.786894
  H      -1.399559     -5.308862      1.972414
  H      -2.862782     -4.965092      1.039827
  H      -2.559967     -6.592121      3.624137
  H      -3.168576     -7.177202      2.053453
  C      -0.620027     -2.856591      1.950534
  C      -2.072480     -2.659971      2.386571
  C      -2.930287     -1.985153      1.303094
  C      -2.635021     -0.487828      1.132655
  C      -3.696874      0.192872      0.308416
  C      -4.961054      0.446582      0.859636
  C      -5.978320      1.014063      0.098631
  C      -5.764290      1.370053     -1.245279
  C      -6.839457      1.980101     -2.056294
  C      -6.571361      2.995004     -2.972507
  C      -7.583392      3.570013     -3.738316
  C      -8.881241      3.134729     -3.615459
  C      -9.162094      2.124864     -2.712132
  C      -8.153323      1.557347     -1.937018
  C      -4.493168      1.128097     -1.790293
  C      -3.483180      0.541361     -1.030119
  C      -7.729442     -2.184781      2.151415
  C      -6.954649     -2.635145      3.388012
  C      -7.899339     -3.017390      4.546460
  C      -7.140838     -3.332700      5.832050
  C      -7.731447     -4.315205      6.802582
  C      -8.276539     -5.536574      6.376881
  C      -8.684951     -6.503247      7.292400
  C      -8.564776     -6.289521      8.677641
  C      -8.952126     -7.327564      9.656678
  C      -8.788132     -8.691428      9.362099
  C      -9.096397     -9.670461     10.307374
  C      -9.578560     -9.306206     11.567618
  C      -9.757667     -7.955499     11.870291
  C      -9.450557     -6.977917     10.924519
  C      -8.032339     -5.059666      9.102003
  C      -7.627594     -4.093950      8.182387
  C      -1.655890     -5.076896      6.623911
  C      -3.109866     -4.620927      6.764270
  C      -3.761293     -4.977573      8.127909
  C      -3.323895     -6.290871      8.797583
  C      -4.097514     -6.534480     10.067923
  C      -3.777795     -5.843484     11.246613
  C      -4.514066     -6.032575     12.413625
  C      -5.592640     -6.935547     12.450769
  C      -6.375780     -7.148138     13.686907
  C      -6.875857     -8.412523     14.016724
  C      -7.618214     -8.613894     15.179479
  C      -7.884375     -7.554560     16.034825
  C      -7.396383     -6.291848     15.719069
  C      -6.647587     -6.091577     14.559665
  C      -5.905053     -7.633717     11.271605
  C      -5.178179     -7.425917     10.101647
  H      -0.036865     -3.373965      2.724619
  H      -0.153784     -1.877777      1.780685
  H      -0.545181     -3.423029      1.011741
  H      -2.060361     -1.983683      3.256754
  H      -3.989130     -2.091817      1.592697
  H      -2.818361     -2.503241      0.337401
  H      -1.643914     -0.327824      0.681292
  H      -2.606511     -0.028167      2.135789
  H      -5.148527      0.198613      1.906976
  H      -6.943502      1.222635      0.558981
  H      -5.564638      3.360078     -3.061273
  H      -7.354350      4.366725     -4.432182
  H      -9.671513      3.580895     -4.219115
  H     -10.170260      1.769899     -2.616764
  H      -8.380533      0.750771     -1.253534
  H      -4.303570      1.373676     -2.836259
  H      -2.508442      0.350908     -1.484466
  H      -8.475497     -2.926693      1.838372
  H      -7.051323     -1.985485      1.313579
  H      -8.266585     -1.253898      2.379930
  H      -6.344902     -1.782673      3.720229
  H      -8.533190     -3.862810      4.237627
  H      -8.580637     -2.169079      4.711931
  H      -6.857022     -2.404668      6.350860
  H      -6.180224     -3.797457      5.519384
  H      -8.388541     -5.740975      5.309543
  H      -9.118471     -7.436123      6.927111
  H      -8.379243     -8.985897      8.393644
  H      -8.946701    -10.722752     10.064087
  H      -9.809211    -10.070658     12.311785
  H     -10.134315     -7.660787     12.851399
  H      -9.606155     -5.926712     11.168912
  H      -7.899841     -4.871129     10.168278
  H      -7.194081     -3.156250      8.540251
  H      -1.242350     -4.730136      5.667200
  H      -1.051970     -4.648529      7.435115
  H      -1.550707     -6.168167      6.674633
  H      -3.118383     -3.523764      6.708367
  H      -3.525692     -4.156193      8.822282
  H      -4.854498     -4.959708      8.011658
  H      -2.250575     -6.233490      9.027505
  H      -3.453823     -7.149867      8.123473
  H      -2.928840     -5.154856     11.252491
  H      -4.227385     -5.500499     13.322262
  H      -6.662493     -9.250095     13.363348
  H      -7.984101     -9.606897     15.423604
  H      -8.465789     -7.712493     16.944812
  H      -7.604203     -5.455910     16.376514
  H      -6.289171     -5.096723     14.311805
  H      -6.750245     -8.322906     11.261400
  H      -5.458142     -7.970059      9.195228
  N      -4.074863     -2.172523      4.738607
  N      -3.992607     -1.056889      5.244301
  H      -3.449480     -0.380404      4.663933
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.043109183864
  N      -2.635925     -3.885728      2.886514
  C      -2.403837     -5.086510      2.077689
  C      -3.062162     -6.285791      2.738514
  N      -4.430672     -5.909035      3.177141
  C      -5.381371     -5.811508      2.042026
  C      -6.497651     -4.854961      2.416013
  N      -5.918439     -3.702320      3.109945
  Mo     -4.205605     -3.849458      4.078247
  N      -3.872452     -5.049771      5.622767
  C      -4.196749     -6.468020      5.556333
  C      -4.956822     -6.759142      4.272014
  H      -4.826893     -6.760471      6.413249
  H      -3.273729     -7.071815      5.625374
  H      -6.015157     -6.495502      4.405989
  H      -4.904169     -7.827237      4.001524
  H      -7.015537     -4.536825      1.497134
  H      -7.256224     -5.354177      3.046843
  H      -4.828935     -5.408266      1.183245
  H      -5.763863     -6.809088      1.768830
  H      -1.324574     -5.290321      1.986125
  H      -2.783829     -4.945993      1.047728
  H      -2.495088     -6.571334      3.633549
  H      -3.096173     -7.153572      2.058570
  C      -0.559339     -2.838371      1.934230
  C      -2.006541     -2.640861      2.382991
  C      -2.881717     -1.984093      1.301880
  C      -2.580842     -0.494212      1.075257
  C      -3.680127      0.167848      0.284755
  C      -4.903572      0.474088      0.900464
  C      -5.957493      1.026188      0.177594
  C      -5.827512      1.298468     -1.196993
  C      -6.947944      1.879637     -1.968547
  C      -6.712095      2.800396     -3.004937
  C      -7.768592      3.345467     -3.733529
  C      -9.083948      2.979331     -3.444980
  C      -9.333742      2.065194     -2.418286
  C      -8.277356      1.522888     -1.687510
  C      -4.598731      0.998841     -1.809602
  C      -3.546923      0.442014     -1.081905
  C      -7.615720     -2.118311      2.154562
  C      -6.863582     -2.594708      3.396918
  C      -7.824688     -2.979538      4.541506
  C      -7.080532     -3.304241      5.833769
  C      -7.696836     -4.282336      6.794843
  C      -8.254107     -5.492055      6.356836
  C      -8.692545     -6.452987      7.262865
  C      -8.589952     -6.246668      8.650628
  C      -9.015188     -7.276236      9.618480
  C      -8.882692     -8.640002      9.317681
  C      -9.233878     -9.610804     10.248955
  C      -9.727865     -9.238310     11.501526
  C      -9.875010     -7.887558     11.810715
  C      -9.525159     -6.918377     10.878856
  C      -8.043005     -5.030238      9.087646
  C      -7.609892     -4.068825      8.177576
  C      -1.605911     -5.085130      6.650635
  C      -3.057625     -4.614859      6.776336
  C      -3.727161     -4.972804      8.131328
  C      -3.322758     -6.305273      8.788144
  C      -4.109138     -6.547702     10.050588
  C      -3.779061     -5.883513     11.241428
  C      -4.522638     -6.077059     12.402811
  C      -5.624197     -6.951901     12.419754
  C      -6.416675     -7.166944     13.649198
  C      -6.980009     -8.424618     13.934417
  C      -7.732517     -8.627768     15.090171
  C      -7.942163     -7.576252     15.986039
  C      -7.389113     -6.320386     15.715920
  C      -6.633660     -6.118934     14.561207
  C      -5.950194     -7.619429     11.227094
  C      -5.210851     -7.412784     10.065066
  H       0.034227     -3.341393      2.710835
  H      -0.099994     -1.858875      1.743838
  H      -0.492404     -3.419904      1.003722
  H      -1.988942     -1.955272      3.245471
  H      -3.932429     -2.074499      1.620980
  H      -2.797531     -2.529960      0.347528
  H      -1.613009     -0.360340      0.569575
  H      -2.497331     -0.002551      2.061262
  H      -5.028530      0.284049      1.970965
  H      -6.888387      1.279403      0.688437
  H      -5.690552      3.112497     -3.223146
  H      -7.562930      4.066324     -4.526726
  H      -9.910334      3.404485     -4.016067
  H     -10.356993      1.765838     -2.191273
  H      -8.482436      0.790203     -0.904573
  H      -4.474425      1.180858     -2.878722
  H      -2.605993      0.208392     -1.586749
  H      -8.368454     -2.846646      1.821863
  H      -6.922603     -1.916198      1.327359
  H      -8.143693     -1.183955      2.387962
  H      -6.244947     -1.755481      3.747119
  H      -8.455792     -3.822443      4.220304
  H      -8.507767     -2.132467      4.703695
  H      -6.796481     -2.379887      6.357459
  H      -6.118735     -3.778031      5.531066
  H      -8.355363     -5.689556      5.287007
  H      -9.138634     -7.373924      6.888021
  H      -8.467161     -8.941529      8.354545
  H      -9.109478    -10.663236     10.000316
  H      -9.992360     -9.996202     12.234577
  H     -10.260319     -7.586284     12.785793
  H      -9.658761     -5.866627     11.126950
  H      -7.924751     -4.847228     10.156731
  H      -7.170757     -3.138949      8.545789
  H      -1.177085     -4.732322      5.701951
  H      -1.006958     -4.670276      7.473935
  H      -1.512500     -6.178540      6.692184
  H      -3.054276     -3.517259      6.724110
  H      -3.482136     -4.162972      8.836607
  H      -4.820203     -4.933949      8.003863
  H      -2.247517     -6.278125      9.024010
  H      -3.471277     -7.151926      8.101968
  H      -2.913819     -5.215599     11.262548
  H      -4.225804     -5.568561     13.321766
  H      -6.811026     -9.256614     13.249098
  H      -8.149964     -9.615971     15.298427
  H      -8.530022     -7.735288     16.891413
  H      -7.551404     -5.490619     16.406098
  H      -6.224089     -5.128474     14.349235
  H      -6.813270     -8.285445     11.200752
  H      -5.499922     -7.934163      9.148634
  N      -3.994867     -2.153870      4.754360
  N      -3.907050     -1.041443      5.262719
  H      -3.376269     -0.363285      4.673861
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.042255747017
  N      -2.626254     -3.938500      2.857165
  C      -2.377436     -5.145443      2.063896
  C      -3.038253     -6.338870      2.730271
  N      -4.413192     -5.962151      3.147360
  C      -5.348768     -5.873035      1.998950
  C      -6.474368     -4.921502      2.352680
  N      -5.910631     -3.768243      3.056280
  Mo     -4.204611     -3.898219      4.033661
  N      -3.894892     -5.076602      5.594158
  C      -4.210198     -6.496611      5.536649
  C      -4.950721     -6.802636      4.243452
  H      -4.853179     -6.783799      6.386009
  H      -3.285512     -7.096850      5.625659
  H      -6.012144     -6.540621      4.360372
  H      -4.891076     -7.873014      3.984988
  H      -6.977158     -4.606578      1.425533
  H      -7.241433     -5.423737      2.970870
  H      -4.787069     -5.470305      1.146156
  H      -5.724202     -6.872810      1.723094
  H      -1.296155     -5.346362      1.989117
  H      -2.744911     -5.018911      1.027224
  H      -2.480342     -6.611008      3.635817
  H      -3.059014     -7.214628      2.059656
  C      -0.546050     -2.896941      1.910211
  C      -1.993917     -2.695802      2.356385
  C      -2.867403     -2.036749      1.275171
  C      -2.548736     -0.552430      1.036389
  C      -3.660666      0.128271      0.278978
  C      -4.855585      0.465740      0.934411
  C      -5.915089      1.054341      0.248091
  C      -5.822902      1.325374     -1.130108
  C      -6.947141      1.955275     -1.859370
  C      -6.704079      2.854117     -2.915543
  C      -7.766275      3.452076     -3.597373
  C      -9.096095      3.164955     -3.237791
  C      -9.353118      2.273212     -2.190668
  C      -8.290048      1.675223     -1.509640
  C      -4.626326      0.984777     -1.785035
  C      -3.566165      0.398086     -1.092249
  C      -7.579720     -2.175352      2.054277
  C      -6.858386     -2.656532      3.317975
  C      -7.843478     -3.042171      4.445000
  C      -7.114296     -3.340652      5.758757
  C      -7.738965     -4.302979      6.732832
  C      -8.269585     -5.535474      6.312775
  C      -8.691076     -6.492388      7.233633
  C      -8.597625     -6.259055      8.618745
  C      -8.969065     -7.304203      9.601340
  C      -8.757181     -8.670958      9.319699
  C      -9.024927     -9.660368     10.278037
  C      -9.518183     -9.303997     11.537081
  C      -9.752533     -7.950498     11.824007
  C      -9.483825     -6.962534     10.865832
  C      -8.088384     -5.013348      9.038007
  C      -7.671022     -4.057549      8.113419
  C      -1.649914     -5.077604      6.666648
  C      -3.107912     -4.619513      6.757578
  C      -3.797302     -4.959129      8.108134
  C      -3.378130     -6.266306      8.803611
  C      -4.169501     -6.490397     10.067210
  C      -3.880606     -5.765767     11.233926
  C      -4.626095     -5.946810     12.396648
  C      -5.684784     -6.872996     12.441707
  C      -6.473283     -7.080890     13.675594
  C      -6.961729     -8.346198     14.016404
  C      -7.707624     -8.543361     15.178001
  C      -7.987596     -7.478577     16.023180
  C      -7.510625     -6.215065     15.696896
  C      -6.759617     -6.019064     14.537698
  C      -5.968728     -7.601715     11.273734
  C      -5.231712     -7.403874     10.107830
  H       0.046279     -3.396035      2.690843
  H      -0.086616     -1.918291      1.714038
  H      -0.478447     -3.484445      0.983142
  H      -1.977254     -2.009493      3.218001
  H      -3.916553     -2.112058      1.603713
  H      -2.795676     -2.590794      0.324128
  H      -1.595007     -0.436622      0.501070
  H      -2.426614     -0.060417      2.018706
  H      -4.951792      0.277129      2.008704
  H      -6.820007      1.338187      0.791156
  H      -5.670288      3.107518     -3.186856
  H      -7.554596      4.154862     -4.407197
  H      -9.927583      3.634113     -3.769884
  H     -10.388448      2.036715     -1.906698
  H      -8.502831      0.962546     -0.707886
  H      -4.531168      1.167422     -2.857425
  H      -2.648028      0.141279     -1.627826
  H      -8.325336     -2.902269      1.696817
  H      -6.861922     -1.968687      1.244348
  H      -8.115435     -1.241530      2.279204
  H      -6.245706     -1.819401      3.684738
  H      -8.453084     -3.899622      4.117106
  H      -8.547243     -2.203062      4.584826
  H      -6.847132     -2.402547      6.269663
  H      -6.142876     -3.819469      5.479981
  H      -8.352247     -5.760357      5.245094
  H      -9.107799     -7.437672      6.871862
  H      -8.332913     -8.959671      8.355407
  H      -8.830589    -10.714922     10.046515
  H      -9.713129    -10.076713     12.294147
  H     -10.136873     -7.661495     12.804377
  H      -9.678787     -5.910277     11.101002
  H      -7.973462     -4.809952     10.104504
  H      -7.251486     -3.110730      8.468353
  H      -1.203966     -4.730215      5.722885
  H      -1.072262     -4.650254      7.497806
  H      -1.548314     -6.169569      6.720184
  H      -3.112082     -3.523031      6.687306
  H      -3.578766     -4.130378      8.798804
  H      -4.887176     -4.943558      7.962461
  H      -2.307324     -6.212986      9.046551
  H      -3.505576     -7.133131      8.139045
  H      -3.046435     -5.059266     11.235073
  H      -4.360053     -5.390565     13.297068
  H      -6.737018     -9.188347     13.371944
  H      -8.064801     -9.536965     15.430419
  H      -8.571040     -7.633254     16.932669
  H      -7.728034     -5.374965     16.347095
  H      -6.410008     -5.023510     14.282002
  H      -6.798567     -8.309203     11.268373
  H      -5.488160     -7.974025      9.210369
  N      -4.010923     -2.192258      4.693095
  N      -3.931165     -1.075484      5.191838
  H      -3.423316     -0.390697      4.589445
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.043191844085
  N      -2.603222     -3.923685      2.850183
  C      -2.339979     -5.124633      2.053654
  C      -2.996474     -6.326007      2.711989
  N      -4.375895     -5.961221      3.124725
  C      -5.306801     -5.867555      1.974214
  C      -6.442436     -4.929938      2.336152
  N      -5.890967     -3.781662      3.056749
  Mo     -4.181127     -3.904360      4.024671
  N      -3.871922     -5.090150      5.578794
  C      -4.182421     -6.510221      5.511132
  C      -4.915706     -6.810250      4.212454
  H      -4.828143     -6.805290      6.355485
  H      -3.256341     -7.108143      5.599386
  H      -5.978745     -6.553359      4.326735
  H      -4.850983     -7.879011      3.947731
  H      -6.943287     -4.606813      1.410511
  H      -7.207869     -5.447195      2.944832
  H      -4.745825     -5.450110      1.127664
  H      -5.673495     -6.867786      1.685798
  H      -1.256540     -5.317898      1.984277
  H      -2.701894     -4.997025      1.015157
  H      -2.440975     -6.597318      3.619336
  H      -3.006689     -7.199310      2.037376
  C      -0.525648     -2.853433      1.926272
  C      -1.978622     -2.671409      2.365105
  C      -2.850689     -2.008804      1.285063
  C      -2.542049     -0.519698      1.063536
  C      -3.659488      0.160742      0.314745
  C      -4.860808      0.470732      0.971171
  C      -5.930669      1.042480      0.287578
  C      -5.839910      1.331370     -1.086912
  C      -6.976321      1.936791     -1.816388
  C      -6.760422      2.863467     -2.848872
  C      -7.833257      3.433650     -3.535344
  C      -9.145858      3.087490     -3.207558
  C      -9.375856      2.167308     -2.184685
  C      -8.302901      1.599904     -1.495913
  C      -4.633382      1.027184     -1.740423
  C      -3.565567      0.450508     -1.052148
  C      -7.563011     -2.193778      2.056408
  C      -6.843539     -2.676339      3.319252
  C      -7.829836     -3.075705      4.439661
  C      -7.102701     -3.371042      5.753932
  C      -7.732023     -4.335172      6.723092
  C      -8.259294     -5.567297      6.298254
  C      -8.697975     -6.519266      7.215192
  C      -8.625039     -6.281824      8.601266
  C      -9.029103     -7.314346      9.580366
  C      -8.837753     -8.684030      9.306988
  C      -9.149000     -9.660580     10.257798
  C      -9.664386     -9.288144     11.501505
  C      -9.875452     -7.931514     11.781280
  C      -9.564015     -6.956614     10.830481
  C      -8.114003     -5.039252      9.025169
  C      -7.680049     -4.088001      8.104331
  C      -1.627910     -5.115385      6.650708
  C      -3.082112     -4.641195      6.743328
  C      -3.773276     -4.977787      8.093081
  C      -3.393197     -6.309413      8.768736
  C      -4.173925     -6.511173     10.043483
  C      -3.826105     -5.820961     11.215703
  C      -4.557849     -5.982749     12.390716
  C      -5.667996     -6.847640     12.440249
  C      -6.445274     -7.030394     13.686317
  C      -7.035260     -8.274099     13.990527
  C      -7.770446     -8.447270     15.163657
  C      -7.934054     -7.379055     16.060524
  C      -7.353776     -6.136940     15.772107
  C      -6.617321     -5.965488     14.598590
  C      -6.014271     -7.538324     11.265243
  C      -5.284068     -7.366408     10.089967
  H       0.068165     -3.350734      2.706483
  H      -0.076039     -1.869148      1.739212
  H      -0.447049     -3.434410      0.996037
  H      -1.974233     -1.993443      3.233879
  H      -3.901375     -2.094720      1.606374
  H      -2.769243     -2.553799      0.330101
  H      -1.590074     -0.390419      0.527682
  H      -2.422128     -0.039359      2.051339
  H      -4.955173      0.268747      2.042709
  H      -6.842482      1.299811      0.830290
  H      -5.740814      3.161810     -3.096553
  H      -7.642557      4.159427     -4.325457
  H      -9.985313      3.532773     -3.745359
  H     -10.397182      1.883711     -1.926625
  H      -8.494429      0.863161     -0.715436
  H      -4.538501      1.223436     -2.810206
  H      -2.642205      0.216168     -1.588406
  H      -8.303773     -2.922661      1.693716
  H      -6.845285     -1.981087      1.249267
  H      -8.103493     -1.263496      2.284776
  H      -6.237379     -1.838520      3.695068
  H      -8.427545     -3.939375      4.105650
  H      -8.544177     -2.246558      4.580030
  H      -6.843402     -2.432519      6.267211
  H      -6.128841     -3.844756      5.480411
  H      -8.330405     -5.793181      5.229822
  H      -9.116794     -7.461079      6.849097
  H      -8.399522     -8.985974      8.354061
  H      -8.973160    -10.717713     10.031840
  H      -9.894541    -10.050652     12.252137
  H     -10.276403     -7.629917     12.749777
  H      -9.743965     -5.901671     11.058538
  H      -8.015597     -4.832176     10.093083
  H      -7.265767     -3.140452      8.463352
  H      -1.177875     -4.765622      5.710070
  H      -1.045782     -4.699710      7.485536
  H      -1.538433     -6.209365      6.696438
  H      -3.074039     -3.544277      6.676060
  H      -3.524810     -4.163336      8.792307
  H      -4.865797     -4.927730      7.952749
  H      -2.313759     -6.302539      8.994875
  H      -3.567958     -7.164588      8.097987
  H      -2.953968     -5.159955     11.212502
  H      -4.244185     -5.456620     13.295601
  H      -6.901309     -9.119893     13.305580
  H      -8.209763     -9.424930     15.385677
  H      -8.507409     -7.514870     16.980281
  H      -7.478795     -5.294368     16.463707
  H      -6.186031     -4.985092     14.373450
  H      -6.884491     -8.196682     11.262763
  H      -5.587370     -7.906910      9.188017
  N      -4.001780     -2.199456      4.699841
  N      -3.928008     -1.084683      5.205057
  H      -3.444708     -0.387416      4.594664
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.041941113843
  N      -2.549251     -3.908833      2.822324
  C      -2.313776     -5.111133      2.017538
  C      -2.962060     -6.309390      2.691524
  N      -4.326376     -5.933948      3.144846
  C      -5.291785     -5.830115      2.022692
  C      -6.411029     -4.885332      2.421768
  N      -5.831331     -3.740836      3.125515
  Mo     -4.094885     -3.882845      4.042338
  N      -3.753718     -5.074989      5.587519
  C      -4.069959     -6.496543      5.521346
  C      -4.840402     -6.788505      4.243471
  H      -4.695109     -6.794707      6.380108
  H      -3.145548     -7.097391      5.582748
  H      -5.898048     -6.530145      4.389918
  H      -4.785788     -7.856429      3.971584
  H      -6.940402     -4.558584      1.512450
  H      -7.158880     -5.398436      3.052841
  H      -4.754376     -5.413920      1.161264
  H      -5.672839     -6.825906      1.744746
  H      -1.235543     -5.312335      1.919299
  H      -2.700954     -4.978527      0.989648
  H      -2.384393     -6.586598      3.581965
  H      -2.998480     -7.181302      2.018098
  C      -0.500338     -2.847067      1.830490
  C      -1.933803     -2.657102      2.315744
  C      -2.835599     -1.995028      1.261710
  C      -2.529959     -0.507819      1.016786
  C      -3.672889      0.162753      0.297862
  C      -4.853691      0.478848      0.988752
  C      -5.954117      1.020604      0.328925
  C      -5.914969      1.274213     -1.055557
  C      -7.088821      1.829751     -1.764266
  C      -6.931082      2.733746     -2.832419
  C      -8.037510      3.246658     -3.507953
  C      -9.325813      2.864360     -3.134090
  C      -9.498430      1.967887     -2.073865
  C      -8.392056      1.458432     -1.395632
  C      -4.725847      0.972353     -1.742101
  C      -3.627778      0.424875     -1.077323
  C      -7.526598     -2.148074      2.191730
  C      -6.767355     -2.629214      3.420570
  C      -7.712269     -3.015120      4.574431
  C      -6.956433     -3.334694      5.854517
  C      -7.582772     -4.300074      6.822175
  C      -8.162493     -5.497039      6.390207
  C      -8.641410     -6.432475      7.300159
  C      -8.551913     -6.216628      8.686756
  C      -9.047401     -7.201449      9.658664
  C      -9.013015     -8.564774      9.366765
  C      -9.462038     -9.486072     10.288516
  C      -9.951277     -9.064334     11.525964
  C      -9.991659     -7.715048     11.830807
  C      -9.548593     -6.795106     10.906643
  C      -7.968692     -5.021412      9.117385
  C      -7.501829     -4.080997      8.202887
  C      -1.499939     -5.087746      6.652339
  C      -2.958389     -4.629505      6.752212
  C      -3.648778     -4.986464      8.095438
  C      -3.251993     -6.310850      8.771650
  C      -4.075559     -6.547542     10.009852
  C      -3.814444     -5.846194     11.195288
  C      -4.606344     -6.025704     12.325108
  C      -5.687574     -6.923680     12.316083
  C      -6.537035     -7.118172     13.508507
  C      -7.088608     -8.375605     13.812043
  C      -7.902527     -8.559551     14.926759
  C      -8.186462     -7.489127     15.763199
  C      -7.645344     -6.233335     15.474960
  C      -6.828498     -6.050742     14.361667
  C      -5.941133     -7.631271     11.130287
  C      -5.154592     -7.438026      9.999338
  H       0.114003     -3.347260      2.590676
  H      -0.050504     -1.864786      1.627647
  H      -0.456165     -3.429228      0.901016
  H      -1.898093     -1.976472      3.179845
  H      -3.874185     -2.073725      1.616521
  H      -2.787486     -2.548580      0.308916
  H      -1.597417     -0.385406      0.446336
  H      -2.375380     -0.017707      1.995557
  H      -4.909925      0.298250      2.067745
  H      -6.851921      1.275716      0.896251
  H      -5.930147      3.057241     -3.118973
  H      -7.891373      3.954021     -4.328182
  H     -10.191121      3.262711     -3.664850
  H     -10.500350      1.656019     -1.780460
  H      -8.538551      0.737124     -0.587343
  H      -4.670747      1.140525     -2.819739
  H      -2.721493      0.184663     -1.640440
  H      -8.282221     -2.872523      1.866270
  H      -6.845643     -1.947557      1.359478
  H      -8.046602     -1.212018      2.433404
  H      -6.146497     -1.792773      3.769372
  H      -8.332395     -3.867133      4.262404
  H      -8.401653     -2.179186      4.741286
  H      -6.667402     -2.409062      6.371224
  H      -6.005972     -3.813623      5.548897
  H      -8.260132     -5.698230      5.321638
  H      -9.114078     -7.335700      6.927766
  H      -8.609134     -8.905562      8.412859
  H      -9.422660    -10.537160     10.042806
  H     -10.295040     -9.782499     12.249325
  H     -10.370608     -7.375648     12.794762
  H      -9.606081     -5.742121     11.147530
  H      -7.860958     -4.831147     10.185907
  H      -7.051813     -3.157752      8.567589
  H      -1.055568     -4.725380      5.714597
  H      -0.920791     -4.673780      7.490620
  H      -1.399555     -6.181044      6.686792
  H      -2.961197     -3.532461      6.696592
  H      -3.427145     -4.170770      8.801142
  H      -4.737855     -4.961433      7.941890
  H      -2.185276     -6.277498      9.036528
  H      -3.381372     -7.161616      8.088640
  H      -2.969995     -5.154662     11.235806
  H      -4.365305     -5.484296     13.239694
  H      -6.863016     -9.222081     13.173751
  H      -8.312860     -9.547182     15.147511
  H      -8.824048     -7.633059     16.634997
  H      -7.866769     -5.389075     16.117382
  H      -6.431530     -5.059923     14.133238
  H      -6.789290     -8.313609     11.079882
  H      -5.392094     -7.985485      9.084863
  N      -3.874373     -2.185150      4.714124
  N      -3.777634     -1.074933      5.219374
  H      -3.304138     -0.379322      4.603219
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.043864155601
  N      -2.571782     -3.919597      2.828653
  C      -2.317577     -5.121521      2.030609
  C      -2.972783     -6.319851      2.695796
  N      -4.344996     -5.947645      3.125187
  C      -5.290276     -5.847031      1.986432
  C      -6.419987     -4.908577      2.366767
  N      -5.857511     -3.763982      3.083645
  Mo     -4.134778     -3.897801      4.024119
  N      -3.818686     -5.083359      5.577543
  C      -4.128852     -6.504793      5.507970
  C      -4.875227     -6.800621      4.215769
  H      -4.767525     -6.804180      6.356205
  H      -3.202630     -7.102675      5.585666
  H      -5.936119     -6.543556      4.340951
  H      -4.813363     -7.868669      3.946873
  H      -6.933242     -4.582510      1.448554
  H      -7.177699     -5.426781      2.983052
  H      -4.738941     -5.427160      1.135378
  H      -5.662445     -6.844433      1.699170
  H      -1.236435     -5.318977      1.951914
  H      -2.687284     -4.993187      0.995286
  H      -2.409089     -6.592750      3.597199
  H      -2.995253     -7.193675      2.023303
  C      -0.507335     -2.858919      1.868723
  C      -1.950052     -2.668884      2.333331
  C      -2.838279     -2.006977      1.266563
  C      -2.525874     -0.520979      1.026067
  C      -3.657973      0.157367      0.298337
  C      -4.842813      0.477742      0.978728
  C      -5.928475      1.039760      0.313081
  C      -5.871913      1.305346     -1.067507
  C      -7.028443      1.891194     -1.779850
  C      -6.842347      2.800507     -2.837120
  C      -7.933779      3.346963     -3.511586
  C      -9.235889      2.995332     -3.145212
  C      -9.436426      2.093605     -2.095921
  C      -8.344621      1.548894     -1.420455
  C      -4.681545      0.991808     -1.745193
  C      -3.596699      0.427812     -1.073933
  C      -7.536767     -2.171453      2.110206
  C      -6.803384     -2.655798      3.360381
  C      -7.773974     -3.049389      4.495015
  C      -7.035795     -3.357307      5.795886
  C      -7.668861     -4.319458      6.764250
  C      -8.229937     -5.531449      6.337412
  C      -8.693320     -6.472865      7.251846
  C      -8.607673     -6.247606      8.637439
  C      -9.049748     -7.263734      9.613799
  C      -8.928990     -8.633675      9.327520
  C      -9.288850     -9.595495     10.270093
  C      -9.780710     -9.207548     11.519529
  C      -9.917243     -7.850357     11.814231
  C      -9.559241     -6.890172     10.870836
  C      -8.054591     -5.029821      9.062968
  C      -7.600587     -4.086326      8.144492
  C      -1.578549     -5.096620      6.662028
  C      -3.036648     -4.633538      6.748207
  C      -3.732228     -4.978941      8.092472
  C      -3.338145     -6.301969      8.774025
  C      -4.138758     -6.520583     10.032124
  C      -3.841100     -5.812296     11.205991
  C      -4.600172     -5.982541     12.360749
  C      -5.686448     -6.875941     12.388614
  C      -6.495338     -7.064903     13.611630
  C      -7.045636     -8.319441     13.926441
  C      -7.813544     -8.498533     15.075724
  C      -8.050215     -7.425795     15.937894
  C      -7.510696     -6.172726     15.638172
  C      -6.741253     -5.994935     14.488851
  C      -5.979607     -7.587726     11.213213
  C      -5.224141     -7.405471     10.057447
  H       0.097049     -3.358273      2.638879
  H      -0.055820     -1.876945      1.671546
  H      -0.448608     -3.442139      0.939154
  H      -1.927383     -1.988695      3.199241
  H      -3.882395     -2.084234      1.608866
  H      -2.778351     -2.560350      0.314435
  H      -1.587862     -0.402631      0.464230
  H      -2.377056     -0.032635      2.006028
  H      -4.912820      0.288554      2.054538
  H      -6.827717      1.302908      0.873413
  H      -5.830448      3.101757     -3.115923
  H      -7.766091      4.058129     -4.323243
  H     -10.089814      3.421718     -3.673717
  H     -10.449698      1.806366     -1.807522
  H      -8.513106      0.825690     -0.619010
  H      -4.612923      1.170301     -2.819819
  H      -2.686999      0.184806     -1.628945
  H      -8.284498     -2.896855      1.760197
  H      -6.831566     -1.963715      1.293778
  H      -8.067411     -1.237969      2.343875
  H      -6.191857     -1.818456      3.726444
  H      -8.379942     -3.908026      4.169038
  H      -8.478465     -2.218252      4.646909
  H      -6.763291     -2.424916      6.311236
  H      -6.071870     -3.833841      5.509495
  H      -8.314964     -5.746069      5.269404
  H      -9.143842     -7.394766      6.884056
  H      -8.512260     -8.949114      8.368977
  H      -9.171357    -10.653237     10.032348
  H     -10.050151     -9.958766     12.263095
  H     -10.298058     -7.536907     12.787888
  H      -9.683352     -5.833962     11.109775
  H      -7.944110     -4.834358     10.130071
  H      -7.159044     -3.155732      8.505216
  H      -1.125518     -4.740139      5.725810
  H      -1.004763     -4.680497      7.502295
  H      -1.481996     -6.189979      6.702828
  H      -3.035554     -3.536666      6.685108
  H      -3.502702     -4.160418      8.792641
  H      -4.823000     -4.947143      7.942412
  H      -2.265514     -6.275452      9.020258
  H      -3.485759     -7.158096      8.100239
  H      -2.989712     -5.126809     11.219417
  H      -4.327356     -5.439100     13.266958
  H      -6.855001     -9.168296     13.268981
  H      -8.223094     -9.483775     15.305275
  H      -8.649925     -7.566435     16.838469
  H      -7.694050     -5.326471     16.301748
  H      -6.342996     -5.006466     14.253719
  H      -6.830699     -8.268712     11.193039
  H      -5.488923     -7.959813      9.153258
  N      -3.936682     -2.194971      4.698182
  N      -3.851631     -1.081893      5.204330
  H      -3.372110     -0.385742      4.596698
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.043898131259
  N      -2.518465     -3.958724      2.787802
  C      -2.247078     -5.162120      1.998711
  C      -2.893495     -6.362292      2.669069
  N      -4.271438     -5.999911      3.088021
  C      -5.210037     -5.911562      1.942960
  C      -6.353066     -4.986454      2.314980
  N      -5.807660     -3.837230      3.036047
  Mo     -4.083885     -3.946551      3.977490
  N      -3.774790     -5.117386      5.540045
  C      -4.070579     -6.541216      5.476062
  C      -4.802277     -6.850948      4.178988
  H      -4.714342     -6.841671      6.320040
  H      -3.139228     -7.130447      5.565876
  H      -5.866562     -6.602171      4.293617
  H      -4.728651     -7.919595      3.916715
  H      -6.862324     -4.665837      1.393564
  H      -7.110053     -5.513194      2.925469
  H      -4.657925     -5.485886      1.095120
  H      -5.569132     -6.914095      1.653734
  H      -1.162891     -5.349383      1.928147
  H      -2.611888     -5.044892      0.960170
  H      -2.331882     -6.622516      3.575619
  H      -2.903453     -7.241605      2.002813
  C      -0.466205     -2.878623      1.819731
  C      -1.906738     -2.702527      2.295187
  C      -2.808683     -2.038914      1.241798
  C      -2.501616     -0.551556      1.004142
  C      -3.659214      0.136637      0.325836
  C      -4.819271      0.447391      1.053256
  C      -5.927280      1.022859      0.435737
  C      -5.918535      1.313800     -0.941890
  C      -7.097365      1.920149     -1.601506
  C      -6.942636      2.851875     -2.640373
  C      -8.056071      3.421944     -3.260927
  C      -9.349267      3.071056     -2.859083
  C      -9.518559      2.146196     -1.828621
  C      -8.404758      1.578581     -1.206051
  C      -4.752968      1.009634     -1.666880
  C      -3.646113      0.430317     -1.044079
  C      -7.486558     -2.257105      2.037941
  C      -6.762792     -2.733734      3.298393
  C      -7.741121     -3.133516      4.423967
  C      -7.008170     -3.414969      5.737729
  C      -7.641966     -4.364430      6.719019
  C      -8.182234     -5.596132      6.310487
  C      -8.648693     -6.522359      7.239631
  C      -8.587498     -6.260997      8.622276
  C      -9.038860     -7.257595      9.613986
  C      -8.908803     -8.635021      9.361195
  C      -9.281726     -9.577474     10.316772
  C      -9.796059     -9.162582     11.545897
  C      -9.941803     -7.797807     11.807209
  C      -9.570444     -6.857043     10.851115
  C      -8.054662     -5.023314      9.029651
  C      -7.596491     -4.096234      8.096488
  C      -1.553949     -5.111053      6.661471
  C      -3.014576     -4.651422      6.717587
  C      -3.732454     -4.981049      8.054953
  C      -3.353049     -6.297443      8.759041
  C      -4.167265     -6.492076     10.013030
  C      -3.884479     -5.757401     11.174806
  C      -4.656974     -5.903389     12.324346
  C      -5.742257     -6.798486     12.359613
  C      -6.568387     -6.958224     13.575666
  C      -7.131515     -8.203552     13.910058
  C      -7.919346     -8.354208     15.050318
  C      -8.164260     -7.261810     15.883199
  C      -7.611245     -6.017771     15.564479
  C      -6.821816     -5.868378     14.424385
  C      -6.019528     -7.537916     11.197047
  C      -5.250925     -7.379559     10.045814
  H       0.148195     -3.374731      2.583780
  H      -0.024488     -1.892436      1.622253
  H      -0.409565     -3.458854      0.888335
  H      -1.882643     -2.027340      3.165046
  H      -3.847397     -2.118820      1.598261
  H      -2.761393     -2.588855      0.287361
  H      -1.584110     -0.428427      0.410211
  H      -2.316191     -0.073883      1.983416
  H      -4.851382      0.241527      2.128326
  H      -6.805370      1.279970      1.032797
  H      -5.937790      3.153820     -2.945128
  H      -7.912645      4.151523     -4.057444
  H     -10.220535      3.516266     -3.345430
  H     -10.524623      1.859457     -1.512732
  H      -8.549782      0.838597     -0.418596
  H      -4.721098      1.208454     -2.740372
  H      -2.755997      0.196871     -1.635146
  H      -8.226150     -2.987708      1.679646
  H      -6.772652     -2.046054      1.228647
  H      -8.026748     -1.326315      2.264732
  H      -6.160904     -1.891675      3.670283
  H      -8.327789     -4.006852      4.097208
  H      -8.464527     -2.312301      4.561035
  H      -6.750360     -2.469791      6.240409
  H      -6.036206     -3.889611      5.467107
  H      -8.247476     -5.839130      5.245416
  H      -9.085318     -7.459855      6.885617
  H      -8.475377     -8.971353      8.418868
  H      -9.157801    -10.641199     10.104673
  H     -10.077722     -9.898063     12.298538
  H     -10.340477     -7.463289     12.764542
  H      -9.703062     -5.794723     11.063523
  H      -7.965057     -4.798024     10.095191
  H      -7.172917     -3.148339      8.443383
  H      -1.084180     -4.760900      5.730450
  H      -0.996572     -4.687221      7.508311
  H      -1.455654     -6.203681      6.712804
  H      -3.015611     -3.555508      6.640197
  H      -3.511737     -4.154880      8.748740
  H      -4.821042     -4.948279      7.888702
  H      -2.282316     -6.273844      9.014320
  H      -3.499929     -7.162820      8.096288
  H      -3.034620     -5.069398     11.182780
  H      -4.395898     -5.338542     13.221113
  H      -6.935673     -9.067541     13.275247
  H      -8.339142     -9.332551     15.295069
  H      -8.779932     -7.380192     16.776440
  H      -7.800474     -5.156404     16.205282
  H      -6.414356     -4.886543     14.173309
  H      -6.869330     -8.221179     11.182166
  H      -5.504159     -7.954524      9.150776
  N      -3.909001     -2.237596      4.641693
  N      -3.836295     -1.121866      5.143100
  H      -3.400591     -0.409133      4.513754
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.044148025524
  N      -2.509463     -3.954559      2.776602
  C      -2.236491     -5.155283      1.985314
  C      -2.886029     -6.356258      2.651021
  N      -4.261991     -5.992048      3.072186
  C      -5.201223     -5.893243      1.929043
  C      -6.344221     -4.972650      2.312803
  N      -5.798186     -3.830567      3.043983
  Mo     -4.070652     -3.947830      3.971449
  N      -3.768378     -5.126501      5.530463
  C      -4.064993     -6.549693      5.456703
  C      -4.795465     -6.849646      4.156781
  H      -4.710095     -6.855936      6.297488
  H      -3.134365     -7.139836      5.543205
  H      -5.859143     -6.599910      4.270884
  H      -4.723028     -7.916792      3.887309
  H      -6.855711     -4.643297      1.394911
  H      -7.099792     -5.506402      2.919183
  H      -4.650250     -5.458446      1.085093
  H      -5.559667     -6.892847      1.630523
  H      -1.152812     -5.343530      1.916427
  H      -2.598215     -5.034788      0.946143
  H      -2.325396     -6.620640      3.557097
  H      -2.898762     -7.233481      1.982378
  C      -0.458575     -2.873962      1.805981
  C      -1.897678     -2.697248      2.286963
  C      -2.801871     -2.031297      1.236604
  C      -2.486422     -0.547006      0.988090
  C      -3.647274      0.145817      0.321144
  C      -4.796237      0.467480      1.060124
  C      -5.909312      1.041453      0.452104
  C      -5.917466      1.318836     -0.927511
  C      -7.103841      1.917360     -1.578701
  C      -6.962703      2.838014     -2.631273
  C      -8.082909      3.396651     -3.247353
  C      -9.369351      3.045363     -2.826870
  C      -9.525142      2.132236     -1.781733
  C      -8.404597      1.575838     -1.163991
  C      -4.762254      1.005743     -1.663957
  C      -3.649796      0.429236     -1.050230
  C      -7.474903     -2.241266      2.059429
  C      -6.751187     -2.728032      3.314790
  C      -7.728654     -3.135332      4.438043
  C      -6.996882     -3.425663      5.748472
  C      -7.636948     -4.378498      6.721593
  C      -8.190204     -5.599830      6.303871
  C      -8.664996     -6.529534      7.225293
  C      -8.597308     -6.283877      8.608924
  C      -9.052096     -7.289164      9.591831
  C      -8.938139     -8.664367      9.319172
  C      -9.312333     -9.616743     10.266798
  C      -9.811132     -9.214314     11.508264
  C      -9.940115     -7.851886     11.789735
  C      -9.568149     -6.901072     10.841359
  C      -8.050433     -5.056966      9.025325
  C      -7.585862     -4.125226      8.099853
  C      -1.555686     -5.134343      6.668631
  C      -3.015104     -4.667226      6.715150
  C      -3.742364     -4.995227      8.047562
  C      -3.371648     -6.312198      8.755440
  C      -4.183439     -6.493288     10.013599
  C      -3.899572     -5.742510     11.165103
  C      -4.669403     -5.874326     12.318310
  C      -5.752682     -6.771708     12.368512
  C      -6.575589     -6.915916     13.589090
  C      -7.128096     -8.158267     13.945647
  C      -7.911814     -8.294043     15.090812
  C      -8.163266     -7.189615     15.906810
  C      -7.621176     -5.948269     15.565837
  C      -6.835848     -5.813589     14.420717
  C      -6.030344     -7.528277     11.216779
  C      -5.264975     -7.383219     10.061164
  H       0.158316     -3.371236      2.567348
  H      -0.016962     -1.888077      1.607834
  H      -0.405402     -3.453217      0.873634
  H      -1.869774     -2.024092      3.158462
  H      -3.839253     -2.102917      1.599886
  H      -2.763965     -2.586524      0.284666
  H      -1.576755     -0.434764      0.380357
  H      -2.282268     -0.065503      1.961463
  H      -4.816073      0.270075      2.136644
  H      -6.778918      1.305343      1.057580
  H      -5.962759      3.139070     -2.951375
  H      -7.950120      4.117042     -4.055795
  H     -10.245824      3.481061     -3.310152
  H     -10.525935      1.845388     -1.451497
  H      -8.538897      0.844030     -0.365434
  H      -4.743538      1.194261     -2.739112
  H      -2.768542      0.187687     -1.650303
  H      -8.216727     -2.967556      1.697194
  H      -6.762023     -2.025930      1.251079
  H      -8.011405     -1.311071      2.292609
  H      -6.148075     -1.889199      3.692062
  H      -8.313845     -4.007098      4.106308
  H      -8.452371     -2.317757      4.580633
  H      -6.736754     -2.485299      6.256831
  H      -6.027154     -3.898845      5.476175
  H      -8.258675     -5.832103      5.237623
  H      -9.112479     -7.458161      6.864685
  H      -8.515136     -8.991879      8.367697
  H      -9.201055    -10.678646     10.038983
  H     -10.093922     -9.957606     12.254812
  H     -10.325467     -7.527204     12.757409
  H      -9.686695     -5.840601     11.070662
  H      -7.953206     -4.845260     10.091484
  H      -7.149213     -3.187473      8.453829
  H      -1.076761     -4.782271      5.743307
  H      -1.002527     -4.717017      7.521964
  H      -1.463628     -6.227968      6.715749
  H      -3.010034     -3.571062      6.639974
  H      -3.521224     -4.169226      8.741734
  H      -4.830579     -4.957734      7.876045
  H      -2.299375     -6.295827      9.007978
  H      -3.527293     -7.179740      8.097138
  H      -3.050883     -5.052686     11.162299
  H      -4.407120     -5.296776     13.207060
  H      -6.927040     -9.031504     13.324452
  H      -8.323825     -9.270004     15.352591
  H      -8.775542     -7.296636     16.804190
  H      -7.815390     -5.077547     16.193350
  H      -6.436855     -4.833987     14.152257
  H      -6.878655     -8.213972     11.212995
  H      -5.518566     -7.971137      9.174365
  N      -3.890329     -2.243845      4.648252
  N      -3.813011     -1.131562      5.157472
  H      -3.380542     -0.416635      4.533444
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.044215374728
  N      -2.484219     -3.939678      2.763358
  C      -2.210872     -5.143884      1.977070
  C      -2.861306     -6.340486      2.649140
  N      -4.233000     -5.968700      3.078504
  C      -5.180226     -5.868713      1.940739
  C      -6.322158     -4.951440      2.334162
  N      -5.772580     -3.808862      3.060928
  Mo     -4.036593     -3.931248      3.971385
  N      -3.737933     -5.103812      5.536841
  C      -4.026799     -6.529617      5.460224
  C      -4.761368     -6.830569      4.163626
  H      -4.666565     -6.843552      6.302361
  H      -3.092806     -7.114643      5.540814
  H      -5.824864     -6.584017      4.280971
  H      -4.685544     -7.896770      3.891542
  H      -6.842464     -4.624693      1.420391
  H      -7.071752     -5.487140      2.945238
  H      -4.634817     -5.430234      1.095700
  H      -5.537901     -6.867511      1.641715
  H      -1.127997     -5.333614      1.908072
  H      -2.572704     -5.027893      0.937476
  H      -2.296987     -6.602522      3.553564
  H      -2.882521     -7.220876      1.985719
  C      -0.444428     -2.868360      1.760164
  C      -1.876131     -2.684178      2.261404
  C      -2.793341     -2.024693      1.216813
  C      -2.471906     -0.546421      0.936624
  C      -3.641905      0.142685      0.283953
  C      -4.772868      0.483193      1.040285
  C      -5.896524      1.047363      0.445589
  C      -5.934386      1.294271     -0.937936
  C      -7.134371      1.874959     -1.576608
  C      -7.018766      2.783226     -2.646038
  C      -8.151283      3.319850     -3.254736
  C      -9.424436      2.958688     -2.809133
  C      -9.554716      2.058706     -1.745763
  C      -8.421911      1.524054     -1.135884
  C      -4.796614      0.964374     -1.692133
  C      -3.672716      0.399463     -1.091060
  C      -7.462395     -2.228507      2.088700
  C      -6.727088     -2.708283      3.338865
  C      -7.693713     -3.111050      4.471846
  C      -6.955439     -3.401639      5.777741
  C      -7.601831     -4.343128      6.757099
  C      -8.179249     -5.554194      6.348317
  C      -8.676724     -6.464712      7.276136
  C      -8.608303     -6.209537      8.657647
  C      -9.086893     -7.196073      9.647515
  C      -8.997216     -8.576152      9.389202
  C      -9.388283     -9.513149     10.346788
  C      -9.880782     -9.090150     11.583837
  C      -9.985719     -7.722369     11.850780
  C      -9.596274     -6.786890     10.892893
  C      -8.033033     -4.995134      9.064947
  C      -7.546436     -4.082418      8.132986
  C      -1.535177     -5.097090      6.693611
  C      -2.999132     -4.645777      6.731699
  C      -3.730979     -4.995764      8.054063
  C      -3.344406     -6.311224      8.752020
  C      -4.165947     -6.522168      9.997683
  C      -3.919960     -5.769480     11.155147
  C      -4.702892     -5.926388     12.294636
  C      -5.763233     -6.849338     12.323708
  C      -6.605318     -7.013392     13.526558
  C      -7.136483     -8.268016     13.869808
  C      -7.940232     -8.421188     14.996981
  C      -8.230669     -7.322407     15.809822
  C      -7.710162     -6.068798     15.481601
  C      -6.907387     -5.916441     14.352694
  C      -6.000238     -7.610428     11.167684
  C      -5.220436     -7.442290     10.026719
  H       0.182157     -3.364756      2.515401
  H      -0.002924     -1.884138      1.551439
  H      -0.405925     -3.452270      0.829045
  H      -1.833652     -2.005130      3.128250
  H      -3.825176     -2.083279      1.598502
  H      -2.774807     -2.595753      0.272927
  H      -1.577059     -0.453836      0.304281
  H      -2.237999     -0.048965      1.894687
  H      -4.770805      0.306509      2.119950
  H      -6.752297      1.323377      1.063592
  H      -6.028540      3.089587     -2.986695
  H      -8.038772      4.029826     -4.078138
  H     -10.310398      3.376500     -3.287059
  H     -10.545295      1.764918     -1.395944
  H      -8.535438      0.801908     -0.322710
  H      -4.801449      1.129852     -2.770405
  H      -2.805956      0.143603     -1.704639
  H      -8.207451     -2.955623      1.739156
  H      -6.758247     -2.019836      1.272746
  H      -7.994366     -1.295294      2.319589
  H      -6.124843     -1.864971      3.705841
  H      -8.280158     -3.983161      4.147580
  H      -8.415362     -2.293891      4.617812
  H      -6.689361     -2.460562      6.281353
  H      -5.989163     -3.876527      5.500791
  H      -8.250527     -5.793035      5.284358
  H      -9.144068     -7.384534      6.922672
  H      -8.576565     -8.920775      8.443083
  H      -9.294590    -10.579558     10.130698
  H     -10.177316     -9.821974     12.338463
  H     -10.364366     -7.381766     12.815531
  H      -9.692272     -5.722455     11.113257
  H      -7.929724     -4.780108     10.128992
  H      -7.086872     -3.155085      8.479783
  H      -1.052428     -4.733460      5.776101
  H      -0.994130     -4.681348      7.555373
  H      -1.432895     -6.189666      6.731719
  H      -3.004451     -3.549643      6.666936
  H      -3.529187     -4.172581      8.756952
  H      -4.816397     -4.975596      7.872926
  H      -2.277211     -6.280455      9.017953
  H      -3.479010     -7.172163      8.082844
  H      -3.091379     -5.057630     11.168449
  H      -4.471486     -5.345214     13.188278
  H      -6.905314     -9.136276     13.250713
  H      -8.338193     -9.405879     15.247369
  H      -8.857500     -7.443232     16.693865
  H      -7.935007     -5.202534     16.106550
  H      -6.524461     -4.927873     14.093605
  H      -6.827638     -8.319436     11.149070
  H      -5.442474     -8.034030      9.135737
  N      -3.846139     -2.226352      4.644997
  N      -3.761256     -1.115032      5.154873
  H      -3.311709     -0.408185      4.545895
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.044378015619
  N      -2.433457     -3.964955      2.733777
  C      -2.150334     -5.169042      1.951560
  C      -2.796932     -6.367220      2.624901
  N      -4.171008     -5.999870      3.050345
  C      -5.115205     -5.903788      1.909493
  C      -6.264138     -4.995013      2.301451
  N      -5.722965     -3.851447      3.032340
  Mo     -3.986214     -3.963369      3.940419
  N      -3.695551     -5.130053      5.511144
  C      -3.975762     -6.557369      5.434269
  C      -4.700503     -6.863810      4.133582
  H      -4.618273     -6.874596      6.273016
  H      -3.038406     -7.136676      5.520902
  H      -5.766172     -6.622934      4.244186
  H      -4.616939     -7.929526      3.862404
  H      -6.783390     -4.669345      1.386894
  H      -7.012956     -5.536620      2.908565
  H      -4.569610     -5.459303      1.067664
  H      -5.464556     -6.904613      1.606560
  H      -1.065943     -5.352800      1.887184
  H      -2.508574     -5.057857      0.910166
  H      -2.233771     -6.624467      3.531518
  H      -2.813559     -7.249747      1.963929
  C      -0.407818     -2.878596      1.713880
  C      -1.835147     -2.705572      2.230515
  C      -2.768730     -2.048964      1.199658
  C      -2.455376     -0.570743      0.911873
  C      -3.647052      0.120325      0.301058
  C      -4.752067      0.456926      1.097074
  C      -5.894660      1.026231      0.544074
  C      -5.978465      1.282845     -0.836049
  C      -7.196925      1.875475     -1.428852
  C      -7.111409      2.798112     -2.486121
  C      -8.262202      3.351943     -3.045906
  C      -9.523844      2.993479     -2.562764
  C      -9.624010      2.077886     -1.512313
  C      -8.472851      1.526239     -0.950954
  C      -4.867118      0.956011     -1.630529
  C      -3.724107      0.385244     -1.071133
  C      -7.409775     -2.271968      2.050152
  C      -6.681229     -2.752703      3.305738
  C      -7.653681     -3.160001      4.432299
  C      -6.923097     -3.445580      5.745754
  C      -7.579245     -4.383984      6.721552
  C      -8.157274     -5.594103      6.309390
  C      -8.669810     -6.499418      7.233795
  C      -8.615367     -6.240905      8.615463
  C      -9.117128     -7.219026      9.601227
  C      -9.049968     -8.599622      9.342432
  C      -9.469616     -9.528317     10.293501
  C      -9.967533     -9.096530     11.525112
  C     -10.048130     -7.728278     11.793380
  C      -9.631418     -6.800993     10.841487
  C      -8.036096     -5.029163      9.026435
  C      -7.535836     -4.120684      8.097689
  C      -1.507599     -5.121902      6.695642
  C      -2.970845     -4.665314      6.711943
  C      -3.720388     -4.999002      8.029165
  C      -3.347003     -6.306582      8.749510
  C      -4.177222     -6.490667      9.994473
  C      -3.942920     -5.706877     11.134234
  C      -4.734018     -5.837226     12.271801
  C      -5.790586     -6.764733     12.317545
  C      -6.641431     -6.900345     13.518338
  C      -7.162530     -8.148105     13.897013
  C      -7.975641     -8.273930     15.021385
  C      -8.287063     -7.154164     15.794984
  C      -7.776476     -5.907080     15.431501
  C      -6.963018     -5.782063     14.306329
  C      -6.015769     -7.557013     11.179712
  C      -5.228297     -7.414737     10.039830
  H       0.230039     -3.372956      2.460366
  H       0.025057     -1.891000      1.504155
  H      -0.375140     -3.458780      0.780639
  H      -1.787377     -2.029456      3.099380
  H      -3.793837     -2.109080      1.597768
  H      -2.764925     -2.621622      0.256958
  H      -1.582011     -0.477083      0.250227
  H      -2.188562     -0.075324      1.862343
  H      -4.713474      0.275389      2.175407
  H      -6.728386      1.300837      1.192728
  H      -6.129927      3.103483     -2.854202
  H      -8.173246      4.074260     -3.859050
  H     -10.424309      3.425741     -3.001868
  H     -10.605619      1.786306     -1.133186
  H      -8.563152      0.793793     -0.146204
  H      -4.907752      1.130149     -2.707026
  H      -2.878119      0.133482     -1.715177
  H      -8.153039     -2.998921      1.694407
  H      -6.699396     -2.061567      1.238457
  H      -7.943947     -1.339067      2.278293
  H      -6.081922     -1.908905      3.677261
  H      -8.232299     -4.036068      4.103755
  H      -8.382917     -2.347505      4.572444
  H      -6.662934     -2.502491      6.248741
  H      -5.952425     -3.918848      5.477858
  H      -8.218405     -5.835690      5.245328
  H      -9.139664     -7.417119      6.877535
  H      -8.626484     -8.951775      8.400392
  H      -9.394423    -10.595311     10.076632
  H     -10.286156     -9.822151     12.274944
  H     -10.429579     -7.380874     12.754498
  H      -9.710273     -5.735707     11.062212
  H      -7.943352     -4.811466     10.091106
  H      -7.075500     -3.194336      8.447217
  H      -1.011052     -4.766576      5.782109
  H      -0.976174     -4.702195      7.560974
  H      -1.409764     -6.214555      6.743051
  H      -2.971585     -3.569586      6.636968
  H      -3.524506     -4.167389      8.723910
  H      -4.804200     -4.976856      7.836345
  H      -2.280586     -6.278782      9.020433
  H      -3.483633     -7.177983      8.093692
  H      -3.116793     -4.991413     11.135451
  H      -4.511246     -5.232042     13.152064
  H      -6.915993     -9.032117     13.308165
  H      -8.365471     -9.253495     15.299773
  H      -8.921858     -7.253575     16.676544
  H      -8.017350     -5.024684     16.025841
  H      -6.588145     -4.798929     14.019050
  H      -6.841073     -8.269277     11.173101
  H      -5.441474     -8.030245      9.162302
  N      -3.808318     -2.257178      4.613842
  N      -3.730339     -1.146061      5.127009
  H      -3.315125     -0.423457      4.505645
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.044412515712
  N      -2.422413     -3.967808      2.713787
  C      -2.145393     -5.168859      1.926646
  C      -2.789116     -6.369158      2.599558
  N      -4.158760     -6.002342      3.035396
  C      -5.108587     -5.898403      1.901052
  C      -6.254911     -4.992623      2.307715
  N      -5.709287     -3.854522      3.043259
  Mo     -3.965224     -3.970148      3.933378
  N      -3.669949     -5.147096      5.497466
  C      -3.954607     -6.572766      5.414852
  C      -4.684627     -6.871186      4.115817
  H      -4.594571     -6.891656      6.254791
  H      -3.018535     -7.154302      5.495450
  H      -5.749170     -6.629552      4.231907
  H      -4.603716     -7.935580      3.838049
  H      -6.780799     -4.658709      1.398848
  H      -6.999785     -5.539089      2.915795
  H      -4.568182     -5.446785      1.059323
  H      -5.458133     -6.897608      1.593292
  H      -1.061560     -5.352447      1.855356
  H      -2.509087     -5.053276      0.887889
  H      -2.220543     -6.632361      3.500844
  H      -2.812374     -7.248400      1.934545
  C      -0.404956     -2.873884      1.683403
  C      -1.829406     -2.706641      2.209521
  C      -2.769939     -2.049852      1.186264
  C      -2.454728     -0.573710      0.891076
  C      -3.650011      0.120398      0.290976
  C      -4.742616      0.467471      1.099363
  C      -5.889635      1.038895      0.558145
  C      -5.990235      1.287838     -0.822090
  C      -7.213244      1.883720     -1.401809
  C      -7.136604      2.799816     -2.465330
  C      -8.291647      3.359859     -3.009862
  C      -9.548478      3.013540     -2.505185
  C      -9.639792      2.103368     -1.449353
  C      -8.484384      1.545817     -0.902927
  C      -4.890834      0.951626     -1.629047
  C      -3.743641      0.377996     -1.081488
  C      -7.400949     -2.268261      2.085445
  C      -6.664387     -2.758659      3.330695
  C      -7.629722     -3.178003      4.456681
  C      -6.894639     -3.465843      5.764056
  C      -7.545020     -4.407847      6.739158
  C      -8.118901     -5.621117      6.327420
  C      -8.621558     -6.533271      7.251900
  C      -8.559905     -6.279681      8.633239
  C      -9.062084     -7.259308      9.619487
  C      -9.017136     -8.637836      9.351310
  C      -9.448537     -9.565155     10.298633
  C      -9.936344     -9.134161     11.535843
  C      -9.994191     -7.768086     11.813628
  C      -9.565752     -6.842294     10.865625
  C      -7.982855     -5.065182      9.043581
  C      -7.493973     -4.148898      8.114919
  C      -1.488357     -5.161925      6.695890
  C      -2.947165     -4.687953      6.701352
  C      -3.712352     -5.008338      8.014010
  C      -3.364572     -6.318067      8.745868
  C      -4.210732     -6.481569      9.983639
  C      -3.984957     -5.683863     11.115914
  C      -4.787995     -5.796758     12.247254
  C      -5.846455     -6.722684     12.295606
  C      -6.706110     -6.845028     13.492046
  C      -7.217811     -8.091025     13.890367
  C      -8.037708     -8.204203     15.011628
  C      -8.370241     -7.073202     15.758534
  C      -7.869701     -5.827763     15.374985
  C      -7.045292     -5.715526     14.256111
  C      -6.064207     -7.527555     11.164921
  C      -5.266739     -7.400423     10.029757
  H       0.239014     -3.368480      2.423431
  H       0.023815     -1.884703      1.474910
  H      -0.376257     -3.449650      0.747991
  H      -1.777291     -2.033648      3.080442
  H      -3.792229     -2.106901      1.592347
  H      -2.775912     -2.624787      0.245485
  H      -1.587985     -0.485532      0.219842
  H      -2.175940     -0.075814      1.836555
  H      -4.690036      0.293619      2.178163
  H      -6.713304      1.321560      1.215897
  H      -6.158441      3.095765     -2.849960
  H      -8.209613      4.077706     -3.827555
  H     -10.452252      3.451084     -2.932114
  H     -10.617640      1.820721     -1.053938
  H      -8.567489      0.817864     -0.093511
  H      -4.945242      1.119993     -2.705861
  H      -2.907746      0.117610     -1.735112
  H      -8.147001     -2.992851      1.729593
  H      -6.696883     -2.050884      1.271144
  H      -7.932215     -1.337802      2.324116
  H      -6.061214     -1.918511      3.705041
  H      -8.206779     -4.054508      4.125681
  H      -8.360657     -2.369970      4.603700
  H      -6.631536     -2.524098      6.267523
  H      -5.926541     -3.936539      5.492202
  H      -8.184257     -5.860236      5.263780
  H      -9.089669     -7.452757      6.896191
  H      -8.605415     -8.989523      8.402916
  H      -9.392493    -10.630323     10.073782
  H     -10.265209     -9.858721     12.281848
  H     -10.370324     -7.420411     12.777564
  H      -9.631409     -5.777756     11.091747
  H      -7.887541     -4.848560     10.107719
  H      -7.038474     -3.218629      8.464171
  H      -0.981325     -4.814314      5.784734
  H      -0.957151     -4.745852      7.563491
  H      -1.403172     -6.255893      6.747669
  H      -2.935541     -3.591979      6.622608
  H      -3.512960     -4.175044      8.706472
  H      -4.795624     -4.972003      7.811443
  H      -2.299038     -6.303976      9.026753
  H      -3.506435     -7.192888      8.094498
  H      -3.155129     -4.971908     11.116853
  H      -4.570697     -5.182033     13.122726
  H      -6.955541     -8.983146     13.321876
  H      -8.415957     -9.182743     15.308740
  H      -9.012009     -7.162304     16.636600
  H      -8.126610     -4.936954     15.948773
  H      -6.678009     -4.734153     13.952992
  H      -6.891284     -8.238223     11.160351
  H      -5.473755     -8.026264      9.157522
  N      -3.778188     -2.269479      4.620133
  N      -3.694354     -1.163472      5.143475
  H      -3.309387     -0.428455      4.509588
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.044553169605
  N      -2.428583     -3.959200      2.716257
  C      -2.149807     -5.160144      1.928654
  C      -2.789755     -6.362100      2.602637
  N      -4.159841     -5.998109      3.042352
  C      -5.112507     -5.897762      1.909174
  C      -6.260342     -4.994212      2.316299
  N      -5.716180     -3.853130      3.049557
  Mo     -3.969516     -3.964726      3.938824
  N      -3.668813     -5.140518      5.503429
  C      -3.947320     -6.567594      5.420716
  C      -4.680005     -6.869291      4.124135
  H      -4.582487     -6.889966      6.262752
  H      -3.008042     -7.144609      5.497728
  H      -5.745393     -6.632358      4.243438
  H      -4.594899     -7.933073      3.845712
  H      -6.788183     -4.662960      1.407748
  H      -7.003298     -5.541438      2.926375
  H      -4.574425     -5.445374      1.066091
  H      -5.459625     -6.898608      1.602755
  H      -1.065146     -5.340959      1.856200
  H      -2.515109     -5.045607      0.890277
  H      -2.218228     -6.624800      3.502320
  H      -2.813231     -7.241221      1.937182
  C      -0.412852     -2.860729      1.687085
  C      -1.838863     -2.696167      2.211481
  C      -2.778527     -2.040483      1.186238
  C      -2.461154     -0.565399      0.888618
  C      -3.651750      0.128515      0.279261
  C      -4.745591      0.485440      1.081575
  C      -5.888712      1.057210      0.532606
  C      -5.983764      1.296748     -0.849482
  C      -7.203046      1.891356     -1.437391
  C      -7.121103      2.797701     -2.510034
  C      -8.272297      3.355854     -3.063332
  C      -9.530221      3.017046     -2.558431
  C      -9.626863      2.116553     -1.493395
  C      -8.475334      1.560916     -0.938277
  C      -4.882961      0.951047     -1.650360
  C      -3.739843      0.377017     -1.095083
  C      -7.416787     -2.275943      2.093699
  C      -6.675352     -2.760951      3.338638
  C      -7.637933     -3.182975      4.465238
  C      -6.901099     -3.464755      5.773873
  C      -7.550505     -4.402841      6.753580
  C      -8.116030     -5.623686      6.347955
  C      -8.622999     -6.528883      7.276984
  C      -8.575922     -6.259232      8.657284
  C      -9.088097     -7.228257      9.648452
  C      -9.039419     -8.611069      9.397783
  C      -9.482997     -9.527527     10.349394
  C      -9.986833     -9.081308     11.573540
  C     -10.048007     -7.710862     11.834130
  C      -9.607280     -6.795942     10.881818
  C      -8.006426     -5.037185      9.061850
  C      -7.511548     -4.129072      8.128608
  C      -1.482933     -5.146201      6.692551
  C      -2.943531     -4.681020      6.705996
  C      -3.700593     -5.010487      8.020111
  C      -3.337688     -6.317381      8.747353
  C      -4.181765     -6.495895      9.984492
  C      -3.969380     -5.696237     11.118171
  C      -4.772533     -5.822482     12.248332
  C      -5.816721     -6.764740     12.294046
  C      -6.679675     -6.898449     13.486802
  C      -7.174637     -8.151514     13.884204
  C      -8.002626     -8.275017     14.998459
  C      -8.359706     -7.147407     15.738852
  C      -7.874853     -5.894969     15.356718
  C      -7.042425     -5.772556     14.244825
  C      -6.019728     -7.572764     11.162855
  C      -5.222848     -7.431924     10.028694
  H       0.231685     -3.354973      2.427518
  H       0.014068     -1.870346      1.480769
  H      -0.381536     -3.435346      0.750346
  H      -1.788756     -2.023055      3.082889
  H      -3.802094     -2.096151      1.590579
  H      -2.783125     -2.617232      0.246493
  H      -1.590444     -0.480484      0.221825
  H      -2.187970     -0.064256      1.833854
  H      -4.697120      0.318775      2.161579
  H      -6.713877      1.346721      1.185211
  H      -6.141792      3.086696     -2.895834
  H      -8.186156      4.065695     -3.888762
  H     -10.430790      3.452941     -2.992303
  H     -10.605501      1.839392     -1.098214
  H      -8.562026      0.839807     -0.122127
  H      -4.933717      1.111911     -2.728463
  H      -2.903131      0.108231     -1.744117
  H      -8.161365     -3.004138      1.741535
  H      -6.715608     -2.058478      1.276957
  H      -7.950850     -1.346469      2.331757
  H      -6.074672     -1.918000      3.711013
  H      -8.212160     -4.062501      4.135161
  H      -8.372572     -2.376832      4.611350
  H      -6.641429     -2.519363      6.273603
  H      -5.930218     -3.933856      5.503611
  H      -8.171830     -5.874412      5.285406
  H      -9.084029     -7.454925      6.925431
  H      -8.616440     -8.974462      8.459609
  H      -9.424281    -10.596300     10.138136
  H     -10.325667     -9.797215     12.322323
  H     -10.436586     -7.351215     12.787720
  H      -9.676883     -5.727767     11.093505
  H      -7.922927     -4.807569     10.125559
  H      -7.064642     -3.191297      8.473104
  H      -0.982743     -4.795203      5.779296
  H      -0.950253     -4.727824      7.558171
  H      -1.391031     -6.239510      6.742644
  H      -2.938184     -3.585134      6.630711
  H      -3.507963     -4.176856      8.713894
  H      -4.783484     -4.984721      7.820516
  H      -2.272885     -6.292133      9.028561
  H      -3.469219     -7.191429      8.092728
  H      -3.151169     -4.970986     11.120731
  H      -4.567663     -5.204127     13.124356
  H      -6.894703     -9.040475     13.319210
  H      -8.368800     -9.258979     15.294539
  H      -9.008498     -7.244241     16.610867
  H      -8.151200     -5.006998     15.925270
  H      -6.687764     -4.786403     13.941734
  H      -6.836142     -8.295972     11.156890
  H      -5.419144     -8.059778      9.155229
  N      -3.784907     -2.265863      4.625580
  N      -3.700579     -1.160880      5.149483
  H      -3.316888     -0.426010      4.514789
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.044586323912
  N      -2.378137     -3.980451      2.696659
  C      -2.102819     -5.188329      1.916655
  C      -2.741320     -6.383734      2.602855
  N      -4.109275     -6.012506      3.048396
  C      -5.068795     -5.921440      1.917919
  C      -6.213248     -5.012310      2.319030
  N      -5.663125     -3.864613      3.037605
  Mo     -3.914385     -3.972494      3.926312
  N      -3.615336     -5.132009      5.503111
  C      -3.885567     -6.562176      5.430735
  C      -4.622280     -6.877879      4.139501
  H      -4.514817     -6.883152      6.278100
  H      -2.941881     -7.133133      5.508086
  H      -5.688702     -6.644488      4.261192
  H      -4.532860     -7.942817      3.868472
  H      -6.743846     -4.691015      1.410027
  H      -6.955057     -5.550363      2.937318
  H      -4.533814     -5.477931      1.068885
  H      -5.417572     -6.924343      1.621969
  H      -1.018448     -5.370214      1.841977
  H      -2.472170     -5.082113      0.878586
  H      -2.164627     -6.641639      3.500875
  H      -2.771561     -7.267719      1.944188
  C      -0.382828     -2.884198      1.625446
  C      -1.798921     -2.719415      2.174311
  C      -2.761086     -2.073253      1.164661
  C      -2.461267     -0.597414      0.856280
  C      -3.673331      0.086171      0.276978
  C      -4.748120      0.435786      1.109090
  C      -5.909009      1.002826      0.591554
  C      -6.041764      1.245375     -0.787764
  C      -7.277635      1.842753     -1.339732
  C      -7.224542      2.759573     -2.402935
  C      -8.391035      3.325995     -2.917307
  C      -9.635594      2.985233     -2.381767
  C      -9.703731      2.073143     -1.326782
  C      -8.536851      1.508977     -0.810696
  C      -4.961409      0.904161     -1.619086
  C      -3.800532      0.333977     -1.095338
  C      -7.359796     -2.286029      2.067915
  C      -6.619217     -2.764482      3.320026
  C      -7.583132     -3.168061      4.453410
  C      -6.849438     -3.448872      5.768360
  C      -7.513600     -4.370222      6.754918
  C      -8.110044     -5.574842      6.356733
  C      -8.643119     -6.457362      7.291048
  C      -8.590157     -6.182189      8.669974
  C      -9.122468     -7.132598      9.667645
  C      -9.110802     -8.517229      9.424226
  C      -9.564995     -9.418825     10.387677
  C     -10.041591     -8.955988     11.617432
  C     -10.065191     -7.583444     11.871385
  C      -9.615129     -6.683053     10.906421
  C      -7.985949     -4.979093      9.067135
  C      -7.467092     -4.092147      8.128785
  C      -1.438591     -5.114479      6.707652
  C      -2.901608     -4.661755      6.709122
  C      -3.664571     -4.993452      8.018476
  C      -3.285404     -6.287862      8.756100
  C      -4.148889     -6.487620      9.975605
  C      -3.992045     -5.672741     11.106829
  C      -4.820623     -5.815396     12.215810
  C      -5.835844     -6.788262     12.240877
  C      -6.735496     -6.930567     13.403733
  C      -7.214035     -8.192468     13.799449
  C      -8.085717     -8.323892     14.878004
  C      -8.498614     -7.194944     15.586685
  C      -8.028651     -5.933491     15.206816
  C      -7.156045     -5.803644     14.127890
  C      -5.979506     -7.614751     11.115044
  C      -5.156437     -7.459032     10.002650
  H       0.275141     -3.375792      2.356201
  H       0.039043     -1.892905      1.409170
  H      -0.366902     -3.461479      0.689819
  H      -1.734820     -2.041483      3.040584
  H      -3.775554     -2.133706      1.588782
  H      -2.780874     -2.654331      0.227579
  H      -1.607874     -0.507223      0.168049
  H      -2.169822     -0.091996      1.793978
  H      -4.669944      0.267893      2.187788
  H      -6.718104      1.288398      1.266713
  H      -6.255250      3.050670     -2.811644
  H      -8.327323      4.044672     -3.735186
  H     -10.547960      3.429109     -2.784242
  H     -10.672101      1.794408     -0.907555
  H      -8.600820      0.780217     -0.001020
  H      -5.041798      1.068222     -2.695498
  H      -2.979634      0.070234     -1.767261
  H      -8.111738     -3.010913      1.727044
  H      -6.657437     -2.085872      1.245997
  H      -7.886297     -1.347451      2.294488
  H      -6.013495     -1.920917      3.681604
  H      -8.164465     -4.044629      4.130558
  H      -8.313038     -2.353870      4.592978
  H      -6.583572     -2.501022      6.261123
  H      -5.877548     -3.927796      5.504355
  H      -8.173256     -5.828804      5.295450
  H      -9.127282     -7.370176      6.944822
  H      -8.705336     -8.895228      8.484234
  H      -9.532935    -10.490296     10.182775
  H     -10.385901     -9.661240     12.376967
  H     -10.427568     -7.211645     12.831527
  H      -9.652200     -5.613619     11.115152
  H      -7.891402     -4.750204     10.129202
  H      -6.991605     -3.170599      8.467301
  H      -0.935654     -4.768052      5.794113
  H      -0.915221     -4.684593      7.572468
  H      -1.337903     -6.205917      6.767770
  H      -2.903910     -3.566922      6.629554
  H      -3.494530     -4.152780      8.708628
  H      -4.743971     -4.988302      7.808556
  H      -2.229067     -6.237998      9.057856
  H      -3.383220     -7.164665      8.100573
  H      -3.200300     -4.920037     11.123362
  H      -4.663652     -5.180753     13.089085
  H      -6.892228     -9.081566     13.256960
  H      -8.443636     -9.314660     15.170028
  H      -9.181065     -7.297487     16.430994
  H      -8.349082     -5.044657     15.750502
  H      -6.812294     -4.811755     13.824578
  H      -6.772835     -8.362322     11.094431
  H      -5.308678     -8.099398      9.130370
  N      -3.724260     -2.266634      4.593384
  N      -3.633263     -1.159101      5.110310
  H      -3.224618     -0.441718      4.484642
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.044878598048
  N      -2.375545     -3.972761      2.680411
  C      -2.104538     -5.179110      1.896711
  C      -2.734321     -6.377099      2.586953
  N      -4.097743     -6.008665      3.048391
  C      -5.068774     -5.918363      1.927582
  C      -6.212137     -5.013726      2.342525
  N      -5.658375     -3.864752      3.056465
  Mo     -3.899229     -3.969644      3.926940
  N      -3.587683     -5.131120      5.501325
  C      -3.851364     -6.562640      5.426981
  C      -4.597422     -6.879265      4.141552
  H      -4.470791     -6.889470      6.279213
  H      -2.903791     -7.128132      5.494457
  H      -5.663740     -6.651586      4.272592
  H      -4.504543     -7.942886      3.866475
  H      -6.753791     -4.692410      1.439780
  H      -6.945480     -5.554998      2.968091
  H      -4.543499     -5.470775      1.074537
  H      -5.416037     -6.922265      1.633133
  H      -1.020246     -5.357830      1.812707
  H      -2.482706     -5.072141      0.862054
  H      -2.147792     -6.637426      3.477667
  H      -2.771872     -7.259365      1.926442
  C      -0.391308     -2.873830      1.593279
  C      -1.803658     -2.710260      2.152920
  C      -2.772881     -2.066234      1.148869
  C      -2.469916     -0.593364      0.829811
  C      -3.679943      0.090829      0.247732
  C      -4.747387      0.458573      1.080804
  C      -5.906169      1.028209      0.562541
  C      -6.044422      1.254207     -0.818552
  C      -7.277620      1.856170     -1.370342
  C      -7.222548      2.757861     -2.447086
  C      -8.385981      3.331121     -2.959434
  C      -9.629176      3.012672     -2.407490
  C      -9.699399      2.115020     -1.339385
  C      -8.535629      1.543606     -0.825837
  C      -4.971766      0.893697     -1.651144
  C      -3.812686      0.321909     -1.126483
  C      -7.372283     -2.292775      2.111702
  C      -6.616222     -2.770469      3.353670
  C      -7.567348     -3.182241      4.493135
  C      -6.824121     -3.461606      5.801418
  C      -7.481318     -4.383148      6.791621
  C      -8.074846     -5.592027      6.398465
  C      -8.608870     -6.471157      7.335998
  C      -8.561021     -6.187748      8.713594
  C      -9.111223     -7.125774      9.713383
  C      -9.119090     -8.512494      9.478455
  C      -9.604926     -9.399421     10.438005
  C     -10.095033     -8.919727     11.654887
  C     -10.098184     -7.545157     11.900934
  C      -9.614835     -6.659732     10.940847
  C      -7.955510     -4.982097      9.106003
  C      -7.434618     -4.099341      8.164471
  C      -1.417026     -5.115948      6.717587
  C      -2.879337     -4.660658      6.710479
  C      -3.652637     -4.990815      8.014442
  C      -3.279683     -6.283708      8.758110
  C      -4.158607     -6.485560      9.966471
  C      -4.030908     -5.657531     11.091855
  C      -4.869132     -5.806763     12.192698
  C      -5.863666     -6.800789     12.215996
  C      -6.765552     -6.957958     13.375354
  C      -7.192055     -8.228983     13.791728
  C      -8.059185     -8.374350     14.872535
  C      -8.521056     -7.250274     15.561031
  C      -8.104164     -5.979758     15.159321
  C      -7.233815     -5.835883     14.079768
  C      -5.980384     -7.638176     11.095184
  C      -5.148927     -7.474827      9.989806
  H       0.272395     -3.366263      2.318218
  H       0.028396     -1.881900      1.376034
  H      -0.381563     -3.448981      0.656182
  H      -1.733387     -2.032237      3.018721
  H      -3.784788     -2.121871      1.580642
  H      -2.801647     -2.652187      0.214998
  H      -1.617712     -0.511715      0.139059
  H      -2.175272     -0.081258      1.762592
  H      -4.664429      0.303841      2.160770
  H      -6.709176      1.328732      1.237897
  H      -6.253730      3.031580     -2.868543
  H      -8.320826      4.038116     -3.788041
  H     -10.538939      3.462879     -2.807702
  H     -10.667001      1.853462     -0.907352
  H      -8.600611      0.826349     -0.005276
  H      -5.057054      1.045211     -2.728706
  H      -2.997720      0.043287     -1.799090
  H      -8.125622     -3.020066      1.779123
  H      -6.680823     -2.089385      1.282344
  H      -7.898392     -1.356305      2.345490
  H      -6.010097     -1.925295      3.710953
  H      -8.147734     -4.060518      4.172874
  H      -8.299169     -2.372004      4.640348
  H      -6.556915     -2.513041      6.292114
  H      -5.853522     -3.936147      5.532205
  H      -8.136838     -5.851377      5.338443
  H      -9.093340     -7.385906      6.993046
  H      -8.707147     -8.903764      8.547202
  H      -9.589133    -10.472849     10.239446
  H     -10.465398     -9.613552     12.410565
  H     -10.470491     -7.160158     12.851115
  H      -9.639374     -5.587884     11.141748
  H      -7.865002     -4.745913     10.166998
  H      -6.961443     -3.174136      8.499252
  H      -0.908995     -4.774187      5.804923
  H      -0.896839     -4.683330      7.583074
  H      -1.318212     -6.207368      6.783079
  H      -2.879722     -3.565796      6.629899
  H      -3.490412     -4.147992      8.704131
  H      -4.730970     -4.986797      7.794918
  H      -2.226705     -6.231041      9.073520
  H      -3.365562     -7.161826      8.102093
  H      -3.252276     -4.891186     11.111961
  H      -4.733287     -5.163530     13.063536
  H      -6.830270     -9.113433     13.265939
  H      -8.374055     -9.371573     15.183246
  H      -9.200234     -7.363473     16.407225
  H      -8.462342     -5.094817     15.687983
  H      -6.928384     -4.838198     13.760710
  H      -6.758103     -8.402043     11.074608
  H      -5.277695     -8.126133      9.121740
  N      -3.705724     -2.265286      4.599016
  N      -3.610751     -1.160620      5.123284
  H      -3.228618     -0.431637      4.488502
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.045050728027
  N      -2.367940     -3.973260      2.645855
  C      -2.111732     -5.171538      1.846732
  C      -2.727040     -6.376939      2.537653
  N      -4.079165     -6.014568      3.032597
  C      -5.072974     -5.912071      1.934093
  C      -6.208406     -5.013158      2.385020
  N      -5.641087     -3.872399      3.102084
  Mo     -3.863052     -3.981816      3.926847
  N      -3.523892     -5.160589      5.484957
  C      -3.784132     -6.592270      5.399567
  C      -4.554766     -6.897614      4.126000
  H      -4.384648     -6.930668      6.260109
  H      -2.833690     -7.153772      5.441253
  H      -5.618358     -6.675149      4.280687
  H      -4.464285     -7.958376      3.837701
  H      -6.769124     -4.678432      1.497150
  H      -6.927826     -5.563422      3.019412
  H      -4.566626     -5.453125      1.075117
  H      -5.424431     -6.913262      1.636174
  H      -1.029488     -5.347829      1.739741
  H      -2.509670     -5.054631      0.821016
  H      -2.121775     -6.649539      3.411807
  H      -2.780126     -7.250686      1.867246
  C      -0.403451     -2.861529      1.537880
  C      -1.808388     -2.705513      2.117651
  C      -2.791094     -2.058067      1.130147
  C      -2.484508     -0.587544      0.804539
  C      -3.696240      0.101666      0.232151
  C      -4.747387      0.490036      1.076177
  C      -5.908466      1.063473      0.567727
  C      -6.065560      1.272152     -0.814044
  C      -7.301200      1.878045     -1.355248
  C      -7.255694      2.750147     -2.457892
  C      -8.420372      3.326650     -2.961974
  C      -9.655260      3.041448     -2.375196
  C      -9.716341      2.173206     -1.280991
  C      -8.551444      1.598134     -0.776237
  C      -5.009004      0.890513     -1.657394
  C      -3.847550      0.315762     -1.142569
  C      -7.363795     -2.283562      2.211595
  C      -6.589963     -2.782011      3.431174
  C      -7.524031     -3.213391      4.574623
  C      -6.769136     -3.505106      5.868491
  C      -7.426498     -4.432038      6.853142
  C      -8.012696     -5.643699      6.452233
  C      -8.554963     -6.526556      7.382138
  C      -8.527366     -6.242873      8.760276
  C      -9.107403     -7.176885      9.747716
  C      -9.130191     -8.564953      9.509304
  C      -9.662478     -9.445714     10.448393
  C     -10.186282     -8.958491     11.647641
  C     -10.174379     -7.582696     11.897498
  C      -9.642155     -6.703865     10.959189
  C      -7.925295     -5.035325      9.161396
  C      -7.392838     -4.150594      8.227236
  C      -1.354615     -5.169978      6.708893
  C      -2.811887     -4.695422      6.694997
  C      -3.595468     -5.007369      7.997373
  C      -3.235222     -6.292077      8.761920
  C      -4.135191     -6.476257      9.958286
  C      -4.052731     -5.607016     11.057352
  C      -4.915042     -5.736612     12.142634
  C      -5.887117     -6.752854     12.177242
  C      -6.814542     -6.889967     13.319760
  C      -7.204106     -8.156522     13.787062
  C      -8.099091     -8.284732     14.847877
  C      -8.629434     -7.148282     15.460991
  C      -8.248417     -5.881667     15.009057
  C      -7.346978     -5.754366     13.952394
  C      -5.959876     -7.630084     11.082946
  C      -5.105210     -7.485996      9.991625
  H       0.270782     -3.356324      2.250214
  H       0.011001     -1.867598      1.321580
  H      -0.404600     -3.429991      0.597414
  H      -1.727786     -2.033226      2.986777
  H      -3.796867     -2.108682      1.577381
  H      -2.837791     -2.645099      0.197836
  H      -1.638783     -0.512419      0.105225
  H      -2.179119     -0.074026      1.732991
  H      -4.649178      0.348661      2.156597
  H      -6.698249      1.380555      1.250649
  H      -6.292762      2.998116     -2.907484
  H      -8.362241      4.010097     -3.811858
  H     -10.565652      3.494680     -2.768820
  H     -10.677679      1.936761     -0.822030
  H      -8.609541      0.902457      0.064228
  H      -5.109554      1.027479     -2.735369
  H      -3.045751      0.020099     -1.823384
  H      -8.124485     -3.005320      1.880917
  H      -6.686887     -2.067568      1.374552
  H      -7.882163     -1.351240      2.469182
  H      -5.974883     -1.944884      3.793005
  H      -8.105959     -4.089213      4.250308
  H      -8.255256     -2.410035      4.740629
  H      -6.495671     -2.562171      6.364523
  H      -5.803331     -3.977135      5.589720
  H      -8.062324     -5.902693      5.391325
  H      -9.034716     -7.442724      7.031406
  H      -8.696929     -8.962768      8.590013
  H      -9.659371    -10.520039     10.246632
  H     -10.593373     -9.647889     12.387187
  H     -10.570438     -7.191809     12.835192
  H      -9.656908     -5.630618     11.162347
  H      -7.850300     -4.796948     10.223495
  H      -6.927969     -3.221374      8.568681
  H      -0.840432     -4.840330      5.795457
  H      -0.830210     -4.737313      7.572757
  H      -1.268961     -6.262664      6.782827
  H      -2.798041     -3.600600      6.608965
  H      -3.436601     -4.155658      8.677618
  H      -4.673213     -5.000885      7.769637
  H      -2.185735     -6.235933      9.092718
  H      -3.310361     -7.179665      8.116107
  H      -3.291562     -4.822325     11.068798
  H      -4.816434     -5.060048     12.993635
  H      -6.789186     -9.049490     13.318903
  H      -8.384041     -9.278236     15.199663
  H      -9.333512     -7.248003     16.288748
  H      -8.660951     -4.988221     15.478340
  H      -7.070734     -4.761868     13.590867
  H      -6.725932     -8.406354     11.070437
  H      -5.199842     -8.167723      9.142022
  N      -3.653540     -2.288495      4.620942
  N      -3.543430     -1.193227      5.162681
  H      -3.222119     -0.441239      4.511022
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.045209912791
  N      -2.358897     -3.972150      2.629810
  C      -2.111135     -5.169895      1.826551
  C      -2.715289     -6.376551      2.524389
  N      -4.061387     -6.016523      3.038829
  C      -5.070579     -5.917267      1.953657
  C      -6.201144     -5.018453      2.416701
  N      -5.625814     -3.875519      3.124272
  Mo     -3.837968     -3.980100      3.929504
  N      -3.481239     -5.156205      5.485123
  C      -3.730619     -6.590114      5.401914
  C      -4.517412     -6.900930      4.139480
  H      -4.315310     -6.934499      6.270969
  H      -2.774452     -7.143422      5.429090
  H      -5.580330     -6.684484      4.309296
  H      -4.424728     -7.961295      3.850913
  H      -6.772665     -4.685739      1.535644
  H      -6.911828     -5.567624      3.061587
  H      -4.576164     -5.460157      1.086793
  H      -5.425216     -6.919655      1.662726
  H      -1.029789     -5.344266      1.705593
  H      -2.522948     -5.053237      0.806139
  H      -2.097113     -6.651011      3.389058
  H      -2.777141     -7.248856      1.852568
  C      -0.407863     -2.856405      1.503226
  C      -1.808795     -2.703036      2.094485
  C      -2.802603     -2.059737      1.114859
  C      -2.500062     -0.589878      0.782790
  C      -3.713910      0.095160      0.209629
  C      -4.758994      0.496616      1.055206
  C      -5.920070      1.070495      0.546830
  C      -6.083378      1.266571     -0.836345
  C      -7.317363      1.877463     -1.376338
  C      -7.271968      2.733566     -2.491229
  C      -8.434377      3.317387     -2.992732
  C      -9.667097      3.055984     -2.390923
  C      -9.728375      2.203403     -1.284819
  C      -8.565840      1.620900     -0.782775
  C      -5.033374      0.869953     -1.681270
  C      -3.871947      0.294937     -1.166598
  C      -7.354924     -2.284918      2.248157
  C      -6.571758     -2.784558      3.463172
  C      -7.497584     -3.215256      4.613915
  C      -6.733887     -3.506968      5.905086
  C      -7.391294     -4.428097      6.896166
  C      -7.987203     -5.636553      6.501060
  C      -8.540900     -6.508010      7.434861
  C      -8.513012     -6.217822      8.811664
  C      -9.114252     -7.135493      9.801234
  C      -9.169661     -8.522130      9.566862
  C      -9.731037     -9.385956     10.504813
  C     -10.250668     -8.882996     11.699908
  C     -10.204172     -7.508996     11.946915
  C      -9.643955     -6.646731     11.008925
  C      -7.895331     -5.017267      9.207497
  C      -7.353691     -4.142239      8.269431
  C      -1.320186     -5.157377      6.723469
  C      -2.777299     -4.685189      6.697450
  C      -3.571283     -4.995794      7.994116
  C      -3.210324     -6.275582      8.765957
  C      -4.130769     -6.471933      9.944435
  C      -4.094861     -5.590674     11.036277
  C      -4.972262     -5.737117     12.107115
  C      -5.913126     -6.782133     12.133458
  C      -6.850319     -6.941659     13.265018
  C      -7.190121     -8.216502     13.745452
  C      -8.088687     -8.365733     14.800586
  C      -8.672602     -7.242479     15.393675
  C      -8.342113     -5.967822     14.927629
  C      -7.436474     -5.819187     13.877097
  C      -5.941709     -7.669273     11.045223
  C      -5.071972     -7.508828      9.968128
  H       0.273176     -3.349881      2.210911
  H       0.002806     -1.861491      1.283567
  H      -0.415026     -3.425484      0.562423
  H      -1.723007     -2.028988      2.962083
  H      -3.803860     -2.109527      1.572659
  H      -2.858258     -2.649670      0.184584
  H      -1.655306     -0.515809      0.082244
  H      -2.195575     -0.072311      1.709357
  H      -4.655065      0.366667      2.136705
  H      -6.704021      1.400062      1.230791
  H      -6.310495      2.964484     -2.952482
  H      -8.375885      3.988445     -3.852055
  H     -10.575482      3.515649     -2.782229
  H     -10.688139      1.985118     -0.813869
  H      -8.624716      0.937564      0.067412
  H      -5.138628      0.996307     -2.760137
  H      -3.074796     -0.011079     -1.848474
  H      -8.119308     -3.005947      1.923800
  H      -6.683909     -2.070868      1.404861
  H      -7.870959     -1.351339      2.509950
  H      -5.952970     -1.948494      3.820973
  H      -8.082160     -4.091173      4.293256
  H      -8.229276     -2.411049      4.784768
  H      -6.456558     -2.562726      6.398057
  H      -5.768379     -3.981905      5.623722
  H      -8.038884     -5.899958      5.441223
  H      -9.030392     -7.419917      7.087680
  H      -8.741246     -8.932931      8.650876
  H      -9.755066    -10.458907     10.305240
  H     -10.680317     -9.559588     12.438688
  H     -10.594245     -7.106134     12.882336
  H      -9.631554     -5.574478     11.210313
  H      -7.817905     -4.775253     10.268614
  H      -6.878767     -3.217140      8.607016
  H      -0.801198     -4.834069      5.809997
  H      -0.801546     -4.716967      7.586736
  H      -1.232861     -6.249093      6.806830
  H      -2.764151     -3.591045      6.607787
  H      -3.425952     -4.140570      8.672658
  H      -4.646452     -4.998483      7.755269
  H      -2.167784     -6.207090      9.116162
  H      -3.261699     -7.163738      8.118447
  H      -3.356654     -4.784664     11.055128
  H      -4.909436     -5.052026     12.954733
  H      -6.731215     -9.098066     13.294005
  H      -8.333670     -9.364604     15.164081
  H      -9.379632     -7.358580     16.216995
  H      -8.796689     -5.084981     15.381621
  H      -7.197608     -4.821581     13.504731
  H      -6.685353     -8.467036     11.027690
  H      -5.129689     -8.200378      9.123321
  N      -3.623034     -2.285861      4.619232
  N      -3.504184     -1.192148      5.162131
  H      -3.194550     -0.440084      4.507432
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.045325811521
  N      -2.383273     -3.971389      2.624210
  C      -2.154902     -5.165527      1.808916
  C      -2.742356     -6.375895      2.513352
  N      -4.077590     -6.020464      3.058831
  C      -5.111543     -5.923246      1.997532
  C      -6.231079     -5.020766      2.480964
  N      -5.639840     -3.876194      3.171928
  Mo     -3.839209     -3.978422      3.949638
  N      -3.446182     -5.155093      5.493563
  C      -3.685111     -6.591007      5.413570
  C      -4.502687     -6.905326      4.170982
  H      -4.243359     -6.943061      6.297179
  H      -2.723295     -7.135985      5.413429
  H      -5.562144     -6.693348      4.368243
  H      -4.413320     -7.965801      3.881924
  H      -6.820123     -4.690196      1.611996
  H      -6.927312     -5.566157      3.143656
  H      -4.636080     -5.472517      1.117252
  H      -5.476618     -6.925853      1.719600
  H      -1.076730     -5.339940      1.661567
  H      -2.591338     -5.043621      0.799200
  H      -2.104512     -6.655895      3.361747
  H      -2.817608     -7.243582      1.836715
  C      -0.441439     -2.860055      1.482428
  C      -1.837297     -2.702552      2.084131
  C      -2.838526     -2.056764      1.113155
  C      -2.533084     -0.586824      0.782556
  C      -3.738103      0.097704      0.190159
  C      -4.789230      0.517914      1.018882
  C      -5.937779      1.099207      0.490250
  C      -6.082511      1.283669     -0.897005
  C      -7.300362      1.909268     -1.457787
  C      -7.228439      2.746352     -2.584612
  C      -8.375152      3.345720     -3.105247
  C      -9.619492      3.120398     -2.511070
  C      -9.707431      2.287621     -1.393236
  C      -8.560645      1.689382     -0.872239
  C      -5.027349      0.864612     -1.724901
  C      -3.878348      0.283138     -1.190132
  C      -7.374809     -2.275621      2.323625
  C      -6.577491     -2.781980      3.527586
  C      -7.489953     -3.209314      4.691749
  C      -6.712331     -3.518057      5.972632
  C      -7.370149     -4.448222      6.956343
  C      -7.972405     -5.647090      6.544747
  C      -8.538802     -6.523798      7.464982
  C      -8.517928     -6.249487      8.844650
  C      -9.138232     -7.172507      9.816553
  C      -9.184420     -8.558674      9.574422
  C      -9.770996     -9.428640     10.491194
  C     -10.324356     -8.932309     11.673562
  C     -10.284836     -7.559754     11.929481
  C      -9.700050     -6.690667     11.011856
  C      -7.890600     -5.061303      9.257868
  C      -7.335070     -4.180803      8.332901
  C      -1.282142     -5.151876      6.727353
  C      -2.737765     -4.676557      6.700276
  C      -3.531115     -4.977791      8.000444
  C      -3.169295     -6.253002      8.780087
  C      -4.103040     -6.451869      9.947062
  C      -4.091582     -5.564248     11.034034
  C      -4.976508     -5.718762     12.097162
  C      -5.903110     -6.775876     12.117915
  C      -6.841686     -6.947494     13.246597
  C      -7.155072     -8.227945     13.731841
  C      -8.046598     -8.387932     14.791350
  C      -8.648950     -7.270270     15.383979
  C      -8.347211     -5.990887     14.910993
  C      -7.449374     -5.831319     13.855561
  C      -5.910396     -7.666893     11.032387
  C      -5.030948     -7.500512      9.964492
  H       0.241124     -3.358255      2.185236
  H      -0.027086     -1.867010      1.260765
  H      -0.457927     -3.428296      0.541501
  H      -1.744326     -2.027721      2.949930
  H      -3.835136     -2.103804      1.580888
  H      -2.903660     -2.644606      0.181898
  H      -1.677989     -0.512700      0.095213
  H      -2.243414     -0.069304      1.714223
  H      -4.698594      0.399927      2.103163
  H      -6.724439      1.447946      1.162049
  H      -6.258020      2.952830     -3.039692
  H      -8.295025      4.001779     -3.973110
  H     -10.515659      3.592551     -2.917247
  H     -10.676404      2.097506     -0.927080
  H      -8.642767      1.022143     -0.012293
  H      -5.116867      0.979849     -2.806395
  H      -3.075430     -0.036782     -1.858944
  H      -8.145071     -2.992655      2.007334
  H      -6.714322     -2.062920      1.471691
  H      -7.885469     -1.340757      2.595892
  H      -5.951424     -1.949802      3.880067
  H      -8.086841     -4.077844      4.374792
  H      -8.212856     -2.399130      4.877764
  H      -6.425809     -2.581678      6.475653
  H      -5.751439     -3.995826      5.678354
  H      -8.021550     -5.896382      5.481635
  H      -9.034468     -7.425901      7.104017
  H      -8.729874     -8.964870      8.669283
  H      -9.789020    -10.500478     10.284994
  H     -10.774661     -9.613689     12.395658
  H     -10.698913     -7.162538     12.856292
  H      -9.691496     -5.619835     11.220829
  H      -7.813905     -4.835359     10.322092
  H      -6.849756     -3.267881      8.684282
  H      -0.766045     -4.841112      5.807578
  H      -0.759606     -4.701154      7.582374
  H      -1.196157     -6.242233      6.824766
  H      -2.721837     -3.583493      6.603380
  H      -3.386551     -4.118294      8.673290
  H      -4.606509     -4.985299      7.761864
  H      -2.130963     -6.175995      9.141400
  H      -3.206416     -7.142586      8.133701
  H      -3.364650     -4.748411     11.056597
  H      -4.931291     -5.030594     12.943400
  H      -6.677008     -9.103869     13.284306
  H      -8.269970     -9.389944     15.159413
  H      -9.349941     -7.394949     16.211253
  H      -8.818134     -5.112906     15.363601
  H      -7.232271     -4.830349     13.477873
  H      -6.643660     -8.474015     11.012781
  H      -5.068881     -8.197308      9.123255
  N      -3.615093     -2.281032      4.633025
  N      -3.484924     -1.187069      5.175120
  H      -3.173139     -0.440593      4.522476
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.045189691864
  N      -2.387557     -3.961766      2.607209
  C      -2.188318     -5.149682      1.775132
  C      -2.759355     -6.363590      2.485503
  N      -4.075699     -6.008793      3.075753
  C      -5.142998     -5.902170      2.049523
  C      -6.242540     -4.994985      2.569913
  N      -5.624715     -3.856039      3.246960
  Mo     -3.806064     -3.967750      3.972106
  N      -3.374550     -5.152959      5.497830
  C      -3.603879     -6.590591      5.412590
  C      -4.463133     -6.899365      4.197118
  H      -4.127599     -6.956674      6.311450
  H      -2.638155     -7.127233      5.372098
  H      -5.515560     -6.689988      4.432738
  H      -4.382928     -7.958875      3.901158
  H      -6.855430     -4.657944      1.720198
  H      -6.920050     -5.539261      3.252200
  H      -4.693314     -5.452841      1.155093
  H      -5.524644     -6.901049      1.781253
  H      -1.116489     -5.327830      1.592798
  H      -2.655337     -5.017269      0.780443
  H      -2.096055     -6.655951      3.310164
  H      -2.858646     -7.223271      1.801917
  C      -0.464242     -2.852163      1.435176
  C      -1.849576     -2.692518      2.059709
  C      -2.868172     -2.046888      1.105947
  C      -2.560507     -0.581487      0.756327
  C      -3.765728      0.096921      0.157519
  C      -4.807126      0.550514      0.981045
  C      -5.954229      1.126964      0.443294
  C      -6.107763      1.272540     -0.948003
  C      -7.323135      1.893320     -1.519298
  C      -7.252010      2.689775     -2.676130
  C      -8.396304      3.282558     -3.209535
  C      -9.638491      3.092056     -2.598751
  C      -9.725696      2.301011     -1.450439
  C      -8.581317      1.709306     -0.916868
  C      -5.062340      0.818938     -1.770435
  C      -3.914648      0.243179     -1.226795
  C      -7.352507     -2.225988      2.440721
  C      -6.542774     -2.753145      3.627989
  C      -7.438859     -3.176705      4.806846
  C      -6.643040     -3.508547      6.071628
  C      -7.308174     -4.434010      7.056882
  C      -7.929300     -5.620591      6.642373
  C      -8.521150     -6.483195      7.559201
  C      -8.507332     -6.206982      8.938451
  C      -9.156836     -7.114566      9.905229
  C      -9.213900     -8.501870      9.673944
  C      -9.829183     -9.358494     10.586877
  C     -10.399463     -8.847065     11.755858
  C     -10.346741     -7.473868     12.001927
  C      -9.734647     -6.617551     11.086851
  C      -7.856958     -5.035240      9.355101
  C      -7.275729     -4.168622      8.433333
  C      -1.209853     -5.158990      6.735399
  C      -2.663237     -4.677091      6.704502
  C      -3.460898     -4.977010      8.002536
  C      -3.089391     -6.243286      8.791959
  C      -4.050783     -6.467279      9.930802
  C      -4.118705     -5.565842     11.003800
  C      -5.035250     -5.745403     12.035248
  C      -5.915515     -6.841007     12.036334
  C      -6.893144     -7.031655     13.127598
  C      -7.177632     -8.316904     13.622296
  C      -8.104165     -8.494988     14.647936
  C      -8.769584     -7.391303     15.196426
  C      -8.498577     -6.107896     14.712130
  C      -7.567325     -5.930195     13.690052
  C      -5.839471     -7.748668     10.967471
  C      -4.928764     -7.557633      9.931361
  H       0.226491     -3.354467      2.126921
  H      -0.049371     -1.860463      1.208233
  H      -0.497491     -3.419409      0.494299
  H      -1.742669     -2.016761      2.922812
  H      -3.853357     -2.083019      1.598064
  H      -2.957529     -2.641294      0.180611
  H      -1.707623     -0.517950      0.065387
  H      -2.266484     -0.054455      1.681562
  H      -4.709249      0.464054      2.067948
  H      -6.731567      1.504059      1.110970
  H      -6.283405      2.871629     -3.145708
  H      -8.315669      3.906276     -4.101213
  H     -10.532927      3.558472     -3.015391
  H     -10.692849      2.138341     -0.970030
  H      -8.665813      1.074492     -0.032567
  H      -5.157726      0.901119     -2.854495
  H      -3.119184     -0.103000     -1.891724
  H      -8.136600     -2.930448      2.130930
  H      -6.702966     -2.015427      1.579332
  H      -7.847300     -1.287526      2.729324
  H      -5.901036     -1.932025      3.977516
  H      -8.052887     -4.034147      4.495033
  H      -8.147706     -2.360186      5.013821
  H      -6.339751     -2.580687      6.579637
  H      -5.691063     -3.995464      5.761571
  H      -7.974997     -5.869412      5.579186
  H      -9.031470     -7.374392      7.195194
  H      -8.744121     -8.920702      8.782115
  H      -9.854966    -10.431976     10.389709
  H     -10.872368     -9.518352     12.475638
  H     -10.771395     -7.065101     12.919321
  H      -9.714346     -5.545691     11.288931
  H      -7.780286     -4.813442     10.419790
  H      -6.771788     -3.268811      8.787990
  H      -0.692047     -4.854171      5.814690
  H      -0.686064     -4.705774      7.588796
  H      -1.128096     -6.249345      6.837838
  H      -2.641044     -3.584448      6.607996
  H      -3.331284     -4.112224      8.671178
  H      -4.533500     -5.001588      7.756507
  H      -2.063708     -6.142316      9.180610
  H      -3.088367     -7.131666      8.143655
  H      -3.432407     -4.716524     11.039136
  H      -5.055206     -5.043353     12.870520
  H      -6.648444     -9.180917     13.210855
  H      -8.304822     -9.499947     15.023971
  H      -9.497034     -7.530278     15.997753
  H      -9.019845     -5.241173     15.129711
  H      -7.374329     -4.926900     13.302191
  H      -6.533608     -8.589354     10.935249
  H      -4.902430     -8.267433      9.101074
  N      -3.557900     -2.275620      4.657628
  N      -3.404235     -1.187605      5.204618
  H      -3.151129     -0.424423      4.541531
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.045557153052
  N      -2.385688     -3.958207      2.622068
  C      -2.179740     -5.142383      1.787423
  C      -2.768919     -6.356345      2.482451
  N      -4.093336     -5.998057      3.050525
  C      -5.141402     -5.876931      2.007221
  C      -6.243184     -4.967898      2.517857
  N      -5.629819     -3.838946      3.215986
  Mo     -3.824916     -3.965329      3.963149
  N      -3.420365     -5.163850      5.486134
  C      -3.665464     -6.597730      5.391586
  C      -4.508294     -6.889932      4.161032
  H      -4.209137     -6.960462      6.279618
  H      -2.706435     -7.146734      5.364443
  H      -5.561874     -6.669221      4.381186
  H      -4.436701     -7.949346      3.861556
  H      -6.840594     -4.619825      1.660156
  H      -6.935361     -5.515545      3.183720
  H      -4.673927     -5.422693      1.123833
  H      -5.525380     -6.870622      1.723644
  H      -1.106779     -5.326128      1.619960
  H      -2.630437     -5.002349      0.786205
  H      -2.121556     -6.653635      3.318462
  H      -2.858713     -7.213276      1.794075
  C      -0.440225     -2.846796      1.483529
  C      -1.833853     -2.688794      2.090098
  C      -2.839385     -2.035413      1.127675
  C      -2.528365     -0.568338      0.788665
  C      -3.733813      0.113052      0.194006
  C      -4.781279      0.550836      1.018801
  C      -5.933899      1.118407      0.482831
  C      -6.086323      1.271886     -0.907799
  C      -7.311774      1.871197     -1.479427
  C      -7.253912      2.677210     -2.631632
  C      -8.409368      3.241213     -3.170989
  C      -9.649723      3.010993     -2.571928
  C      -9.723195      2.211913     -1.426933
  C      -8.567453      1.649554     -0.886979
  C      -5.032956      0.839117     -1.731452
  C      -3.880193      0.270947     -1.189686
  C      -7.334204     -2.194314      2.386326
  C      -6.547620     -2.732910      3.584523
  C      -7.465278     -3.159906      4.746844
  C      -6.686236     -3.496717      6.021118
  C      -7.360627     -4.424421      6.998151
  C      -7.965717     -5.618546      6.577257
  C      -8.548907     -6.492241      7.489882
  C      -8.542143     -6.218309      8.870036
  C      -9.168197     -7.144314      9.835279
  C      -9.187942     -8.530954      9.600624
  C      -9.769226     -9.406713     10.518807
  C     -10.343835     -8.914580     11.694738
  C     -10.330846     -7.541081     11.941621
  C      -9.751432     -6.666202     11.022279
  C      -7.915751     -5.034073      9.292401
  C      -7.342845     -4.157006      8.374865
  C      -1.253354     -5.195690      6.719941
  C      -2.703741     -4.701100      6.694372
  C      -3.497644     -4.999695      7.995769
  C      -3.134828     -6.274826      8.777803
  C      -4.074350     -6.478905      9.939168
  C      -4.085859     -5.585888     11.021681
  C      -4.981263     -5.745606     12.075210
  C      -5.895422     -6.814058     12.091823
  C      -6.851781     -6.982278     13.205788
  C      -7.186852     -8.262721     13.681418
  C      -8.091987     -8.420274     14.729540
  C      -8.686345     -7.300948     15.320397
  C      -8.364386     -6.021799     14.856475
  C      -7.454857     -5.864695     13.811694
  C      -5.873627     -7.714992     11.014270
  C      -4.985344     -7.542372      9.955330
  H       0.241253     -3.351602      2.182496
  H      -0.021794     -1.855109      1.265182
  H      -0.461562     -3.411082      0.540492
  H      -1.737565     -2.018191      2.958768
  H      -3.829779     -2.073195      1.609229
  H      -2.919294     -2.624013      0.198264
  H      -1.675334     -0.500682      0.097811
  H      -2.232436     -0.048480      1.717305
  H      -4.685804      0.455462      2.105282
  H      -6.718197      1.478169      1.151840
  H      -6.287712      2.887478     -3.093621
  H      -8.339187      3.871542     -4.060118
  H     -10.553386      3.452420     -2.994472
  H     -10.688312      2.018760     -0.955982
  H      -8.641680      1.006789     -0.006603
  H      -5.127457      0.926899     -2.815432
  H      -3.080462     -0.063258     -1.855904
  H      -8.116274     -2.893358      2.055485
  H      -6.667247     -1.978665      1.538278
  H      -7.830759     -1.257149      2.672948
  H      -5.907266     -1.917086      3.950380
  H      -8.076035     -4.015534      4.422587
  H      -8.175340     -2.343300      4.946796
  H      -6.388037     -2.570627      6.534773
  H      -5.732000     -3.986263      5.720159
  H      -8.000096     -5.868069      5.513362
  H      -9.043361     -7.392911      7.123039
  H      -8.713620     -8.932866      8.702970
  H      -9.765062    -10.479583     10.320326
  H     -10.792196     -9.600095     12.417499
  H     -10.765623     -7.145595     12.860790
  H      -9.761681     -5.594360     11.223844
  H      -7.850357     -4.810900     10.358416
  H      -6.855475     -3.247726      8.733843
  H      -0.733051     -4.884105      5.802581
  H      -0.724936     -4.756368      7.578717
  H      -1.181237     -6.288386      6.809811
  H      -2.672523     -3.607671      6.603307
  H      -3.349662     -4.140060      8.667605
  H      -4.572655     -5.008785      7.758145
  H      -2.099232     -6.193094      9.144597
  H      -3.166088     -7.163509      8.130636
  H      -3.372768     -4.758038     11.045850
  H      -4.955611     -5.050072     12.916027
  H      -6.713845     -9.141041     13.237131
  H      -8.330908     -9.422696     15.090610
  H      -9.396337     -7.424118     16.139842
  H      -8.829704     -5.142128     15.306892
  H      -7.224641     -4.862931     13.440802
  H      -6.589540     -8.537839     10.993103
  H      -5.002520     -8.246926      9.119764
  N      -3.577264     -2.281372      4.662202
  N      -3.428036     -1.195841      5.211920
  H      -3.164279     -0.430902      4.553133
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.045636184978
  N      -2.373401     -3.964604      2.601137
  C      -2.169928     -5.148552      1.765575
  C      -2.750739     -6.364491      2.465727
  N      -4.069986     -6.007897      3.046555
  C      -5.127821     -5.889769      2.012516
  C      -6.229527     -4.987282      2.535872
  N      -5.614968     -3.855070      3.226903
  Mo     -3.800720     -3.976740      3.956014
  N      -3.385243     -5.172924      5.478842
  C      -3.624129     -6.608044      5.383271
  C      -4.473904     -6.903051      4.158372
  H      -4.158511     -6.975812      6.274826
  H      -2.662373     -7.151570      5.347946
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  H      -4.399921     -7.961348      3.856057
  H      -6.839107     -4.642598      1.685739
  H      -6.911333     -5.538826      3.208864
  H      -4.669747     -5.431010      1.126754
  H      -5.508357     -6.885369      1.729942
  H      -1.097106     -5.328573      1.590734
  H      -2.627496     -5.009862      0.767445
  H      -2.095571     -6.660688      3.295333
  H      -2.846865     -7.222158      1.779181
  C      -0.444447     -2.849800      1.438370
  C      -1.829979     -2.693833      2.062995
  C      -2.847528     -2.040661      1.114142
  C      -2.536263     -0.576772      0.764186
  C      -3.746625      0.106331      0.182501
  C      -4.779147      0.554077      1.019799
  C      -5.935387      1.126562      0.497952
  C      -6.106793      1.274051     -0.890428
  C      -7.334423      1.883521     -1.446059
  C      -7.283857      2.689923     -2.596622
  C      -8.441193      3.268856     -3.116319
  C      -9.675785      3.053803     -2.497831
  C      -9.741829      2.253550     -1.354746
  C      -8.584104      1.675724     -0.834817
  C      -5.069483      0.829264     -1.727310
  C      -3.912801      0.256628     -1.199572
  C      -7.338028     -2.222148      2.420325
  C      -6.535723     -2.756099      3.607766
  C      -7.440003     -3.189747      4.775285
  C      -6.651934     -3.525587      6.042909
  C      -7.320837     -4.456978      7.018196
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  C      -8.497985     -6.535011      7.505362
  C      -8.513072     -6.250681      8.883826
  C      -9.158235     -7.170134      9.842855
  C      -9.173532     -8.559832      9.618057
  C      -9.784340     -9.426341     10.522114
  C     -10.396430     -8.921683     11.671588
  C     -10.389176     -7.544807     11.908186
  C      -9.776292     -6.679931     11.005788
  C      -7.899394     -5.057350      9.308652
  C      -7.319353     -4.181506      8.393969
  C      -1.224814     -5.206952      6.723136
  C      -2.673677     -4.708884      6.689487
  C      -3.475924     -4.999168      7.987689
  C      -3.119280     -6.267558      8.782784
  C      -4.069782     -6.462894      9.937064
  C      -4.101374     -5.553264     11.005444
  C      -5.009801     -5.702453     12.049369
  C      -5.916578     -6.777405     12.071739
  C      -6.886367     -6.934458     13.175639
  C      -7.216037     -8.208493     13.670926
  C      -8.135045     -8.355758     14.708337
  C      -8.748924     -7.232208     15.268782
  C      -8.431974     -5.958842     14.785527
  C      -7.508058     -5.811941     13.751812
  C      -5.874799     -7.694616     11.008776
  C      -4.973417     -7.532731      9.958884
  H       0.245487     -3.357674      2.126017
  H      -0.028404     -1.857342      1.219831
  H      -0.477324     -3.409102      0.493111
  H      -1.722265     -2.024556      2.931090
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  H      -1.692700     -0.516390      0.061090
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  H      -4.668647      0.463707      2.104629
  H      -6.707549      1.494541      1.175900
  H      -6.321524      2.888307     -3.072863
  H      -8.377090      3.900080     -4.004133
  H     -10.580857      3.508087     -2.904169
  H     -10.702574      2.072652     -0.868463
  H      -8.651584      1.033935      0.045838
  H      -5.179063      0.914661     -2.809813
  H      -3.125034     -0.085468     -1.875314
  H      -8.119652     -2.924792      2.098422
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  H      -7.834953     -1.287076      2.711963
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  H      -7.932280     -5.915671      5.532854
  H      -8.981997     -7.442816      7.137447
  H      -8.674629     -8.969989      8.738280
  H      -9.776066    -10.502141     10.332220
  H     -10.869844     -9.599676     12.381905
  H     -10.854988     -7.139485     12.806450
  H      -9.793418     -5.604790     11.196475
  H      -7.853137     -4.824249     10.374099
  H      -6.844660     -3.263955      8.753754
  H      -0.700064     -4.903776      5.806257
  H      -0.699034     -4.763235      7.580135
  H      -1.155800     -6.298661      6.821024
  H      -2.639061     -3.616035      6.594411
  H      -3.333711     -4.133830      8.653420
  H      -4.549671     -5.009791      7.743532
  H      -2.086983     -6.182352      9.158357
  H      -3.143830     -7.161944      8.142735
  H      -3.393793     -4.720343     11.026630
  H      -4.999300     -4.993729     12.879596
  H      -6.729533     -9.090246     13.249058
  H      -8.370388     -9.353841     15.084332
  H      -9.470091     -7.347469     16.079634
  H      -8.912549     -5.076073     15.211747
  H      -7.281757     -4.815511     13.365213
  H      -6.585050     -8.522396     10.990854
  H      -4.975275     -8.250179      9.133880
  N      -3.551021     -2.290551      4.655995
  N      -3.397797     -1.204921      5.207687
  H      -3.101936     -0.452872      4.560274
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.045762725210
  N      -2.379799     -3.958448      2.599445
  C      -2.186750     -5.140112      1.757996
  C      -2.762739     -6.357498      2.459593
  N      -4.075507     -6.000835      3.055105
  C      -5.144468     -5.878770      2.033023
  C      -6.239445     -4.975796      2.569655
  N      -5.616025     -3.845605      3.255641
  Mo     -3.795129     -3.971193      3.966573
  N      -3.366569     -5.170251      5.482436
  C      -3.603557     -6.605460      5.384774
  C      -4.467804     -6.897457      4.169630
  H      -4.125992     -6.977634      6.281647
  H      -2.641347     -7.147337      5.335250
  H      -5.517183     -6.679440      4.409771
  H      -4.399045     -7.955278      3.864747
  H      -6.858090     -4.629464      1.727317
  H      -6.914117     -5.527574      3.249227
  H      -4.695084     -5.419291      1.143291
  H      -5.530304     -6.873058      1.752419
  H      -1.115896     -5.321645      1.571859
  H      -2.653926     -4.997312      0.764844
  H      -2.099392     -6.657507      3.281171
  H      -2.866817     -7.212768      1.771168
  C      -0.453964     -2.845336      1.430463
  C      -1.837109     -2.687746      2.060275
  C      -2.858007     -2.032924      1.115596
  C      -2.542942     -0.571815      0.757739
  C      -3.751085      0.109452      0.169839
  C      -4.782102      0.569534      1.002021
  C      -5.936761      1.139365      0.473685
  C      -6.107805      1.271714     -0.916091
  C      -7.333781      1.877512     -1.479077
  C      -7.281350      2.670494     -2.638837
  C      -8.437512      3.244629     -3.166277
  C      -9.672945      3.038090     -2.546677
  C      -9.740673      2.251749     -1.394141
  C      -8.584015      1.678878     -0.866336
  C      -5.071837      0.814690     -1.747992
  C      -3.916936      0.244632     -1.213877
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  C      -6.529641     -2.743110      3.643889
  C      -7.429175     -3.174250      4.815556
  C      -6.635923     -3.519829      6.078118
  C      -7.309236     -4.450266      7.051612
  C      -7.900149     -5.651239      6.626061
  C      -8.495219     -6.523932      7.531971
  C      -8.518986     -6.238822      8.909906
  C      -9.171219     -7.157307      9.865345
  C      -9.176714     -8.547335      9.645572
  C      -9.793670     -9.413309     10.546207
  C     -10.422230     -8.907711     11.686813
  C     -10.424845     -7.530496     11.918336
  C      -9.805133     -6.665963     11.019634
  C      -7.906104     -5.047365      9.338127
  C      -7.317202     -4.173666      8.426781
  C      -1.203535     -5.210098      6.722308
  C      -2.650918     -4.708921      6.691442
  C      -3.451807     -4.999534      7.990323
  C      -3.093768     -6.267910      8.784337
  C      -4.050458     -6.470779      9.931746
  C      -4.096568     -5.563528     11.001467
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  C      -8.152518     -8.393258     14.660204
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  C      -8.439819     -5.995486     14.757763
  C      -7.511704     -5.843441     13.728935
  C      -5.856581     -7.715462     10.986228
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  H       0.237426     -3.355783      2.115509
  H      -0.036818     -1.853157      1.212000
  H      -0.490867     -3.403558      0.484172
  H      -1.725559     -2.018789      2.928356
  H      -3.838422     -2.059999      1.618555
  H      -2.962275     -2.627571      0.192800
  H      -1.698563     -0.517808      0.055000
  H      -2.231550     -0.043161      1.675619
  H      -4.671789      0.491041      2.087697
  H      -6.707756      1.516956      1.147590
  H      -6.318551      2.862285     -3.116538
  H      -8.371788      3.865315     -4.061343
  H     -10.577297      3.488112     -2.959246
  H     -10.701951      2.077822     -0.906666
  H      -8.653415      1.047935      0.021945
  H      -5.180868      0.888431     -2.831356
  H      -3.130176     -0.107166     -1.885724
  H      -8.121839     -2.898945      2.141750
  H      -6.683243     -1.984036      1.605594
  H      -7.826353     -1.264772      2.759081
  H      -5.885637     -1.927116      4.001838
  H      -8.046981     -4.027338      4.496829
  H      -8.133464     -2.356109      5.029947
  H      -6.331455     -2.597524      6.595764
  H      -5.687230     -4.007049      5.764595
  H      -7.915347     -5.906152      5.563079
  H      -8.978755     -7.430163      7.162096
  H      -8.665553     -8.957219      8.772480
  H      -9.777265    -10.489409     10.361008
  H     -10.900385     -9.585522     12.394811
  H     -10.903641     -7.124854     12.810173
  H      -9.828402     -5.590792     11.206119
  H      -7.867740     -4.814017     10.403417
  H      -6.843178     -3.257493      8.788938
  H      -0.679965     -4.908759      5.804453
  H      -0.675549     -4.766809      7.577854
  H      -1.136468     -6.301610      6.820651
  H      -2.613390     -3.616306      6.597542
  H      -3.310561     -4.134231      8.656145
  H      -4.524950     -5.012678      7.746315
  H      -2.064124     -6.179766      9.165851
  H      -3.111769     -7.160347      8.141557
  H      -3.394897     -4.726028     11.030258
  H      -5.012277     -5.013634     12.869048
  H      -6.743721     -9.121149     13.201458
  H      -8.393376     -9.393736     15.026113
  H      -9.487331     -7.391398     16.036377
  H      -8.918269     -5.114098     15.189779
  H      -7.280769     -4.844383     13.352097
  H      -6.560685     -8.548104     10.959970
  H      -4.936969     -8.263012      9.119321
  N      -3.538564     -2.286385      4.667593
  N      -3.379218     -1.202998      5.221624
  H      -3.122146     -0.436443      4.566354
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.045865650024
  N      -2.359963     -3.947065      2.590174
  C      -2.189971     -5.123502      1.736641
  C      -2.767457     -6.341108      2.435985
  N      -4.067416     -5.976879      3.054547
  C      -5.150554     -5.834954      2.049970
  C      -6.228413     -4.928080      2.612340
  N      -5.584332     -3.809119      3.298269
  Mo     -3.755467     -3.956702      3.977318
  N      -3.318629     -5.171169      5.478891
  C      -3.564155     -6.604351      5.370476
  C      -4.451166     -6.878568      4.168217
  H      -4.072149     -6.983441      6.272707
  H      -2.605933     -7.150844      5.297492
  H      -5.494195     -6.650880      4.427911
  H      -4.399220     -7.934726      3.854117
  H      -6.859193     -4.569564      1.783635
  H      -6.896168     -5.480975      3.297997
  H      -4.709958     -5.370506      1.158234
  H      -5.549917     -6.822302      1.764703
  H      -1.124009     -5.313132      1.533096
  H      -2.670054     -4.968049      0.751539
  H      -2.094404     -6.654783      3.244796
  H      -2.890300     -7.189380      1.742142
  C      -0.445357     -2.835387      1.400407
  C      -1.820246     -2.676653      2.047538
  C      -2.854284     -2.021130      1.117720
  C      -2.541916     -0.564267      0.742017
  C      -3.757399      0.107381      0.158234
  C      -4.777896      0.582217      0.995196
  C      -5.942481      1.136522      0.471301
  C      -6.134005      1.237961     -0.918413
  C      -7.372611      1.821679     -1.477276
  C      -7.343819      2.589345     -2.655413
  C      -8.512643      3.138450     -3.181129
  C      -9.737347      2.931245     -2.541917
  C      -9.781296      2.170826     -1.370438
  C      -8.611859      1.623364     -0.844028
  C      -5.107653      0.768171     -1.755530
  C      -3.942995      0.213506     -1.225953
  C      -7.284578     -2.133045      2.528577
  C      -6.481274     -2.698706      3.702288
  C      -7.380208     -3.128823      4.874956
  C      -6.584546     -3.497215      6.131693
  C      -7.272754     -4.422950      7.099757
  C      -7.854599     -5.626124      6.668701
  C      -8.469677     -6.492733      7.566657
  C      -8.524861     -6.197014      8.941627
  C      -9.197936     -7.108823      9.888830
  C      -9.182307     -8.501036      9.687884
  C      -9.818941     -9.360691     10.580649
  C     -10.489322     -8.846318     11.693308
  C     -10.513154     -7.466790     11.905869
  C      -9.872743     -6.608201     11.015616
  C      -7.923038     -5.002927      9.375807
  C      -7.311515     -4.136624      8.472264
  C      -1.158810     -5.250407      6.724899
  C      -2.598317     -4.726280      6.691116
  C      -3.408308     -5.012382      7.986224
  C      -3.063711     -6.285640      8.779753
  C      -4.036628     -6.493293      9.912258
  C      -4.105650     -5.587652     10.982134
  C      -5.036941     -5.751755     12.002848
  C      -5.932754     -6.836254     12.000811
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  C      -7.278615     -8.283150     13.546559
  C      -8.211979     -8.439082     14.569407
  C      -8.817795     -7.319391     15.146120
  C      -8.481011     -6.041199     14.690839
  C      -7.543464     -5.885661     13.671549
  C      -5.851808     -7.750233     10.937314
  C      -4.926031     -7.574980      9.911485
  H       0.252031     -3.352464      2.074463
  H      -0.027231     -1.843258      1.183166
  H      -0.494823     -3.387792      0.451206
  H      -1.697474     -2.009422      2.915477
  H      -3.824467     -2.040533      1.640221
  H      -2.979523     -2.621806      0.201410
  H      -1.704983     -0.518522      0.029612
  H      -2.220966     -0.025503      1.650623
  H      -4.651951      0.526742      2.080762
  H      -6.705750      1.524550      1.148326
  H      -6.389773      2.780450     -3.149881
  H      -8.465246      3.739342     -4.091236
  H     -10.651876      3.360508     -2.953650
  H     -10.733926      1.996706     -0.867634
  H      -8.663089      1.011737      0.059169
  H      -5.232690      0.818108     -2.838702
  H      -3.164892     -0.150890     -1.901517
  H      -8.082881     -2.815365      2.202631
  H      -6.631756     -1.914805      1.671295
  H      -7.761812     -1.192966      2.837274
  H      -5.823682     -1.895241      4.064595
  H      -8.012411     -3.970485      4.553818
  H      -8.071661     -2.302919      5.101966
  H      -6.267407     -2.583063      6.655985
  H      -5.642660     -3.994182      5.810711
  H      -7.846474     -5.887356      5.607008
  H      -8.944123     -7.402075      7.193697
  H      -8.640008     -8.915383      8.836024
  H      -9.785084    -10.438671     10.411978
  H     -10.983131     -9.519259     12.395454
  H     -11.025940     -7.055146     12.775955
  H      -9.910526     -5.531267     11.185967
  H      -7.912330     -4.761485     10.439821
  H      -6.845803     -3.218373      8.838394
  H      -0.627281     -4.954765      5.809276
  H      -0.626451     -4.816770      7.583377
  H      -1.108551     -6.343383      6.821186
  H      -2.542491     -3.633822      6.602415
  H      -3.264629     -4.148633      8.653746
  H      -4.480602     -5.018715      7.736082
  H      -2.038452     -6.202677      9.175493
  H      -3.076124     -7.174866      8.132245
  H      -3.409996     -4.745692     11.024147
  H      -5.051961     -5.046062     12.835405
  H      -6.796900     -9.163187     13.116260
  H      -8.463553     -9.441111     14.922312
  H      -9.548465     -7.442170     15.947076
  H      -8.955519     -5.160448     15.128371
  H      -7.302565     -4.884315     13.308103
  H      -6.548012     -8.589046     10.897457
  H      -4.896904     -8.292316      9.087115
  N      -3.473472     -2.282522      4.689327
  N      -3.294013     -1.208073      5.253191
  H      -3.063621     -0.429664      4.599783
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.045940681242
  N      -2.354390     -3.944620      2.577018
  C      -2.192720     -5.118446      1.718031
  C      -2.763370     -6.338534      2.419370
  N      -4.056227     -5.975522      3.054063
  C      -5.151200     -5.828808      2.062589
  C      -6.224063     -4.927569      2.643551
  N      -5.573591     -3.810584      3.326278
  Mo     -3.734193     -3.960298      3.979762
  N      -3.284079     -5.178058      5.474082
  C      -3.527168     -6.611252      5.360844
  C      -4.427938     -6.881154      4.168257
  H      -4.022668     -6.996365      6.267267
  H      -2.568822     -7.155667      5.272748
  H      -5.467408     -6.652841      4.440910
  H      -4.380645     -7.935856      3.849075
  H      -6.867277     -4.567048      1.825891
  H      -6.881597     -5.485491      3.335098
  H      -4.721147     -5.357413      1.169380
  H      -5.551898     -6.815416      1.774843
  H      -1.128072     -5.307130      1.504108
  H      -2.681779     -4.959883      0.737867
  H      -2.081630     -6.654364      3.219781
  H      -2.894227     -7.185279      1.724828
  C      -0.451644     -2.829190      1.372696
  C      -1.821016     -2.672131      2.032512
  C      -2.863369     -2.014482      1.113294
  C      -2.546825     -0.562403      0.723299
  C      -3.763697      0.109697      0.142856
  C      -4.770650      0.604907      0.983871
  C      -5.937351      1.159408      0.465011
  C      -6.144362      1.240216     -0.923417
  C      -7.385903      1.823021     -1.476990
  C      -7.365803      2.573146     -2.666257
  C      -8.537710      3.120797     -3.186583
  C      -9.756584      2.929260     -2.530767
  C      -9.791769      2.186406     -1.348000
  C      -8.619177      1.640611     -0.826766
  C      -5.131061      0.750767     -1.765037
  C      -3.964337      0.196214     -1.240465
  C      -7.277397     -2.129492      2.577752
  C      -6.466335     -2.701603      3.742564
  C      -7.358116     -3.135925      4.917744
  C      -6.556466     -3.513315      6.169020
  C      -7.249590     -4.440542      7.131598
  C      -7.816354     -5.649307      6.695192
  C      -8.444269     -6.515179      7.584874
  C      -8.527850     -6.212508      8.956741
  C      -9.216363     -7.122298      9.895064
  C      -9.189653     -8.514653      9.701886
  C      -9.841941     -9.371938     10.585969
  C     -10.538451     -8.855145     11.681862
  C     -10.573178     -7.475488     11.886711
  C      -9.917904     -6.618728     11.004498
  C      -7.940388     -5.013801      9.396957
  C      -7.315626     -4.147926      8.501420
  C      -1.128591     -5.269357      6.726424
  C      -2.564099     -4.736808      6.687452
  C      -3.379795     -5.015078      7.980986
  C      -3.041427     -6.284384      8.782316
  C      -4.023514     -6.487214      9.907698
  C      -4.104413     -5.575637     10.972003
  C      -5.044641     -5.736130     11.985045
  C      -5.940154     -6.821208     11.980573
  C      -6.942982     -6.984405     13.052697
  C      -7.311980     -8.261633     13.509199
  C      -8.253376     -8.413427     14.525162
  C      -8.850709     -7.291201     15.104977
  C      -8.497797     -6.014502     14.658654
  C      -7.553143     -5.863314     13.645411
  C      -5.846759     -7.741107     10.923238
  C      -4.910693     -7.570821      9.905750
  H       0.251096     -3.351005      2.037816
  H      -0.034401     -1.836190      1.158118
  H      -0.509453     -3.375922      0.420328
  H      -1.690396     -2.007212      2.901377
  H      -3.826716     -2.025082      1.649213
  H      -3.005008     -2.620013      0.202528
  H      -1.715625     -0.527830      0.003523
  H      -2.215706     -0.016871      1.623974
  H      -4.632118      0.565824      2.068304
  H      -6.689972      1.563378      1.144464
  H      -6.416114      2.751391     -3.173897
  H      -8.497263      3.708342     -4.105562
  H     -10.673652      3.357195     -2.938234
  H     -10.739923      2.024792     -0.832254
  H      -8.663177      1.042693      0.085830
  H      -5.268533      0.785872     -2.847116
  H      -3.196536     -0.183655     -1.919039
  H      -8.078672     -2.808577      2.253418
  H      -6.630700     -1.907861      1.717490
  H      -7.751269     -1.190006      2.894869
  H      -5.805303     -1.900680      4.103992
  H      -7.994530     -3.975127      4.597018
  H      -8.046123     -2.308780      5.153880
  H      -6.235094     -2.602892      6.698016
  H      -5.617673     -4.010564      5.841722
  H      -7.787259     -5.914347      5.634784
  H      -8.906546     -7.429494      7.208601
  H      -8.627908     -8.929090      8.862639
  H      -9.799404    -10.449907     10.424564
  H     -11.044398     -9.526199     12.377623
  H     -11.108085     -7.062944     12.743443
  H      -9.963155     -5.541581     11.167452
  H      -7.954275     -4.767092     10.459551
  H      -6.862452     -3.224944      8.871553
  H      -0.592781     -4.981655      5.811090
  H      -0.596329     -4.835016      7.584007
  H      -1.084816     -6.361721      6.827897
  H      -2.500595     -3.645191      6.597016
  H      -3.238756     -4.148057      8.644432
  H      -4.450197     -5.021746      7.726503
  H      -2.019624     -6.200480      9.185335
  H      -3.049548     -7.176279      8.138561
  H      -3.410961     -4.732013     11.016704
  H      -5.066920     -5.025926     12.813575
  H      -6.837918     -9.144725     13.076940
  H      -8.518487     -9.414788     14.869778
  H      -9.587404     -7.411071     15.900782
  H      -8.965439     -5.131271     15.098162
  H      -7.300200     -4.862490     13.289319
  H      -6.540726     -8.581534     10.879782
  H      -4.871911     -8.293822      9.086657
  N      -3.446877     -2.288514      4.697566
  N      -3.260329     -1.218066      5.267466
  H      -3.052671     -0.430483      4.615305
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046022986248
  N      -2.332686     -3.941444      2.568871
  C      -2.182249     -5.114239      1.706013
  C      -2.756423     -6.332769      2.407285
  N      -4.043084     -5.963155      3.051368
  C      -5.143610     -5.804497      2.067095
  C      -6.207864     -4.902238      2.661094
  N      -5.547294     -3.791212      3.344201
  Mo     -3.702321     -3.955541      3.982556
  N      -3.252377     -5.182635      5.470767
  C      -3.505232     -6.613963      5.351278
  C      -4.414920     -6.872057      4.163063
  H      -3.997100     -7.000159      6.259192
  H      -2.551290     -7.164467      5.254044
  H      -5.450938     -6.636892      4.442355
  H      -4.377078     -7.925186      3.837604
  H      -6.857071     -4.535305      1.850943
  H      -6.862701     -5.460631      3.354879
  H      -4.716809     -5.328036      1.175175
  H      -5.549128     -6.787377      1.774481
  H      -1.119567     -5.307600      1.486855
  H      -2.675008     -4.950200      0.728734
  H      -2.072364     -6.654483      3.203309
  H      -2.897226     -7.177196      1.711988
  C      -0.442836     -2.825420      1.345743
  C      -1.806194     -2.668495      2.018372
  C      -2.858064     -2.013858      1.108021
  C      -2.548157     -0.563137      0.708991
  C      -3.771999      0.101818      0.134421
  C      -4.769549      0.603587      0.982738
  C      -5.943620      1.150715      0.472789
  C      -6.167818      1.216475     -0.913698
  C      -7.417921      1.791136     -1.457159
  C      -7.414934      2.529978     -2.653325
  C      -8.594806      3.071487     -3.162298
  C      -9.804085      2.884994     -2.487481
  C      -9.822369      2.152601     -1.298030
  C      -8.641924      1.612679     -0.788320
  C      -5.163828      0.720644     -1.762857
  C      -3.989469      0.174003     -1.247141
  C      -7.246062     -2.096657      2.614452
  C      -6.432711     -2.680698      3.772053
  C      -7.323358     -3.117546      4.946800
  C      -6.522767     -3.508610      6.195188
  C      -7.225260     -4.436792      7.149253
  C      -7.772818     -5.651595      6.705458
  C      -8.413849     -6.518722      7.584025
  C      -8.531181     -6.210592      8.952133
  C      -9.234760     -7.121100      9.878841
  C      -9.198451     -8.513980      9.689663
  C      -9.866332     -9.371309     10.562131
  C     -10.587921     -8.854138     11.641476
  C     -10.632790     -7.473919     11.841968
  C      -9.961957     -6.617052     10.971667
  C      -7.962825     -5.005941      9.400293
  C      -7.323765     -4.139134      8.515791
  C      -1.103552     -5.305220      6.731962
  C      -2.531234     -4.752982      6.687458
  C      -3.356962     -5.022668      7.977128
  C      -3.035843     -6.294967      8.780904
  C      -4.026325     -6.489202      9.900439
  C      -4.103392     -5.578614     10.966077
  C      -5.048103     -5.733035     11.975872
  C      -5.953062     -6.810403     11.967239
  C      -6.959800     -6.968296     13.036591
  C      -7.345390     -8.243039     13.484920
  C      -8.290227     -8.389417     14.498466
  C      -8.874951     -7.264167     15.084744
  C      -8.505336     -5.989748     14.647093
  C      -7.557538     -5.844060     13.635871
  C      -5.863743     -7.728924     10.908426
  C      -4.923264     -7.564724      9.893826
  H       0.265696     -3.350073      2.002786
  H      -0.026990     -1.831620      1.131063
  H      -0.509521     -3.368784      0.391754
  H      -1.668070     -2.003443      2.886018
  H      -3.816324     -2.024276      1.652911
  H      -3.008872     -2.622954      0.200998
  H      -1.722107     -0.530446     -0.016823
  H      -2.213405     -0.010959      1.604097
  H      -4.617342      0.575581      2.065628
  H      -6.688828      1.560464      1.156877
  H      -6.472295      2.703895     -3.175381
  H      -8.568072      3.650879     -4.086739
  H     -10.727252      3.308899     -2.885613
  H     -10.763337      1.994882     -0.767649
  H      -8.671397      1.023060      0.130126
  H      -5.315437      0.745409     -2.843326
  H      -3.229126     -0.211315     -1.931047
  H      -8.052825     -2.769017      2.290103
  H      -6.602555     -1.872860      1.752461
  H      -7.713110     -1.156574      2.939622
  H      -5.765078     -1.885762      4.134597
  H      -7.966295     -3.950666      4.623596
  H      -8.005093     -2.287349      5.190102
  H      -6.194566     -2.604000      6.729709
  H      -5.588176     -4.009681      5.864092
  H      -7.717170     -5.920116      5.646861
  H      -8.859742     -7.438873      7.202422
  H      -8.617813     -8.927378      8.862849
  H      -9.815893    -10.449782     10.405144
  H     -11.106647     -9.524698     12.327900
  H     -11.189942     -7.062101     12.684716
  H     -10.016155     -5.539147     11.129007
  H      -8.004171     -4.755278     10.461070
  H      -6.885338     -3.211697      8.891718
  H      -0.560491     -5.027259      5.817684
  H      -0.568141     -4.876196      7.590400
  H      -1.074754     -6.397879      6.836480
  H      -2.452438     -3.662157      6.598864
  H      -3.212616     -4.156163      8.640593
  H      -4.426090     -5.018977      7.716096
  H      -2.015708     -6.220916      9.190493
  H      -3.047686     -7.187202      8.137485
  H      -3.402846     -4.741159     11.015513
  H      -5.066053     -5.023785     12.805287
  H      -6.882521     -9.129281     13.047567
  H      -8.568799     -9.389341     14.835676
  H      -9.614725     -7.379863     15.878372
  H      -8.962527     -5.103809     15.091764
  H      -7.291298     -4.844307     13.287317
  H      -6.564468     -8.563256     10.860113
  H      -4.887597     -8.287310      9.074252
  N      -3.399984     -2.290055      4.709362
  N      -3.201994     -1.226682      5.289428
  H      -2.998730     -0.433953      4.642684
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046092139521
  N      -2.311083     -3.938910      2.559374
  C      -2.175118     -5.109559      1.690702
  C      -2.751989     -6.326755      2.391873
  N      -4.030814     -5.950887      3.048612
  C      -5.138706     -5.776488      2.074891
  C      -6.191451     -4.871947      2.685735
  N      -5.517556     -3.769931      3.371345
  Mo     -3.665500     -3.952324      3.988316
  N      -3.212195     -5.192512      5.465830
  C      -3.477582     -6.621339      5.339031
  C      -4.400138     -6.864453      4.157445
  H      -3.964415     -7.008750      6.249000
  H      -2.529539     -7.179487      5.229360
  H      -5.431638     -6.622765      4.447165
  H      -4.373383     -7.915592      3.824365
  H      -6.846178     -4.494909      1.884382
  H      -6.844080     -5.431071      3.381393
  H      -4.716578     -5.294195      1.183824
  H      -5.552093     -6.754369      1.777041
  H      -1.115295     -5.308535      1.463036
  H      -2.674350     -4.938231      0.718130
  H      -2.064252     -6.655608      3.181806
  H      -2.904021     -7.167662      1.694722
  C      -0.437798     -2.819878      1.315661
  C      -1.794541     -2.664563      2.002178
  C      -2.856788     -2.013934      1.101104
  C      -2.554059     -0.563952      0.694248
  C      -3.785214      0.094537      0.126795
  C      -4.770485      0.608188      0.982643
  C      -5.952057      1.148304      0.482333
  C      -6.196514      1.194463     -0.901772
  C      -7.455380      1.760560     -1.434671
  C      -7.471450      2.479297     -2.643012
  C      -8.659470      3.012184     -3.142360
  C      -9.857734      2.836989     -2.445383
  C      -9.857362      2.124234     -1.243731
  C      -8.668959      1.592811     -0.743783
  C      -5.204390      0.687241     -1.758402
  C      -4.022346      0.148040     -1.252354
  C      -7.207501     -2.056357      2.666703
  C      -6.392583     -2.657408      3.814698
  C      -7.282285     -3.099372      4.988474
  C      -6.481883     -3.506167      6.232439
  C      -7.194681     -4.436668      7.176239
  C      -7.714856     -5.660316      6.723606
  C      -8.371794     -6.530184      7.587252
  C      -8.532943     -6.216178      8.949679
  C      -9.253588     -7.129336      9.860956
  C      -9.206197     -8.522768      9.675253
  C      -9.890252     -9.382218     10.533591
  C     -10.638812     -8.866741     11.595089
  C     -10.695062     -7.486077     11.792078
  C     -10.008376     -6.627231     10.936019
  C      -7.991125     -5.002826      9.407361
  C      -7.335819     -4.133193      8.537515
  C      -1.070975     -5.352613      6.736085
  C      -2.488602     -4.776029      6.685644
  C      -3.324858     -5.033246      7.971771
  C      -3.022625     -6.306788      8.780685
  C      -4.022875     -6.489789      9.893273
  C      -4.095912     -5.579522     10.959675
  C      -5.047964     -5.724582     11.964052
  C      -5.965285     -6.791531     11.948962
  C      -6.981761     -6.938881     13.010859
  C      -7.395677     -8.209515     13.446777
  C      -8.350684     -8.345862     14.452241
  C      -8.916810     -7.214421     15.044366
  C      -8.518409     -5.943995     14.619923
  C      -7.561563     -5.808494     13.615611
  C      -5.879355     -7.710171     10.889709
  C      -4.931743     -7.555188      9.880350
  H       0.277274     -3.345883      1.964278
  H      -0.024564     -1.825367      1.099013
  H      -0.514355     -3.361304      0.361428
  H      -1.649474     -1.998704      2.867921
  H      -3.809952     -2.025054      1.654840
  H      -3.015564     -2.625913      0.197278
  H      -1.733307     -0.531739     -0.037478
  H      -2.215993     -0.006447      1.584859
  H      -4.602275      0.594547      2.063504
  H      -6.687463      1.567996      1.171151
  H      -6.537011      2.644304     -3.182674
  H      -8.647664      3.575989     -4.076834
  H     -10.787097      3.254359     -2.835986
  H     -10.789960      1.974851     -0.696335
  H      -8.683301      1.017694      0.184229
  H      -5.372460      0.696896     -2.836741
  H      -3.271621     -0.246509     -1.941793
  H      -8.019807     -2.720984      2.338904
  H      -6.566749     -1.826180      1.803924
  H      -7.668046     -1.117719      3.004848
  H      -5.716696     -1.871325      4.181640
  H      -7.930595     -3.926753      4.660818
  H      -7.959031     -2.267880      5.240782
  H      -6.146388     -2.608543      6.773921
  H      -5.552780     -4.012660      5.896476
  H      -7.622980     -5.932887      5.668411
  H      -8.795246     -7.457809      7.197975
  H      -8.604249     -8.934626      8.863057
  H      -9.831172    -10.460963     10.379720
  H     -11.171304     -9.538229     12.270083
  H     -11.275631     -7.076428     12.619878
  H     -10.073380     -5.548930     11.088551
  H      -8.066601     -4.747837     10.465387
  H      -6.918524     -3.198880      8.921195
  H      -0.520360     -5.087154      5.822481
  H      -0.530776     -4.929968      7.594904
  H      -1.061156     -6.445304      6.844487
  H      -2.390979     -3.686632      6.598295
  H      -3.176480     -4.166487      8.633981
  H      -4.392031     -5.018911      7.703599
  H      -2.005086     -6.241794      9.197947
  H      -3.037573     -7.200489      8.139263
  H      -3.386847     -4.749528     11.013974
  H      -5.062826     -5.015126     12.793340
  H      -6.948018     -9.101188     13.005384
  H      -8.651889     -9.342852     14.778679
  H      -9.664375     -7.322060     15.832002
  H      -8.960449     -5.053008     15.069508
  H      -7.273075     -4.811202     13.277450
  H      -6.588594     -8.536989     10.836036
  H      -4.899433     -8.277509      9.060309
  N      -3.343690     -2.295971      4.727190
  N      -3.129770     -1.242401      5.319483
  H      -2.927426     -0.445741      4.680851
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046136131480
  N      -2.294665     -3.934508      2.553093
  C      -2.171747     -5.102251      1.678095
  C      -2.749907     -6.319266      2.378303
  N      -4.021288     -5.939430      3.047638
  C      -5.136043     -5.750251      2.084643
  C      -6.177769     -4.843045      2.710903
  N      -5.491482     -3.750213      3.400050
  Mo     -3.633572     -3.949335      3.997154
  N      -3.174897     -5.203552      5.462197
  C      -3.452531     -6.629845      5.328570
  C      -4.386717     -6.858937      4.152960
  H      -3.934949     -7.018866      6.240198
  H      -2.510024     -7.194665      5.207365
  H      -5.414472     -6.613943      4.452592
  H      -4.368265     -7.907865      3.812183
  H      -6.835657     -4.455687      1.916838
  H      -6.829196     -5.402821      3.407209
  H      -4.718349     -5.263297      1.193963
  H      -5.557954     -6.723145      1.782818
  H      -1.114875     -5.305779      1.441254
  H      -2.677964     -4.923449      0.710620
  H      -2.058243     -6.655251      3.161759
  H      -2.911928     -7.155998      1.678463
  C      -0.436389     -2.810692      1.293267
  C      -1.788599     -2.658414      1.989892
  C      -2.859514     -2.014020      1.094530
  C      -2.565432     -0.563036      0.684484
  C      -3.802264      0.088660      0.121224
  C      -4.779108      0.612569      0.980686
  C      -5.965798      1.146264      0.485720
  C      -6.224395      1.175261     -0.896493
  C      -7.488578      1.734872     -1.423480
  C      -7.517623      2.435696     -2.642113
  C      -8.710472      2.962843     -3.136139
  C      -9.900786      2.800138     -2.423154
  C      -9.887758      2.105102     -1.211113
  C      -8.694720      1.579093     -0.716838
  C      -5.240704      0.657412     -1.756546
  C      -4.053286      0.125018     -1.255952
  C      -7.174284     -2.019059      2.722612
  C      -6.356586     -2.636537      3.859876
  C      -7.243727     -3.084299      5.033991
  C      -6.442042     -3.506550      6.272024
  C      -7.162546     -4.440743      7.206424
  C      -7.663442     -5.668614      6.744660
  C      -8.335210     -6.541069      7.593846
  C      -8.531123     -6.225924      8.951457
  C      -9.268311     -7.141421      9.846970
  C      -9.218424     -8.534986      9.658958
  C      -9.919189     -9.396752     10.501370
  C     -10.687772     -8.883562     11.549120
  C     -10.746904     -7.502802     11.748522
  C     -10.043165     -6.642031     10.908962
  C      -8.006753     -5.008937      9.419059
  C      -7.336723     -4.136632      8.563344
  C      -1.039881     -5.402376      6.737810
  C      -2.447013     -4.800316      6.684081
  C      -3.291963     -5.044905      7.967366
  C      -3.009095     -6.320734      8.779982
  C      -4.018754     -6.491624      9.885777
  C      -4.087034     -5.581249     10.952365
  C      -5.046513     -5.715570     11.951183
  C      -5.976046     -6.771698     11.929806
  C      -7.001021     -6.908168     12.985107
  C      -7.434842     -8.174419     13.415078
  C      -8.398169     -8.300390     14.413865
  C      -8.952360     -7.162823     15.005984
  C      -8.533905     -5.896807     14.587779
  C      -7.569115     -5.771546     13.589578
  C      -5.895002     -7.690575     10.870148
  C      -4.940207     -7.546014      9.866252
  H       0.284588     -3.334618      1.937006
  H      -0.027149     -1.815488      1.072305
  H      -0.519583     -3.353687      0.340471
  H      -1.640102     -1.990325      2.853253
  H      -3.809983     -2.029095      1.652760
  H      -3.019840     -2.627299      0.191790
  H      -1.747407     -0.527696     -0.050039
  H      -2.227960     -0.002454      1.573379
  H      -4.599804      0.611586      2.059874
  H      -6.694344      1.574538      1.176559
  H      -6.589155      2.591799     -3.194519
  H      -8.708629      3.512565     -4.079056
  H     -10.833733      3.213483     -2.809491
  H     -10.814240      1.965346     -0.650932
  H      -8.699299      1.017529      0.219620
  H      -5.420001      0.653124     -2.833133
  H      -3.309273     -0.277576     -1.948076
  H      -7.991279     -2.676921      2.392381
  H      -6.537431     -1.781944      1.858635
  H      -7.629166     -1.082570      3.073989
  H      -5.673228     -1.858872      4.231161
  H      -7.896255     -3.906642      4.702153
  H      -7.916623     -2.252865      5.295539
  H      -6.099463     -2.616176      6.820661
  H      -5.518578     -4.017875      5.929596
  H      -7.543106     -5.941040      5.692364
  H      -8.743032     -7.471692      7.195625
  H      -8.601160     -8.946407      8.858158
  H      -9.858285    -10.475364     10.344969
  H     -11.234455     -9.556514     12.211276
  H     -11.343221     -7.094942     12.565798
  H     -10.112180     -5.564031     11.062879
  H      -8.106972     -4.753536     10.474924
  H      -6.934184     -3.199590      8.955633
  H      -0.483520     -5.149203      5.824136
  H      -0.492980     -4.987292      7.596301
  H      -1.050370     -6.494893      6.849155
  H      -2.330164     -3.712647      6.598324
  H      -3.136852     -4.178691      8.628959
  H      -4.357837     -5.018457      7.693511
  H      -1.993640     -6.265841      9.204475
  H      -3.028632     -7.215374      8.139766
  H      -3.368192     -4.759955     11.011105
  H      -5.057939     -5.006433     12.780800
  H      -6.996723     -9.071056     12.973742
  H      -8.715593     -9.294005     14.735016
  H      -9.706460     -7.262179     15.788486
  H      -8.966440     -5.001279     15.037641
  H      -7.264796     -4.777498     13.255958
  H      -6.613713     -8.508926     10.812618
  H      -4.911810     -8.267796      9.045607
  N      -3.293839     -2.302335      4.748561
  N      -3.065331     -1.259022      5.353732
  H      -2.875749     -0.452759      4.723596
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046177822622
  N      -2.286478     -3.928393      2.552653
  C      -2.169478     -5.093577      1.672926
  C      -2.747881     -6.311724      2.371010
  N      -4.015749     -5.931468      3.047240
  C      -5.133695     -5.731473      2.090671
  C      -6.169251     -4.823138      2.726565
  N      -5.476361     -3.737719      3.421875
  Mo     -3.614707     -3.947985      4.006660
  N      -3.150110     -5.214098      5.459876
  C      -3.438322     -6.638082      5.321406
  C      -4.379017     -6.856585      4.148471
  H      -3.919626     -7.027732      6.233432
  H      -2.500267     -7.208595      5.193505
  H      -5.405003     -6.611086      4.453630
  H      -4.364564     -7.903607      3.801568
  H      -6.826130     -4.427636      1.935698
  H      -6.821838     -5.384538      3.420342
  H      -4.717880     -5.240775      1.201107
  H      -5.561890     -6.700518      1.784950
  H      -1.114096     -5.299041      1.430843
  H      -2.679626     -4.909615      0.708535
  H      -2.054271     -6.651412      3.151113
  H      -2.913903     -7.145611      1.668680
  C      -0.436727     -2.798096      1.287874
  C      -1.788973     -2.650304      1.986209
  C      -2.863245     -2.012722      1.089765
  C      -2.575475     -0.559814      0.680807
  C      -3.815132      0.087744      0.119402
  C      -4.786064      0.621720      0.979353
  C      -5.975388      1.151046      0.486173
  C      -6.243005      1.165455     -0.894669
  C      -7.509722      1.720433     -1.419733
  C      -7.546060      2.406944     -2.646380
  C      -8.741265      2.930080     -3.139003
  C      -9.927113      2.777966     -2.416500
  C      -9.906938      2.097229     -1.196400
  C      -8.711640      1.575078     -0.703780
  C      -5.265161      0.637339     -1.755112
  C      -4.074940      0.109459     -1.256441
  C      -7.157497     -1.997582      2.764384
  C      -6.336759     -2.625102      3.893716
  C      -7.221821     -3.078760      5.067850
  C      -6.418797     -3.510678      6.301849
  C      -7.144019     -4.448499      7.229454
  C      -7.632036     -5.678721      6.761225
  C      -8.314667     -6.552994      7.599709
  C      -8.534423     -6.238109      8.953701
  C      -9.280868     -7.156266      9.838625
  C      -9.232186     -8.549304      9.645662
  C      -9.941098     -9.414086     10.478388
  C     -10.717186     -8.904665     11.522262
  C     -10.774916     -7.524456     11.727163
  C     -10.063517     -6.660981     10.896978
  C      -8.022298     -5.018689      9.428133
  C      -7.342468     -4.144126      8.582681
  C      -1.016850     -5.445377      6.732833
  C      -2.415225     -4.822358      6.681558
  C      -3.262486     -5.057131      7.964997
  C      -2.992568     -6.335084      8.778870
  C      -4.006790     -6.496492      9.881722
  C      -4.065725     -5.589109     10.951245
  C      -5.031107     -5.712844     11.945769
  C      -5.975330     -6.755530     11.916477
  C      -7.009664     -6.878823     12.964247
  C      -7.465702     -8.139586     13.388379
  C      -8.439091     -8.253135     14.378733
  C      -8.980810     -7.108536     14.968466
  C      -8.540215     -5.848026     14.556051
  C      -7.565556     -5.734959     13.565915
  C      -5.902832     -7.672585     10.854428
  C      -4.942504     -7.538064      9.854800
  H       0.287134     -3.317163      1.932177
  H      -0.031817     -1.802311      1.062559
  H      -0.520086     -3.345113      0.337464
  H      -1.643118     -1.979250      2.847681
  H      -3.814727     -2.033001      1.646160
  H      -3.017756     -2.625868      0.185976
  H      -1.758120     -0.520180     -0.054181
  H      -2.239861      0.000883      1.570291
  H      -4.599865      0.631433      2.057333
  H      -6.699250      1.587062      1.177079
  H      -6.621123      2.555765     -3.206727
  H      -8.744802      3.468360     -4.088482
  H     -10.861800      3.188359     -2.801777
  H     -10.829767      1.965816     -0.628291
  H      -8.711430      1.024696      0.239339
  H      -5.451162      0.620840     -2.830462
  H      -3.335707     -0.300977     -1.949088
  H      -7.975256     -2.652974      2.431510
  H      -6.523907     -1.753171      1.900209
  H      -7.611723     -1.064407      3.125634
  H      -5.650378     -1.852193      4.269362
  H      -7.874449     -3.899536      4.732285
  H      -7.894818     -2.249432      5.335331
  H      -6.073019     -2.625093      6.856135
  H      -5.498821     -4.024772      5.954581
  H      -7.492015     -5.949891      5.711188
  H      -8.711471     -7.485081      7.194163
  H      -8.609382     -8.960214      8.848854
  H      -9.881498    -10.491978     10.316388
  H     -11.271134     -9.579843     12.176377
  H     -11.375914     -7.118589     12.542045
  H     -10.133112     -5.583880     11.055990
  H      -8.138185     -4.763628     10.482447
  H      -6.951289     -3.205123      8.981650
  H      -0.459004     -5.201556      5.817706
  H      -0.461948     -5.037693      7.589664
  H      -1.044572     -6.537392      6.845244
  H      -2.282594     -3.736408      6.597358
  H      -3.099222     -4.192039      8.626201
  H      -4.327750     -5.021103      7.690202
  H      -1.977808     -6.288417      9.206289
  H      -3.018260     -7.229849      8.138982
  H      -3.335219     -4.778498     11.014644
  H      -5.036616     -5.006178     12.777533
  H      -7.037460     -9.041675     12.948646
  H      -8.774459     -9.242430     14.695186
  H      -9.742564     -7.198072     15.744667
  H      -8.962754     -4.947254     15.004647
  H      -7.243544     -4.745001     13.236424
  H      -6.633246     -8.480205     10.792476
  H      -4.921531     -8.256535      9.031079
  N      -3.265127     -2.308407      4.769694
  N      -3.027487     -1.273669      5.385957
  H      -2.855357     -0.456315      4.764812
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046222781360
  N      -2.269674     -3.916192      2.546301
  C      -2.162369     -5.074223      1.655543
  C      -2.737407     -6.297506      2.347473
  N      -3.997400     -5.920851      3.040427
  C      -5.123893     -5.701890      2.099110
  C      -6.148405     -4.795299      2.756935
  N      -5.443934     -3.723960      3.463750
  Mo     -3.575610     -3.949432      4.019892
  N      -3.096104     -5.237537      5.448843
  C      -3.397892     -6.657901      5.299589
  C      -4.352116     -6.858195      4.133708
  H      -3.873193     -7.052826      6.212575
  H      -2.465829     -7.234166      5.156227
  H      -5.374501     -6.614200      4.451720
  H      -4.343918     -7.901204      3.774477
  H      -6.806485     -4.384242      1.974974
  H      -6.799757     -5.362751      3.446601
  H      -4.714643     -5.202559      1.211213
  H      -5.562869     -6.663875      1.786016
  H      -1.109907     -5.280119      1.401326
  H      -2.681414     -4.879811      0.698032
  H      -2.037262     -6.645916      3.117843
  H      -2.911674     -7.124102      1.638552
  C      -0.434719     -2.768907      1.277448
  C      -1.787261     -2.633033      1.978467
  C      -2.868869     -2.006186      1.083220
  C      -2.592867     -0.550327      0.675009
  C      -3.838908      0.089182      0.119668
  C      -4.798783      0.639559      0.981562
  C      -5.994184      1.159905      0.493350
  C      -6.279626      1.148534     -0.884032
  C      -7.552285      1.693804     -1.403832
  C      -7.604511      2.354009     -2.644423
  C      -8.805374      2.867812     -3.132958
  C      -9.981929      2.732908     -2.392432
  C      -9.945924      2.078746     -1.158195
  C      -8.744969      1.565830     -0.669893
  C      -5.312837      0.603570     -1.746512
  C      -4.116416      0.084825     -1.253102
  C      -7.120381     -1.964378      2.845729
  C      -6.294742     -2.613805      3.958834
  C      -7.174407     -3.080117      5.132596
  C      -6.367438     -3.530862      6.357589
  C      -7.101997     -4.472017      7.275662
  C      -7.581948     -5.701307      6.797720
  C      -8.285735     -6.573515      7.620597
  C      -8.536067     -6.257984      8.969038
  C      -9.305484     -7.172702      9.836867
  C      -9.264683     -8.565727      9.641140
  C      -9.996127     -9.428037     10.456523
  C     -10.788484     -8.916302     11.486598
  C     -10.838094     -7.535985     11.694859
  C     -10.104471     -6.675297     10.881825
  C      -8.029909     -5.040780      9.454302
  C      -7.329331     -4.168130      8.624043
  C      -0.970131     -5.519949      6.724600
  C      -2.353725     -4.864150      6.671935
  C      -3.209196     -5.080724      7.953172
  C      -2.963218     -6.360121      8.772967
  C      -3.990496     -6.503767      9.865939
  C      -4.047859     -5.592106     10.931757
  C      -5.027301     -5.697291     11.914604
  C      -5.986626     -6.725630     11.876320
  C      -7.037323     -6.827561     12.909862
  C      -7.513527     -8.079386     13.338108
  C      -8.501094     -8.172446     14.316420
  C      -9.037089     -7.016097     14.889062
  C      -8.577281     -5.764453     14.471438
  C      -7.588040     -5.671508     13.493519
  C      -5.915207     -7.648212     10.818757
  C      -4.941171     -7.531584      9.830505
  H       0.294722     -3.279683      1.921995
  H      -0.038876     -1.770820      1.047486
  H      -0.516142     -3.320426      0.329513
  H      -1.646898     -1.959437      2.838833
  H      -3.819806     -2.034612      1.640150
  H      -3.017142     -2.619246      0.178481
  H      -1.779041     -0.504065     -0.063558
  H      -2.256862      0.010679      1.564037
  H      -4.598879      0.668793      2.056767
  H      -6.709118      1.608720      1.185384
  H      -6.687224      2.490515     -3.220178
  H      -8.820697      3.385073     -4.093947
  H     -10.920986      3.135920     -2.774724
  H     -10.860980      1.960959     -0.575240
  H      -8.734107      1.036150      0.284931
  H      -5.511744      0.565934     -2.819093
  H      -3.386267     -0.338711     -1.947572
  H      -7.941903     -2.612247      2.507221
  H      -6.492171     -1.706864      1.981321
  H      -7.570366     -1.036787      3.225818
  H      -5.601589     -1.850948      4.342716
  H      -7.828713     -3.896860      4.790419
  H      -7.846351     -2.254599      5.413012
  H      -6.014530     -2.654255      6.921464
  H      -5.453644     -4.048968      6.000679
  H      -7.419324     -5.970530      5.750561
  H      -8.675525     -7.503415      7.204164
  H      -8.631040     -8.982014      8.855821
  H      -9.942763    -10.505687     10.290228
  H     -11.361174     -9.589770     12.126224
  H     -11.449515     -7.126255     12.499785
  H     -10.169216     -5.598656     11.045218
  H      -8.165226     -4.786060     10.506346
  H      -6.946500     -3.230270      9.033021
  H      -0.406796     -5.291615      5.808779
  H      -0.405934     -5.123150      7.580222
  H      -1.025009     -6.610382      6.839891
  H      -2.195074     -3.781717      6.589068
  H      -3.035082     -4.216141      8.612163
  H      -4.272532     -5.030244      7.673506
  H      -1.951803     -6.325203      9.209624
  H      -2.995455     -7.256337      8.135309
  H      -3.304833     -4.793368     11.000558
  H      -5.032923     -4.988298     12.744422
  H      -7.089266     -8.990080     12.911788
  H      -8.852446     -9.154671     14.636875
  H      -9.809822     -7.089631     15.656090
  H      -8.995397     -4.855016     14.907100
  H      -7.249695     -4.688508     13.159855
  H      -6.657659     -8.444529     10.753047
  H      -4.920922     -8.252374      9.008804
  N      -3.210322     -2.324386      4.803817
  N      -2.956210     -1.305037      5.438465
  H      -2.829079     -0.465072      4.835183
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046258770078
  N      -2.268500     -3.901170      2.553731
  C      -2.164192     -5.054877      1.656554
  C      -2.740052     -6.281678      2.341866
  N      -3.997139     -5.906992      3.041142
  C      -5.125888     -5.675269      2.106086
  C      -6.145003     -4.769957      2.774814
  N      -5.435262     -3.707712      3.490618
  Mo     -3.564920     -3.944191      4.035303
  N      -3.076811     -5.247726      5.447349
  C      -3.390355     -6.664797      5.291046
  C      -4.351227     -6.851423      4.128149
  H      -3.864019     -7.061946      6.204048
  H      -2.463175     -7.246757      5.139677
  H      -5.371383     -6.605299      4.452050
  H      -4.349076     -7.891692      3.760985
  H      -6.801806     -4.349316      1.997073
  H      -6.797580     -5.341163      3.459943
  H      -4.717642     -5.170697      1.220738
  H      -5.571493     -6.632250      1.786608
  H      -1.112570     -5.260936      1.398587
  H      -2.685049     -4.853714      0.701418
  H      -2.038381     -6.635991      3.108098
  H      -2.917602     -7.103441      1.628164
  C      -0.436486     -2.744359      1.291176
  C      -1.792742     -2.615467      1.986520
  C      -2.874550     -1.996242      1.085933
  C      -2.605246     -0.538623      0.678594
  C      -3.852205      0.093179      0.117685
  C      -4.812317      0.652673      0.972953
  C      -6.008302      1.165877      0.478660
  C      -6.294095      1.137788     -0.898087
  C      -7.566529      1.676675     -1.424550
  C      -7.618481      2.323188     -2.672196
  C      -8.819086      2.831916     -3.166458
  C      -9.996033      2.705723     -2.424699
  C      -9.960132      2.065344     -1.183496
  C      -8.759290      1.557444     -0.689513
  C      -5.327255      0.583125     -1.754226
  C      -4.130338      0.071630     -1.254900
  C      -7.110758     -1.939867      2.892426
  C      -6.282956     -2.600188      3.997448
  C      -7.160642     -3.073961      5.169621
  C      -6.352589     -3.535287      6.390434
  C      -7.092480     -4.477109      7.303587
  C      -7.570159     -5.705993      6.821701
  C      -8.283073     -6.576775      7.638154
  C      -8.545578     -6.260049      8.983922
  C      -9.322022     -7.173984      9.846201
  C      -9.281021     -8.566662      9.650651
  C     -10.018385     -9.428657     10.461136
  C     -10.816924     -8.917218     11.486882
  C     -10.866212     -7.537133     11.695273
  C     -10.127749     -6.676602     10.886196
  C      -8.042208     -5.043215      9.473420
  C      -7.332178     -4.171988      8.649443
  C      -0.948390     -5.562533      6.711329
  C      -2.324041     -4.889778      6.668688
  C      -3.176016     -5.102467      7.952610
  C      -2.938154     -6.386598      8.767339
  C      -3.967176     -6.526439      9.858922
  C      -4.014839     -5.621969     10.931213
  C      -4.999914     -5.719510     11.909088
  C      -5.974320     -6.732936     11.858970
  C      -7.035028     -6.821629     12.883096
  C      -7.531774     -8.067181     13.306276
  C      -8.529526     -8.147389     14.275182
  C      -9.055987     -6.984279     14.842152
  C      -8.576578     -5.738654     14.428475
  C      -7.576494     -5.658423     13.460648
  C      -5.911062     -7.650480     10.796606
  C      -4.931582     -7.541007      9.813117
  H       0.293052     -3.249638      1.940049
  H      -0.045255     -1.744701      1.060282
  H      -0.511109     -3.298727      0.344268
  H      -1.660163     -1.939752      2.846458
  H      -3.827838     -2.030188      1.638513
  H      -3.013912     -2.609783      0.180188
  H      -1.788983     -0.488463     -0.057150
  H      -2.274830      0.024178      1.568380
  H      -4.612122      0.695139      2.047473
  H      -6.723319      1.622100      1.165598
  H      -6.701276      2.453253     -3.249516
  H      -8.833971      3.338612     -4.132892
  H     -10.934941      3.104885     -2.811411
  H     -10.875170      1.954866     -0.598971
  H      -8.749280      1.039074      0.271369
  H      -5.525551      0.532903     -2.826326
  H      -3.400064     -0.359186     -1.944592
  H      -7.933351     -2.583983      2.549816
  H      -6.484547     -1.674966      2.028836
  H      -7.559694     -1.015466      3.281606
  H      -5.587685     -1.841738      4.386142
  H      -7.816365     -3.887885      4.823236
  H      -7.831289     -2.249798      5.457206
  H      -5.996051     -2.663517      6.959696
  H      -5.441647     -4.054768      6.028599
  H      -7.398466     -5.975503      5.775917
  H      -8.669231     -7.506653      7.217865
  H      -8.643937     -8.984052      8.868538
  H      -9.964851    -10.506001     10.294310
  H     -11.394098     -9.590878     12.122461
  H     -11.481807     -7.126100     12.496595
  H     -10.192654     -5.600293     11.050419
  H      -8.186035     -4.788036     10.524254
  H      -6.952520     -3.234600      9.062326
  H      -0.387564     -5.338498      5.793113
  H      -0.375169     -5.174776      7.564841
  H      -1.016272     -6.652293      6.823847
  H      -2.151594     -3.809231      6.590069
  H      -2.992042     -4.241536      8.613549
  H      -4.239535     -5.043204      7.676983
  H      -1.926681     -6.360549      9.204109
  H      -2.977735     -7.279755      8.125930
  H      -3.260520     -4.834670     11.007693
  H      -4.999793     -5.015851     12.743417
  H      -7.115883     -8.983152     12.883273
  H      -8.897242     -9.124922     14.592176
  H      -9.836908     -7.047994     15.601580
  H      -8.987312     -4.824011     14.859635
  H      -7.221963     -4.679927     13.130342
  H      -6.665261     -8.434958     10.722987
  H      -4.918614     -8.255603      8.985939
  N      -3.191943     -2.327891      4.833559
  N      -2.929370     -1.317633      5.479402
  H      -2.831757     -0.463453      4.889566
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046296389906
  N      -2.265455     -3.885989      2.560996
  C      -2.159508     -5.036221      1.659399
  C      -2.738355     -6.266084      2.336762
  N      -3.994943     -5.893010      3.037139
  C      -5.122457     -5.649330      2.103623
  C      -6.139542     -4.747445      2.780226
  N      -5.428101     -3.693825      3.507153
  Mo     -3.557674     -3.938942      4.045677
  N      -3.065913     -5.255995      5.443893
  C      -3.390331     -6.669732      5.280546
  C      -4.353309     -6.843157      4.117366
  H      -3.866026     -7.067952      6.192075
  H      -2.467408     -7.257631      5.126022
  H      -5.371717     -6.592641      4.443391
  H      -4.357642     -7.880776      3.742930
  H      -6.794294     -4.317692      2.005887
  H      -6.794498     -5.323471      3.458954
  H      -4.712300     -5.138140      1.223003
  H      -5.571509     -6.601702      1.775066
  H      -1.107319     -5.241564      1.403006
  H      -2.677603     -4.829912      0.703901
  H      -2.037896     -6.626124      3.101389
  H      -2.916895     -7.083424      1.618298
  C      -0.434589     -2.719979      1.307533
  C      -1.794658     -2.597729      1.995795
  C      -2.875419     -1.984196      1.090105
  C      -2.610829     -0.525965      0.681273
  C      -3.858490      0.099162      0.114736
  C      -4.819933      0.664460      0.964319
  C      -6.016927      1.170667      0.464797
  C      -6.301743      1.129883     -0.911510
  C      -7.575167      1.661331     -1.443654
  C      -7.627344      2.298468     -2.696098
  C      -8.828882      2.799785     -3.195392
  C     -10.006484      2.674894     -2.454224
  C      -9.970188      2.043830     -1.208349
  C      -8.768215      1.543656     -0.709021
  C      -5.333268      0.569937     -1.762488
  C      -4.135820      0.065106     -1.257921
  C      -7.101787     -1.919351      2.921192
  C      -6.274748     -2.588874      4.021189
  C      -7.153028     -3.070109      5.189118
  C      -6.346261     -3.539111      6.408228
  C      -7.091381     -4.479335      7.318221
  C      -7.573441     -5.706138      6.834625
  C      -8.291778     -6.574210      7.649311
  C      -8.556173     -6.256040      8.994222
  C      -9.336753     -7.167477      9.855559
  C      -9.294075     -8.560368      9.663783
  C     -10.033716     -9.420168     10.474622
  C     -10.836091     -8.906480     11.496510
  C     -10.887114     -7.526010     11.700623
  C     -10.146847     -6.667413     10.890925
  C      -8.049260     -5.041292      9.485490
  C      -7.332540     -4.173159      8.663554
  C      -0.938041     -5.591309      6.702999
  C      -2.309398     -4.910357      6.666102
  C      -3.160820     -5.123925      7.950431
  C      -2.928335     -6.412455      8.759494
  C      -3.956785     -6.550439      9.851830
  C      -3.993904     -5.652872     10.930422
  C      -4.980048     -5.745868     11.907579
  C      -5.966246     -6.747449     11.850497
  C      -7.029924     -6.827836     12.872017
  C      -7.540995     -8.068617     13.290685
  C      -8.541325     -8.140163     14.257611
  C      -9.057127     -6.972804     14.825821
  C      -8.564222     -5.731515     14.415655
  C      -7.560799     -5.660122     13.450630
  C      -5.912589     -7.659512     10.783070
  C      -4.932023     -7.554324      9.799997
  H       0.293907     -3.221377      1.960328
  H      -0.047218     -1.718249      1.078578
  H      -0.501028     -3.274484      0.360276
  H      -1.669702     -1.921470      2.856264
  H      -3.830604     -2.021565      1.639183
  H      -3.008500     -2.599376      0.184613
  H      -1.792700     -0.474706     -0.052466
  H      -2.284288      0.040026      1.570364
  H      -4.620308      0.717459      2.038362
  H      -6.733262      1.631235      1.147485
  H      -6.709963      2.426629     -3.273469
  H      -8.844025      3.299535     -4.165482
  H     -10.946212      3.067956     -2.845016
  H     -10.885581      1.934485     -0.624299
  H      -8.757876      1.032372      0.255576
  H      -5.530454      0.510728     -2.834300
  H      -3.404375     -0.370288     -1.943483
  H      -7.925523     -2.559233      2.573932
  H      -6.475276     -1.649334      2.059488
  H      -7.549281     -0.996655      3.316240
  H      -5.578481     -1.833940      4.414852
  H      -7.809356     -3.881640      4.838017
  H      -7.822971     -2.246786      5.481601
  H      -5.986726     -2.670519      6.980833
  H      -5.436797     -4.059343      6.044441
  H      -7.401238     -5.976887      5.789075
  H      -8.680127     -7.503040      7.228719
  H      -8.654947     -8.979115      8.884077
  H      -9.978232    -10.497950     10.311827
  H     -11.414260     -9.578901     12.132473
  H     -11.506164     -7.112429     12.498155
  H     -10.212500     -5.590634     11.051740
  H      -8.195662     -4.785462     10.535822
  H      -6.949437     -3.237770      9.077689
  H      -0.377040     -5.366024      5.785070
  H      -0.361941     -5.210691      7.557634
  H      -1.011255     -6.681149      6.810377
  H      -2.129511     -3.830715      6.592209
  H      -2.971793     -4.266697      8.614409
  H      -4.224143     -5.058618      7.676726
  H      -1.916444     -6.394007      9.194526
  H      -2.974474     -7.302424      8.114293
  H      -3.230749     -4.874741     11.011923
  H      -4.972706     -5.047481     12.746250
  H      -7.134629     -8.987869     12.865561
  H      -8.920304     -9.114291     14.571519
  H      -9.840537     -7.029979     15.583182
  H      -8.966663     -4.813346     14.847316
  H      -7.194654     -4.684771     13.123995
  H      -6.675428     -8.435041     10.704400
  H      -4.926764     -8.263687      8.968236
  N      -3.180233     -2.330450      4.856805
  N      -2.911947     -1.327327      5.511332
  H      -2.843548     -0.462067      4.933318
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046335326580
  N      -2.250682     -3.859061      2.569772
  C      -2.148982     -5.001359      1.657233
  C      -2.734244     -6.236112      2.320048
  N      -3.984940     -5.863578      3.030161
  C      -5.114058     -5.591190      2.106442
  C      -6.121184     -4.695191      2.805657
  N      -5.399805     -3.661795      3.552088
  Mo     -3.526607     -3.930585      4.067713
  N      -3.025509     -5.277675      5.434225
  C      -3.374579     -6.683734      5.255379
  C      -4.348092     -6.826623      4.096785
  H      -3.850056     -7.085320      6.165648
  H      -2.462184     -7.284387      5.088173
  H      -5.360448     -6.566705      4.433641
  H      -4.369152     -7.857778      3.705582
  H      -6.775388     -4.244575      2.042948
  H      -6.778617     -5.279827      3.474453
  H      -4.703143     -5.065261      1.234993
  H      -5.572996     -6.532412      1.759927
  H      -1.097440     -5.207764      1.399123
  H      -2.665360     -4.781999      0.703896
  H      -2.033734     -6.611356      3.077143
  H      -2.921189     -7.042589      1.591626
  C      -0.432627     -2.673167      1.321467
  C      -1.795462     -2.564971      2.005539
  C      -2.881027     -1.963722      1.097639
  C      -2.629064     -0.504587      0.683626
  C      -3.880817      0.105541      0.109713
  C      -4.840636      0.685304      0.950905
  C      -6.041667      1.176789      0.445444
  C      -6.331206      1.106517     -0.928298
  C      -7.609053      1.621909     -1.466758
  C      -7.667840      2.234704     -2.730938
  C      -8.873557      2.719833     -3.235935
  C     -10.048454      2.602168     -2.489037
  C     -10.005411      1.995367     -1.231474
  C      -8.799076      1.511671     -0.726109
  C      -5.363817      0.532779     -1.771596
  C      -4.163035      0.042471     -1.261128
  C      -7.065589     -1.867035      3.003196
  C      -6.238305     -2.560914      4.087813
  C      -7.115523     -3.057528      5.248973
  C      -6.309887     -3.549899      6.460136
  C      -7.067760     -4.489329      7.359370
  C      -7.552513     -5.711640      6.866357
  C      -8.287377     -6.576484      7.669678
  C      -8.567536     -6.258124      9.011121
  C      -9.365767     -7.165653      9.860654
  C      -9.321250     -8.558930      9.672874
  C     -10.076246     -9.414943     10.473505
  C     -10.896249     -8.897227     11.479370
  C     -10.949599     -7.516219     11.678493
  C     -10.193683     -6.661169     10.879659
  C      -8.058122     -5.048433      9.512463
  C      -7.322470     -4.184330      8.702417
  C      -0.906074     -5.669282      6.690071
  C      -2.262844     -4.959876      6.659614
  C      -3.119358     -5.167315      7.942012
  C      -2.908551     -6.463629      8.744447
  C      -3.941918     -6.589199      9.833554
  C      -3.961572     -5.699852     10.919631
  C      -4.953635     -5.777116     11.892029
  C      -5.963383     -6.754182     11.822916
  C      -7.034700     -6.814492     12.837673
  C      -7.576726     -8.044118     13.248514
  C      -8.583725     -8.095575     14.209683
  C      -9.076829     -6.918506     14.778378
  C      -8.554109     -5.687506     14.374729
  C      -7.543123     -5.636575     13.416339
  C      -5.925974     -7.660057     10.749777
  C      -4.939818     -7.569718      9.770602
  H       0.298086     -3.168238      1.976241
  H      -0.054354     -1.667085      1.095408
  H      -0.489605     -3.226395      0.373102
  H      -1.680150     -1.888072      2.866526
  H      -3.836243     -2.008544      1.646111
  H      -3.007761     -2.582441      0.193763
  H      -1.809377     -0.450422     -0.048281
  H      -2.309534      0.069084      1.570145
  H      -4.636832      0.762271      2.022575
  H      -6.757107      1.648794      1.121285
  H      -6.752866      2.355971     -3.313509
  H      -8.894103      3.201192     -4.215258
  H     -10.991509      2.982288     -2.884463
  H     -10.918634      1.891848     -0.642911
  H      -8.782996      1.018874      0.247962
  H      -5.564630      0.451834     -2.841270
  H      -3.432572     -0.404356     -1.940397
  H      -7.895128     -2.494851      2.648519
  H      -6.441148     -1.586263      2.143465
  H      -7.505419     -0.947879      3.415000
  H      -5.535632     -1.817057      4.490983
  H      -7.777013     -3.860429      4.888006
  H      -7.780218     -2.235133      5.556443
  H      -5.939484     -2.692069      7.042257
  H      -5.406723     -4.074040      6.087880
  H      -7.369483     -5.982243      5.822376
  H      -8.675781     -7.502906      7.243656
  H      -8.670080     -8.979776      8.904376
  H     -10.018382    -10.493326     10.315930
  H     -11.485902     -9.567168     12.107008
  H     -11.583723     -7.098895     12.462282
  H     -10.260222     -5.583627     11.035564
  H      -8.217945     -4.794086     10.561164
  H      -6.936448     -3.253377      9.123955
  H      -0.340668     -5.448485      5.773587
  H      -0.322517     -5.306141      7.547339
  H      -0.999826     -6.758459      6.789721
  H      -2.059556     -3.883776      6.594598
  H      -2.918706     -4.316507      8.610653
  H      -4.181211     -5.084355      7.667271
  H      -1.897524     -6.464168      9.181168
  H      -2.968261     -7.349163      8.094207
  H      -3.180493     -4.940836     11.010054
  H      -4.934105     -5.085273     12.735839
  H      -7.189866     -8.970767     12.821562
  H      -8.986912     -9.061571     14.517883
  H      -9.866289     -6.960148     15.530421
  H      -8.939090     -4.761484     14.805685
  H      -7.152338     -4.668995     13.095763
  H      -6.706064     -8.417146     10.662491
  H      -4.947459     -8.272749      8.933522
  N      -3.130676     -2.340668      4.906226
  N      -2.843214     -1.355725      5.580449
  H      -2.835109     -0.468596      5.033109
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046355594624
  N      -2.253276     -3.848597      2.581826
  C      -2.142159     -4.992529      1.672355
  C      -2.735765     -6.226311      2.329258
  N      -3.990411     -5.851398      3.030083
  C      -5.112063     -5.574179      2.097888
  C      -6.123601     -4.680216      2.792384
  N      -5.407200     -3.648943      3.545856
  Mo     -3.537517     -3.922415      4.072890
  N      -3.040505     -5.272868      5.437297
  C      -3.396748     -6.676915      5.257349
  C      -4.364242     -6.814217      4.093196
  H      -3.880166     -7.074492      6.165221
  H      -2.486359     -7.282997      5.098340
  H      -5.376292     -6.548099      4.425665
  H      -4.389488     -7.844331      3.699868
  H      -6.774058     -4.227209      2.028187
  H      -6.785535     -5.266101      3.455648
  H      -4.693483     -5.044741      1.232364
  H      -5.567996     -6.513742      1.743445
  H      -1.087634     -5.198966      1.427031
  H      -2.646900     -4.773886      0.712811
  H      -2.041949     -6.605647      3.090347
  H      -2.920112     -7.031030      1.598309
  C      -0.434375     -2.661292      1.339393
  C      -1.800139     -2.554096      2.016590
  C      -2.882952     -1.956086      1.103883
  C      -2.630313     -0.498219      0.686529
  C      -3.878373      0.109197      0.100855
  C      -4.845761      0.688371      0.933698
  C      -6.043371      1.178117      0.417835
  C      -6.320536      1.107035     -0.958258
  C      -7.595234      1.620006     -1.507692
  C      -7.643180      2.237353     -2.769976
  C      -8.845983      2.719418     -3.284918
  C     -10.027790      2.593313     -2.550133
  C      -9.995449      1.981683     -1.294628
  C      -8.791965      1.501377     -0.778931
  C      -5.345023      0.534992     -1.793454
  C      -4.148376      0.045948     -1.272416
  C      -7.074144     -1.856736      2.989069
  C      -6.249286     -2.548452      4.077103
  C      -7.129848     -3.045762      5.234601
  C      -6.327952     -3.538417      6.447968
  C      -7.085959     -4.474969      7.348907
  C      -7.589959     -5.689843      6.856464
  C      -8.318519     -6.553031      7.667793
  C      -8.572684     -6.239417      9.015406
  C      -9.364757     -7.144931      9.873618
  C      -9.322277     -8.538454      9.687289
  C     -10.070285     -9.391577     10.497186
  C     -10.881026     -8.870607     11.508772
  C     -10.933191     -7.489423     11.705232
  C     -10.182822     -6.637084     10.898582
  C      -8.045471     -5.036456      9.515218
  C      -7.315172     -4.174556      8.697890
  C      -0.921837     -5.655870      6.693665
  C      -2.283600     -4.956731      6.666439
  C      -3.139288     -5.177825      7.947234
  C      -2.922361     -6.478365      8.740296
  C      -3.948912     -6.611726      9.835099
  C      -3.955532     -5.734745     10.931525
  C      -4.939239     -5.819256     11.911785
  C      -5.953868     -6.791105     11.840601
  C      -7.014435     -6.861813     12.866163
  C      -7.556974     -8.094607     13.265440
  C      -8.554664     -8.155297     14.235700
  C      -9.038705     -6.984042     14.824562
  C      -8.515357     -5.749494     14.432665
  C      -7.513221     -5.689890     13.465686
  C      -5.930621     -7.683040     10.755826
  C      -4.952440     -7.585781      9.769113
  H       0.293667     -3.154759      1.998041
  H      -0.056974     -1.654038      1.115832
  H      -0.484192     -3.213707      0.390363
  H      -1.689452     -1.876474      2.877424
  H      -3.839905     -2.001074      1.649298
  H      -3.007072     -2.577614      0.201610
  H      -1.805344     -0.446762     -0.039619
  H      -2.317784      0.080047      1.572556
  H      -4.650913      0.767538      2.006903
  H      -6.765359      1.649538      1.087135
  H      -6.722545      2.363772     -3.342474
  H      -8.858746      3.205014     -4.262326
  H     -10.968607      2.970814     -2.953403
  H     -10.914480      1.871388     -0.716080
  H      -8.782517      1.004509      0.193202
  H      -5.537122      0.454652     -2.864752
  H      -3.411357     -0.400246     -1.945020
  H      -7.904539     -2.483633      2.635690
  H      -6.448153     -1.580389      2.129277
  H      -7.512245     -0.934691      3.396579
  H      -5.548396     -1.803172      4.480476
  H      -7.792016     -3.846961      4.871705
  H      -7.793239     -2.221678      5.541415
  H      -5.954792     -2.680306      7.028153
  H      -5.424320     -4.063349      6.077524
  H      -7.428148     -5.958198      5.808407
  H      -8.722636     -7.474660      7.245824
  H      -8.677898     -8.958778      8.912936
  H     -10.013356    -10.470463     10.343305
  H     -11.464130     -9.538448     12.144170
  H     -11.561525     -7.070866     12.492922
  H     -10.246189     -5.558784     11.051248
  H      -8.188151     -4.786353     10.567275
  H      -6.911914     -3.249543      9.116947
  H      -0.355785     -5.421919      5.780782
  H      -0.343383     -5.296046      7.555911
  H      -1.004974     -6.747057      6.782852
  H      -2.088395     -3.878772      6.607310
  H      -2.942863     -4.330792      8.621894
  H      -4.201639     -5.096616      7.673656
  H      -1.908976     -6.480949      9.170751
  H      -2.984291     -7.359746      8.084671
  H      -3.170275     -4.980467     11.024646
  H      -4.909053     -5.137714     12.763576
  H      -7.178358     -9.016755     12.821615
  H      -8.958018     -9.124008     14.534801
  H      -9.821626     -7.032750     15.582902
  H      -8.893723     -4.827502     14.878237
  H      -7.122223     -4.719588     13.154302
  H      -6.714804     -8.435145     10.664828
  H      -4.970906     -8.279006      8.924097
  N      -3.143111     -2.333184      4.914526
  N      -2.855248     -1.348189      5.588952
  H      -2.875472     -0.458771      5.047453
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046397598187
  N      -2.242916     -3.846654      2.579304
  C      -2.134630     -4.989241      1.667747
  C      -2.730165     -6.222868      2.323176
  N      -3.981786     -5.846525      3.028912
  C      -5.105372     -5.562519      2.101231
  C      -6.112900     -4.668898      2.802196
  N      -5.392192     -3.641780      3.557638
  Mo     -3.520679     -3.922607      4.075956
  N      -3.021660     -5.278641      5.434184
  C      -3.382258     -6.681382      5.251221
  C      -4.353958     -6.812589      4.089719
  H      -3.864212     -7.080224      6.159281
  H      -2.473989     -7.289324      5.087963
  H      -5.364380     -6.546298      4.426985
  H      -4.382229     -7.841207      3.692592
  H      -6.764425     -4.211550      2.041362
  H      -6.774409     -5.255832      3.465057
  H      -4.687829     -5.029688      1.237199
  H      -5.564042     -6.499561      1.743767
  H      -1.080740     -5.197250      1.421043
  H      -2.639962     -4.767695      0.709263
  H      -2.035565     -6.606655      3.081316
  H      -2.918741     -7.024838      1.590232
  C      -0.434317     -2.653690      1.328480
  C      -1.797648     -2.550225      2.011896
  C      -2.886215     -1.955938      1.103637
  C      -2.637246     -0.498363      0.683339
  C      -3.887750      0.106523      0.100156
  C      -4.850792      0.691506      0.934133
  C      -6.050678      1.178464      0.420963
  C      -6.334683      1.098539     -0.953441
  C      -7.612054      1.607669     -1.499857
  C      -7.666337      2.216989     -2.765824
  C      -8.871871      2.695008     -3.278360
  C     -10.050063      2.572954     -2.537350
  C     -10.011481      1.969328     -1.278063
  C      -8.805406      1.492992     -0.764921
  C      -5.363384      0.520878     -1.789616
  C      -4.164367      0.034702     -1.271332
  C      -7.055699     -1.843391      3.011623
  C      -6.230131     -2.541137      4.095257
  C      -7.110218     -3.040581      5.252571
  C      -6.308264     -3.540542      6.462877
  C      -7.070348     -4.477571      7.360401
  C      -7.574109     -5.690430      6.863321
  C      -8.309976     -6.552714      7.668944
  C      -8.571561     -6.240488      9.015574
  C      -9.371844     -7.144912      9.867149
  C      -9.334813     -8.538302      9.677490
  C     -10.091433     -9.390310     10.480562
  C     -10.905698     -8.868202     11.488596
  C     -10.952509     -7.487228     11.688613
  C     -10.193205     -6.636129     10.888958
  C      -8.043784     -5.039901      9.520285
  C      -7.306906     -4.178719      8.708546
  C      -0.910109     -5.674309      6.697434
  C      -2.267901     -4.967189      6.666732
  C      -3.128728     -5.185463      7.944383
  C      -2.918884     -6.486133      8.739075
  C      -3.948977     -6.614510      9.831075
  C      -3.955168     -5.736450     10.926589
  C      -4.941991     -5.815916     11.904169
  C      -5.960259     -6.783767     11.830837
  C      -7.024260     -6.849935     12.853264
  C      -7.574191     -8.080553     13.250026
  C      -8.574629     -8.137169     14.217768
  C      -9.053619     -6.964081     14.807123
  C      -8.522891     -5.731828     14.417814
  C      -7.518331     -5.676162     13.452956
  C      -5.937972     -7.676269     10.746387
  C      -4.956513     -7.584159      9.762570
  H       0.297661     -3.145460      1.984029
  H      -0.060274     -1.645698      1.103185
  H      -0.487304     -3.206586      0.379873
  H      -1.685411     -1.872043      2.872176
  H      -3.840768     -2.001975      1.653187
  H      -3.013129     -2.578720      0.202569
  H      -1.814183     -0.446501     -0.044885
  H      -2.324006      0.081723      1.567935
  H      -4.650589      0.777315      2.005899
  H      -6.769303      1.654509      1.090608
  H      -6.748314      2.340672     -3.343177
  H      -8.889597      3.174198     -4.258853
  H     -10.992979      2.947244     -2.938788
  H     -10.927753      1.862147     -0.694625
  H      -8.790935      1.002300      0.210323
  H      -5.561097      0.433320     -2.859374
  H      -3.430686     -0.416000     -1.944629
  H      -7.888737     -2.467173      2.658478
  H      -6.431448     -1.565742      2.150891
  H      -7.490285     -0.921918      3.423964
  H      -5.526331     -1.799612      4.500568
  H      -7.774173     -3.839109      4.887055
  H      -7.772048     -2.216990      5.563575
  H      -5.931176     -2.686045      7.045660
  H      -5.407466     -4.068478      6.089458
  H      -7.406297     -5.957074      5.815847
  H      -8.714531     -7.472281      7.242972
  H      -8.687472     -8.959696      8.906151
  H     -10.039055    -10.469016     10.323580
  H     -11.496311     -9.534894     12.118407
  H     -11.583250     -7.068345     12.474133
  H     -10.252334     -5.557998     11.044359
  H      -8.191049     -4.791695     10.572268
  H      -6.903990     -3.255193      9.131245
  H      -0.339934     -5.442293      5.786677
  H      -0.332031     -5.319236      7.561941
  H      -1.000164     -6.765054      6.784748
  H      -2.066593     -3.890394      6.609507
  H      -2.932536     -4.338693      8.619587
  H      -4.189862     -5.101090      7.666779
  H      -1.906571     -6.491915      9.172560
  H      -2.981761     -7.368047      8.084145
  H      -3.167136     -4.985149     11.020998
  H      -4.911417     -5.133741     12.755488
  H      -7.198745     -9.004240     12.806647
  H      -8.983621     -9.104109     14.514798
  H      -9.838361     -7.009403     15.563924
  H      -8.897220     -4.808398     14.864076
  H      -7.121605     -4.707491     13.143362
  H      -6.725809     -8.424359     10.653394
  H      -4.976158     -8.277267      8.917474
  N      -3.118382     -2.338824      4.923494
  N      -2.821991     -1.359443      5.602347
  H      -2.867382     -0.463758      5.073037
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046496968885
  N      -2.216216     -3.840861      2.575696
  C      -2.115741     -4.981418      1.660740
  C      -2.720204     -6.212437      2.313111
  N      -3.962719     -5.828612      3.031884
  C      -5.091246     -5.527053      2.116039
  C      -6.086926     -4.631795      2.832277
  N      -5.353747     -3.613095      3.588072
  Mo     -3.478400     -3.917481      4.086081
  N      -2.976630     -5.285606      5.431227
  C      -3.347952     -6.685310      5.241655
  C      -4.330912     -6.801762      4.087730
  H      -3.826014     -7.086868      6.150428
  H      -2.444949     -7.297740      5.067996
  H      -5.336775     -6.534560      4.438122
  H      -4.367719     -7.826751      3.681774
  H      -6.742288     -4.165578      2.079897
  H      -6.746402     -5.219094      3.497015
  H      -4.675732     -4.987280      1.255164
  H      -5.557851     -6.457583      1.752432
  H      -1.063505     -5.195997      1.412634
  H      -2.620365     -4.752495      0.703853
  H      -2.024769     -6.610386      3.063056
  H      -2.922644     -7.006480      1.575150
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  C      -1.793967     -2.539888      2.000097
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  C      -2.660061     -0.501565      0.673000
  C      -3.915423      0.095170      0.091661
  C      -4.868626      0.699044      0.923863
  C      -6.072379      1.178459      0.413072
  C      -6.370526      1.071599     -0.956981
  C      -7.652199      1.571513     -1.500475
  C      -7.717607      2.159382     -2.776112
  C      -8.927836      2.628182     -3.286702
  C     -10.099477      2.518531     -2.533790
  C     -10.049987      1.936288     -1.264605
  C      -8.839613      1.469036     -0.753784
  C      -5.408793      0.475510     -1.790930
  C      -4.205660     -0.003094     -1.275172
  C      -7.007645     -1.799801      3.066045
  C      -6.179888     -2.510399      4.139673
  C      -7.059090     -3.011246      5.298074
  C      -6.257611     -3.531473      6.499695
  C      -7.030340     -4.468433      7.389465
  C      -7.540644     -5.672854      6.879652
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  C      -8.564915     -6.226649      9.018875
  C      -9.385500     -7.127330      9.854527
  C      -9.369397     -8.519599      9.651573
  C     -10.148800     -9.367565     10.436931
  C     -10.965851     -8.841845     11.440572
  C     -10.991838     -7.462233     11.654777
  C     -10.208869     -6.615538     10.873111
  C      -8.028143     -5.035608      9.536850
  C      -7.276430     -4.176666      8.737716
  C      -0.885670     -5.704082      6.715910
  C      -2.237512     -4.984844      6.676334
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  C      -2.914327     -6.508367      8.737781
  C      -3.951213     -6.631723      9.823738
  C      -3.955329     -5.757583     10.922095
  C      -4.947770     -5.831345     11.894532
  C      -5.974238     -6.789606     11.812000
  C      -7.044579     -6.852024     12.828404
  C      -7.611744     -8.080236     13.210843
  C      -8.616693     -8.134471     14.174181
  C      -9.081636     -6.961865     14.775146
  C      -8.533485     -5.732490     14.400709
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  C      -5.955440     -7.676787     10.722762
  C      -4.967621     -7.591046      9.745121
  H       0.304751     -3.122281      1.941915
  H      -0.073914     -1.625530      1.064711
  H      -0.503884     -3.190105      0.349484
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  H      -3.038109     -2.585099      0.210225
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  H      -4.656986      0.806013      1.991603
  H      -6.783474      1.669816      1.079661
  H      -6.803978      2.274686     -3.362521
  H      -8.954400      3.090339     -4.275110
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  H     -10.961386      1.838816     -0.671800
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  H      -5.618327      0.366644     -2.856566
  H      -3.479219     -0.468221     -1.946555
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  H      -5.366019     -4.069453      6.118060
  H      -7.364120     -5.932993      5.832079
  H      -8.705371     -7.443977      7.235793
  H      -8.719076     -8.943694      8.884015
  H     -10.113755    -10.445239     10.268068
  H     -11.576642     -9.504339     12.055910
  H     -11.624221     -7.042699     12.438433
  H     -10.251408     -5.538248     11.039115
  H      -8.180205     -4.794788     10.590139
  H      -6.868208     -3.259693      9.169682
  H      -0.304160     -5.468840      5.813452
  H      -0.313066     -5.362561      7.589512
  H      -0.987292     -6.794535      6.792025
  H      -2.027033     -3.909822      6.627991
  H      -2.922138     -4.361319      8.623426
  H      -4.170236     -5.117958      7.654511
  H      -1.904258     -6.519749      9.177871
  H      -2.976707     -7.389871      8.081938
  H      -3.161320     -5.013180     11.022624
  H      -4.915016     -5.152626     12.748650
  H      -7.244915     -9.004314     12.760886
  H      -9.038880     -9.099416     14.459381
  H      -9.868979     -7.004754     15.529579
  H      -8.896768     -4.809422     14.856717
  H      -7.115885     -4.711788     13.140101
  H      -6.751864     -8.414719     10.621119
  H      -4.991270     -8.278880      8.895810
  N      -3.052042     -2.348361      4.947462
  N      -2.728765     -1.384028      5.635672
  H      -2.858014     -0.472204      5.150216
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046584486362
  N      -2.196325     -3.830579      2.577271
  C      -2.102315     -4.969089      1.659377
  C      -2.717453     -6.197464      2.307125
  N      -3.952027     -5.805713      3.036059
  C      -5.083355     -5.486546      2.129770
  C      -6.067795     -4.588592      2.858840
  N      -5.323417     -3.577904      3.615582
  Mo     -3.446624     -3.906954      4.097915
  N      -2.945980     -5.287017      5.431246
  C      -3.328421     -6.683339      5.234676
  C      -4.319847     -6.784850      4.086381
  H      -3.804710     -7.087038      6.143221
  H      -2.430737     -7.300830      5.052551
  H      -5.321668     -6.515172      4.446786
  H      -4.365520     -7.806319      3.672367
  H      -6.725224     -4.113942      2.113367
  H      -6.726426     -5.175705      3.524692
  H      -4.668024     -4.941768      1.271843
  H      -5.558780     -6.410206      1.760418
  H      -1.051411     -5.190534      1.411495
  H      -2.604395     -4.732487      0.703216
  H      -2.022897     -6.609920      3.049937
  H      -2.932773     -6.983163      1.563882
  C      -0.444842     -2.612950      1.277560
  C      -1.793841     -2.525750      1.995684
  C      -2.913255     -1.953096      1.110606
  C      -2.681024     -0.500659      0.665513
  C      -3.938990      0.086233      0.079743
  C      -4.887157      0.708542      0.904231
  C      -6.092525      1.179193      0.389436
  C      -6.397366      1.045063     -0.976955
  C      -7.680658      1.535360     -1.524284
  C      -7.750549      2.102430     -2.809188
  C      -8.962727      2.562319     -3.323520
  C     -10.131799      2.464321     -2.565128
  C     -10.077927      1.902673     -1.286658
  C      -8.865815      1.444441     -0.772250
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  C      -4.235635     -0.039001     -1.283435
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  C      -6.139232     -2.473298      4.177867
  C      -7.019373     -2.974962      5.335863
  C      -6.219979     -3.514148      6.529942
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  C      -8.288449     -6.502166      7.676589
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  C      -9.396092     -7.100940      9.849501
  C      -9.401194     -8.491312      9.632436
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  C     -11.014396     -7.429766     11.640486
  C     -10.214643     -6.587200     10.871050
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  C      -7.250258     -4.165584      8.762979
  C      -0.871952     -5.722163      6.732240
  C      -2.221549     -4.998001      6.688656
  C      -3.106305     -5.229631      7.945752
  C      -2.913881     -6.535833      8.734979
  C      -3.953033     -6.660640      9.818614
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  H       0.308106     -3.095309      1.916531
  H      -0.087779     -1.602099      1.040871
  H      -0.517270     -3.170754      0.332675
  H      -1.670620     -1.842472      2.850902
  H      -3.853778     -1.998323      1.684199
  H      -3.058030     -2.587605      0.220166
  H      -1.862439     -0.452844     -0.067792
  H      -2.370466      0.095867      1.540021
  H      -4.669848      0.837473      1.968379
  H      -6.800016      1.685250      1.048814
  H      -6.838523      2.209455     -3.399919
  H      -8.992882      3.008275     -4.319254
  H     -11.079841      2.824139     -2.968087
  H     -10.987428      1.814467     -0.689445
  H      -8.837990      0.986849      0.218854
  H      -5.655426      0.301306     -2.865362
  H      -3.512647     -0.518165     -1.948668
  H      -7.817200     -2.357768      2.768587
  H      -6.352729     -1.477735      2.242870
  H      -7.378371     -0.826408      3.541442
  H      -5.419711     -1.749954      4.588849
  H      -7.698372     -3.754980      4.958024
  H      -7.667253     -2.148971      5.666955
  H      -5.818621     -2.679309      7.124145
  H      -5.337075     -4.061408      6.141433
  H      -7.344771     -5.898654      5.844135
  H      -8.709851     -7.405243      7.231414
  H      -8.753718     -8.917346      8.863402
  H     -10.179457    -10.411585     10.224322
  H     -11.635302     -9.465956     12.016475
  H     -11.642956     -7.009820     12.426972
  H     -10.240265     -5.511245     11.048549
  H      -8.164639     -4.788703     10.608399
  H      -6.833989     -3.255772      9.202535
  H      -0.281676     -5.477447      5.838234
  H      -0.305963     -5.394303      7.615322
  H      -0.979153     -6.812977      6.793097
  H      -2.006981     -3.923642      6.651875
  H      -2.923719     -4.389136      8.633225
  H      -4.162213     -5.140932      7.649101
  H      -1.904728     -6.551553      9.177626
  H      -2.976331     -7.414703      8.075459
  H      -3.149540     -5.060819     11.032935
  H      -4.905769     -5.200426     12.756600
  H      -7.279013     -9.029360     12.721538
  H      -9.076149     -9.125164     14.416426
  H      -9.879038     -7.035051     15.516529
  H      -8.878502     -4.843769     14.874529
  H      -7.097414     -4.744058     13.157485
  H      -6.773445     -8.421799     10.593602
  H      -5.008998     -8.287652      8.872390
  N      -2.998029     -2.353119      4.973718
  N      -2.649075     -1.403843      5.670180
  H      -2.858961     -0.480151      5.238743
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046706875337
  N      -2.189369     -3.826082      2.578061
  C      -2.105031     -4.964771      1.660499
  C      -2.730700     -6.188188      2.308571
  N      -3.955595     -5.785448      3.048787
  C      -5.092272     -5.456119      2.152927
  C      -6.063552     -4.549444      2.890123
  N      -5.307089     -3.538639      3.635885
  Mo     -3.430337     -3.891641      4.107171
  N      -2.936001     -5.273564      5.439878
  C      -3.320860     -6.669513      5.240797
  C      -4.320150     -6.765584      4.098956
  H      -3.793035     -7.075304      6.150206
  H      -2.425102     -7.287481      5.051125
  H      -5.318946     -6.494909      4.467618
  H      -4.371456     -7.786047      3.682954
  H      -6.725936     -4.074132      2.149361
  H      -6.717531     -5.131442      3.564884
  H      -4.680167     -4.915060      1.291156
  H      -5.578456     -6.375868      1.787989
  H      -1.056407     -5.195177      1.410664
  H      -2.606749     -4.722575      0.705701
  H      -2.035809     -6.614110      3.043306
  H      -2.961613     -6.966890      1.562737
  C      -0.458192     -2.605381      1.257048
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  C      -2.930506     -1.952244      1.115055
  C      -2.699644     -0.504000      0.656161
  C      -3.956062      0.075877      0.060317
  C      -4.901741      0.719434      0.871274
  C      -6.104277      1.185042      0.345949
  C      -6.408868      1.025012     -1.017790
  C      -7.688724      1.510808     -1.575687
  C      -7.754027      2.057585     -2.869785
  C      -8.963218      2.514397     -3.393745
  C     -10.134215      2.433308     -2.636138
  C     -10.084951      1.891765     -1.348607
  C      -8.875897      1.436852     -0.824682
  C      -5.454210      0.390299     -1.830608
  C      -4.252296     -0.075356     -1.300392
  C      -6.940417     -1.700641      3.139641
  C      -6.112378     -2.429132      4.201164
  C      -6.993691     -2.923963      5.361986
  C      -6.196217     -3.479624      6.548704
  C      -6.985507     -4.413670      7.428926
  C      -7.522001     -5.598334      6.899954
  C      -8.291015     -6.455477      7.679703
  C      -8.551406     -6.168943      9.032886
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  C      -9.423181     -8.452562      9.613575
  C     -10.229336     -9.295706     10.377498
  C     -11.025385     -8.770058     11.398112
  C     -11.001473     -7.396712     11.651342
  C     -10.192537     -6.555360     10.889614
  C      -7.986620     -4.998839      9.569823
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  C      -0.874063     -5.697833      6.756916
  C      -2.232049     -4.988267      6.710971
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  C      -8.643155     -8.242724     14.135137
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  C      -5.970855     -7.735905     10.699173
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  H       0.302421     -3.085603      1.888662
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  H      -0.542625     -3.166647      0.315004
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  H      -1.879502     -0.462338     -0.075775
  H      -2.391917      0.101001      1.525761
  H      -4.684293      0.869639      1.932451
  H      -6.810147      1.707822      0.993942
  H      -6.840336      2.152215     -3.460368
  H      -8.989620      2.944523     -4.396588
  H     -11.079967      2.790575     -3.046603
  H     -10.995891      1.817132     -0.751718
  H      -8.851599      0.995329      0.173856
  H      -5.668731      0.240650     -2.890370
  H      -3.530798     -0.570670     -1.955328
  H      -7.798952     -2.300763      2.804005
  H      -6.330082     -1.436496      2.264413
  H      -7.339391     -0.771741      3.569947
  H      -5.385342     -1.712505      4.611025
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  H      -7.631270     -2.092884      5.699407
  H      -5.783686     -2.653301      7.147020
  H      -5.322535     -4.036529      6.153931
  H      -7.350950     -5.842469      5.847676
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  H      -8.788410     -8.877565      8.833317
  H     -10.233471    -10.368812     10.177447
  H     -11.659777     -9.427075     11.996402
  H     -11.615786     -6.979847     12.450699
  H     -10.197446     -5.482201     11.085577
  H      -8.128607     -4.774129     10.628222
  H      -6.794452     -3.239289      9.228586
  H      -0.278673     -5.432646      5.872548
  H      -0.319871     -5.378864      7.650515
  H      -0.972540     -6.790340      6.798593
  H      -2.028182     -3.911589      6.687275
  H      -2.957071     -4.408019      8.653916
  H      -4.177871     -5.168195      7.654931
  H      -1.909286     -6.562734      9.181689
  H      -2.973662     -7.429610      8.075229
  H      -3.149590     -5.108517     11.055551
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  H      -7.286291     -9.093339     12.696538
  H      -9.081421     -9.208674     14.392030
  H      -9.869987     -7.133752     15.529593
  H      -8.860005     -4.937732     14.921365
  H      -7.085763     -4.816571     13.198244
  H      -6.776860     -8.461087     10.580228
  H      -5.014395     -8.307970      8.858836
  N      -2.961275     -2.349730      4.990914
  N      -2.585825     -1.411993      5.688898
  H      -2.868456     -0.482973      5.315778
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046857569720
  N      -2.179296     -3.814360      2.578155
  C      -2.105323     -4.951651      1.659325
  C      -2.741535     -6.171050      2.305306
  N      -3.956386     -5.757539      3.055959
  C      -5.096491     -5.412158      2.170207
  C      -6.053347     -4.498571      2.918652
  N      -5.284491     -3.492270      3.659335
  Mo     -3.409358     -3.872240      4.116644
  N      -2.926169     -5.260707      5.445327
  C      -3.317683     -6.654527      5.239929
  C      -4.323224     -6.739402      4.103084
  H      -3.787560     -7.062855      6.149043
  H      -2.425763     -7.275560      5.041986
  H      -5.318379     -6.463093      4.477505
  H      -4.383922     -7.757717      3.683075
  H      -6.719152     -4.018182      2.184159
  H      -6.704264     -5.077734      3.598635
  H      -4.685939     -4.873270      1.306294
  H      -5.596309     -6.325024      1.806024
  H      -1.059121     -5.190374      1.406687
  H      -2.606786     -4.702234      0.706323
  H      -2.046808     -6.610834      3.031961
  H      -2.988114     -6.941925      1.556554
  C      -0.461892     -2.590930      1.245416
  C      -1.799896     -2.506868      1.987939
  C      -2.936897     -1.944751      1.116784
  C      -2.709845     -0.499914      0.645110
  C      -3.967054      0.068983      0.040646
  C      -4.909870      0.732714      0.838218
  C      -6.113230      1.187100      0.304823
  C      -6.421167      0.995963     -1.053865
  C      -7.702173      1.469655     -1.619357
  C      -7.770084      1.991264     -2.923808
  C      -8.980305      2.437318     -3.454139
  C     -10.150047      2.369637     -2.692957
  C     -10.098074      1.852810     -1.395303
  C      -8.887757      1.409105     -0.864823
  C      -5.468826      0.342215     -1.854427
  C      -4.266479     -0.112819     -1.316010
  C      -6.906573     -1.642139      3.172611
  C      -6.079879     -2.379524      4.228993
  C      -6.963179     -2.870188      5.390026
  C      -6.169420     -3.445681      6.569238
  C      -6.967674     -4.376136      7.445222
  C      -7.520908     -5.550426      6.909845
  C      -8.295261     -6.405100      7.686786
  C      -8.544793     -6.126976      9.043610
  C      -9.390916     -7.020924      9.860117
  C      -9.445241     -8.403997      9.605940
  C     -10.259625     -9.243937     10.364864
  C     -11.040878     -8.718701     11.397111
  C     -10.993132     -7.348823     11.666583
  C     -10.177284     -6.510688     10.908839
  C      -7.963826     -4.967742      9.586606
  C      -7.193751     -4.111794      8.802292
  C      -0.876641     -5.681076      6.777365
  C      -2.242007     -4.984928      6.729799
  C      -3.140177     -5.267243      7.964525
  C      -2.925606     -6.579882      8.737035
  C      -3.961151     -6.733652      9.821054
  C      -3.949873     -5.904010     10.952107
  C      -4.941256     -6.000478     11.924132
  C      -5.983854     -6.936919     11.806166
  C      -7.054178     -7.018322     12.821816
  C      -7.651338     -8.248501     13.149577
  C      -8.654436     -8.323227     14.113666
  C      -9.084413     -7.170291     14.773694
  C      -8.505434     -5.939645     14.454954
  C      -7.502149     -5.864599     13.489710
  C      -5.981409     -7.780460     10.682163
  C      -4.992493     -7.673913      9.707156
  H       0.303406     -3.068571      1.873159
  H      -0.112463     -1.580539      0.997703
  H      -0.552756     -3.154861      0.305615
  H      -1.663707     -1.819783      2.838007
  H      -3.867191     -1.978665      1.707705
  H      -3.096532     -2.591334      0.237800
  H      -1.889276     -0.463447     -0.086769
  H      -2.403692      0.114204      1.508656
  H      -4.689865      0.907758      1.894870
  H      -6.817561      1.724858      0.942217
  H      -6.857812      2.074628     -3.518241
  H      -9.008606      2.848298     -4.465069
  H     -11.096680      2.718340     -3.108427
  H     -11.007790      1.789014     -0.795419
  H      -8.861376      0.986729      0.141947
  H      -5.685013      0.169565     -2.910357
  H      -3.547142     -0.623953     -1.961135
  H      -7.772482     -2.233722      2.841142
  H      -6.298945     -1.383486      2.294156
  H      -7.294730     -0.709576      3.605128
  H      -5.345731     -1.670125      4.638951
  H      -7.665667     -3.626102      5.005579
  H      -7.588214     -2.032740      5.735070
  H      -5.745028     -2.629566      7.173476
  H      -5.305167     -4.010858      6.167551
  H      -7.357776     -5.788027      5.854740
  H      -8.741714     -7.289149      7.228181
  H      -8.822536     -8.829865      8.816629
  H     -10.281417    -10.314665     10.152492
  H     -11.681374     -9.373169     11.991813
  H     -11.595237     -6.931859     12.475200
  H     -10.165194     -5.439806     11.117457
  H      -8.097966     -4.749130     10.647072
  H      -6.754257     -3.218732      9.253071
  H      -0.275947     -5.395449      5.903138
  H      -0.334660     -5.371982      7.681668
  H      -0.966569     -6.774956      6.799294
  H      -2.046967     -3.906318      6.721248
  H      -2.991389     -4.435562      8.670679
  H      -4.193917     -5.202068      7.655568
  H      -1.916614     -6.584772      9.179465
  H      -2.974991     -7.451543      8.066960
  H      -3.144395     -5.175738     11.078595
  H      -4.894078     -5.356442     12.804064
  H      -7.308120     -9.160086     12.657592
  H      -9.100849     -9.289736     14.354101
  H      -9.868207     -7.229210     15.530604
  H      -8.840505     -5.031647     14.958933
  H      -7.070694     -4.894931     13.233221
  H      -6.791094     -8.499623     10.552007
  H      -5.029449     -8.327988      8.831917
  N      -2.920326     -2.344672      5.012933
  N      -2.518409     -1.421917      5.715787
  H      -2.867706     -0.489965      5.413440
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.046996533099
  N      -2.194882     -3.819084      2.567441
  C      -2.133973     -4.961105      1.656534
  C      -2.775414     -6.172348      2.312913
  N      -3.981715     -5.743519      3.066966
  C      -5.125391     -5.398229      2.184720
  C      -6.069367     -4.467958      2.929581
  N      -5.292115     -3.452069      3.649399
  Mo     -3.423118     -3.847724      4.108391
  N      -2.972951     -5.218844      5.461760
  C      -3.350364     -6.617413      5.259214
  C      -4.353502     -6.712981      4.122686
  H      -3.817396     -7.026529      6.168847
  H      -2.453789     -7.232402      5.061169
  H      -5.348863     -6.428595      4.489837
  H      -4.416476     -7.735593      3.713789
  H      -6.740217     -3.996364      2.194222
  H      -6.714219     -5.035884      3.624178
  H      -4.718620     -4.879877      1.306748
  H      -5.640814     -6.310096      1.838891
  H      -1.090884     -5.208484      1.398663
  H      -2.639571     -4.713886      0.704894
  H      -2.078771     -6.614579      3.036448
  H      -3.035320     -6.944742      1.570580
  C      -0.457993     -2.619758      1.238626
  C      -1.796619     -2.518452      1.977340
  C      -2.924275     -1.945341      1.100465
  C      -2.685516     -0.504264      0.621854
  C      -3.938805      0.063708      0.009146
  C      -4.880688      0.740260      0.796019
  C      -6.082606      1.190860      0.255118
  C      -6.389560      0.983190     -1.100578
  C      -7.670169      1.452076     -1.672658
  C      -7.737886      1.953362     -2.984992
  C      -8.946837      2.395571     -3.520194
  C     -10.116247      2.343075     -2.756515
  C     -10.064157      1.846058     -1.451377
  C      -8.854292      1.406657     -0.915530
  C      -5.437479      0.317634     -1.892631
  C      -4.237191     -0.133822     -1.346505
  C      -6.903464     -1.599220      3.137138
  C      -6.082638     -2.330681      4.202193
  C      -6.971143     -2.802328      5.366501
  C      -6.182889     -3.386786      6.544844
  C      -6.982669     -4.310702      7.425222
  C      -7.557650     -5.478070      6.895680
  C      -8.316856     -6.334295      7.685208
  C      -8.530124     -6.065776      9.049662
  C      -9.357115     -6.963921      9.881428
  C      -9.432408     -8.341774      9.607952
  C     -10.229923     -9.186485     10.379735
  C     -10.970756     -8.672660     11.447174
  C     -10.899241     -7.307862     11.736987
  C     -10.104247     -6.464279     10.964014
  C      -7.931601     -4.912344      9.585522
  C      -7.175281     -4.053859      8.788233
  C      -0.927228     -5.571481      6.815217
  C      -2.319927     -4.931482      6.759618
  C      -3.220280     -5.261796      7.980127
  C      -2.959812     -6.569946      8.746996
  C      -3.986297     -6.760400      9.834764
  C      -3.977873     -5.954297     10.982422
  C      -4.959803     -6.085858     11.960005
  C      -5.991206     -7.033339     11.831587
  C      -7.047588     -7.147961     12.858427
  C      -7.626765     -8.389876     13.167549
  C      -8.617441     -8.495043     14.141367
  C      -9.053241     -7.360752     14.829436
  C      -8.491901     -6.117911     14.529114
  C      -7.501708     -6.012906     13.553930
  C      -5.985274     -7.854586     10.691921
  C      -5.005210     -7.713496      9.711163
  H       0.301405     -3.101478      1.870072
  H      -0.099093     -1.613541      0.986307
  H      -0.553608     -3.187279      0.301686
  H      -1.652724     -1.831419      2.825610
  H      -3.855720     -1.965669      1.689846
  H      -3.087406     -2.594238      0.224336
  H      -1.863754     -0.478562     -0.109564
  H      -2.373886      0.113414      1.480578
  H      -4.662712      0.926924      1.850867
  H      -6.786942      1.736637      0.885729
  H      -6.827406      2.021931     -3.583442
  H      -8.974463      2.791403     -4.537340
  H     -11.062026      2.688882     -3.175734
  H     -10.973019      1.794486     -0.849274
  H      -8.829141      0.998979      0.097240
  H      -5.650289      0.133933     -2.947329
  H      -3.519324     -0.655800     -1.984606
  H      -7.772561     -2.187180      2.809355
  H      -6.292660     -1.354019      2.257635
  H      -7.286677     -0.658313      3.556365
  H      -5.344593     -1.620643      4.604169
  H      -7.690857     -3.544609      4.987010
  H      -7.578020     -1.949728      5.708320
  H      -5.751584     -2.575129      7.151116
  H      -5.324417     -3.957280      6.141649
  H      -7.421817     -5.711152      5.835343
  H      -8.775696     -7.213533      7.229963
  H      -8.842565     -8.761852      8.791083
  H     -10.267704    -10.253758     10.152317
  H     -11.594362     -9.332357     12.053267
  H     -11.467881     -6.896647     12.572670
  H     -10.078055     -5.396846     11.189376
  H      -8.040872     -4.696440     10.648924
  H      -6.722013     -3.166205      9.235820
  H      -0.328248     -5.249759      5.952341
  H      -0.410909     -5.254035      7.731287
  H      -0.976137     -6.668453      6.819998
  H      -2.165488     -3.845680      6.763537
  H      -3.112840     -4.431141      8.694384
  H      -4.273205     -5.239173      7.663850
  H      -1.951014     -6.544601      9.186050
  H      -2.986206     -7.439568      8.073368
  H      -3.180703     -5.218937     11.118952
  H      -4.912100     -5.460598     12.853125
  H      -7.280856     -9.287349     12.652404
  H      -9.051338     -9.470723     14.366443
  H      -9.827717     -7.444887     15.593062
  H      -8.830947     -5.224036     15.054673
  H      -7.084524     -5.033562     13.313387
  H      -6.782368     -8.586315     10.554598
  H      -5.036458     -8.354288      8.825893
  N      -2.929705     -2.318655      4.999529
  N      -2.511418     -1.397921      5.694176
  H      -2.897918     -0.468227      5.432190
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047125202651
  N      -2.177274     -3.807643      2.566029
  C      -2.119805     -4.947473      1.651989
  C      -2.768144     -6.157018      2.303381
  N      -3.969040     -5.723723      3.062843
  C      -5.111139     -5.358441      2.186007
  C      -6.046765     -4.428981      2.941608
  N      -5.261887     -3.425780      3.671150
  Mo     -3.393684     -3.841040      4.116886
  N      -2.949340     -5.226646      5.457012
  C      -3.338685     -6.620837      5.245140
  C      -4.346169     -6.699186      4.111351
  H      -3.806115     -7.032311      6.153547
  H      -2.447273     -7.241251      5.041439
  H      -5.337376     -6.408951      4.484727
  H      -4.419190     -7.717430      3.693403
  H      -6.715594     -3.944756      2.212786
  H      -6.695489     -4.998876      3.631066
  H      -4.700765     -4.833229      1.313792
  H      -5.634010     -6.262015      1.830083
  H      -1.077213     -5.197680      1.395339
  H      -2.622547     -4.694999      0.700390
  H      -2.073263     -6.608940      3.022663
  H      -3.035653     -6.923238      1.557297
  C      -0.455508     -2.598351      1.230966
  C      -1.793207     -2.504505      1.971783
  C      -2.927201     -1.942070      1.096844
  C      -2.697594     -0.501064      0.613592
  C      -3.954568      0.058197     -0.000086
  C      -4.891254      0.746862      0.782363
  C      -6.096580      1.189762      0.241968
  C      -6.411583      0.961577     -1.108549
  C      -7.696193      1.421388     -1.679943
  C      -7.771529      1.902994     -2.998999
  C      -8.984264      2.335588     -3.533884
  C     -10.149213      2.292773     -2.762994
  C     -10.089595      1.815251     -1.451061
  C      -8.876057      1.385513     -0.915440
  C      -5.464165      0.284257     -1.896337
  C      -4.260895     -0.159155     -1.350791
  C      -6.864448     -1.558977      3.178314
  C      -6.045398     -2.304517      4.235474
  C      -6.935802     -2.781497      5.396293
  C      -6.152600     -3.386145      6.568445
  C      -6.963854     -4.308984      7.438828
  C      -7.550223     -5.464912      6.897454
  C      -8.320527     -6.319849      7.677672
  C      -8.534324     -6.060965      9.043870
  C      -9.373871     -6.957532      9.865356
  C      -9.460388     -8.332999      9.581409
  C     -10.268449     -9.175626     10.344704
  C     -11.008966     -8.662211     11.412367
  C     -10.926695     -7.300105     11.712147
  C     -10.120023     -6.458704     10.948829
  C      -7.924282     -4.919122      9.591545
  C      -7.156065     -4.062405      8.803851
  C      -0.920474     -5.595698      6.827407
  C      -2.309623     -4.949591      6.763731
  C      -3.221851     -5.283884      7.974451
  C      -2.967275     -6.593021      8.740784
  C      -3.994514     -6.777973      9.828664
  C      -3.972121     -5.979021     10.981424
  C      -4.952603     -6.103853     11.961306
  C      -5.996215     -7.037404     11.829879
  C      -7.050126     -7.148650     12.859883
  C      -7.639977     -8.386787     13.163348
  C      -8.629510     -8.487698     14.138863
  C      -9.055068     -7.352650     14.832598
  C      -8.483469     -6.113296     14.537477
  C      -7.493076     -6.012841     13.561920
  C      -6.005798     -7.849339     10.683901
  C      -5.027042     -7.715055      9.700903
  H       0.307883     -3.073572      1.862358
  H      -0.104327     -1.589711      0.976714
  H      -0.547811     -3.167702      0.294931
  H      -1.652735     -1.814982      2.818621
  H      -3.857254     -1.967433      1.688182
  H      -3.088606     -2.594276      0.222723
  H      -1.876134     -0.473612     -0.118034
  H      -2.389709      0.122052      1.469663
  H      -4.666435      0.950131      1.832786
  H      -6.796772      1.745715      0.868306
  H      -6.864229      1.963585     -3.603068
  H      -9.018221      2.716343     -4.556508
  H     -11.097854      2.630975     -3.182140
  H     -10.995274      1.770874     -0.843471
  H      -8.844205      0.992601      0.102939
  H      -5.683864      0.084863     -2.946723
  H      -3.546667     -0.690383     -1.985341
  H      -7.738302     -2.138524      2.848260
  H      -6.254689     -1.310089      2.298773
  H      -7.240589     -0.619028      3.606164
  H      -5.302183     -1.602173      4.641275
  H      -7.662436     -3.513455      5.010444
  H      -7.534624     -1.927106      5.748150
  H      -5.710301     -2.585970      7.181972
  H      -5.300597     -3.962072      6.158439
  H      -7.414935     -5.690860      5.835668
  H      -8.787743     -7.190566      7.214711
  H      -8.870768     -8.752365      8.764028
  H     -10.315004    -10.240944     10.110019
  H     -11.640675     -9.320565     12.011347
  H     -11.495316     -6.889476     12.547950
  H     -10.084354     -5.393194     11.181738
  H      -8.033186     -4.712295     10.656846
  H      -6.691585     -3.185208      9.260368
  H      -0.312881     -5.269919      5.972046
  H      -0.411249     -5.286322      7.750347
  H      -0.971884     -6.692553      6.824231
  H      -2.150943     -3.864892      6.775667
  H      -3.123868     -4.454893      8.692136
  H      -4.271875     -5.261354      7.648167
  H      -1.958519     -6.572185      9.180451
  H      -2.996428     -7.462339      8.066631
  H      -3.164746     -5.255238     11.120012
  H      -4.894608     -5.485176     12.858491
  H      -7.303095     -9.284494     12.642554
  H      -9.071064     -9.460449     14.360371
  H      -9.829513     -7.433175     15.596835
  H      -8.814700     -5.218474     15.067118
  H      -7.067341     -5.036145     13.325493
  H      -6.814617     -8.567305     10.543531
  H      -5.070626     -8.347846      8.810422
  N      -2.882867     -2.324230      5.019802
  N      -2.445104     -1.419030      5.723095
  H      -2.894242     -0.497480      5.541254
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047204204321
  N      -2.187704     -3.821906      2.554542
  C      -2.126298     -4.965511      1.644616
  C      -2.763789     -6.175039      2.304881
  N      -3.969922     -5.745859      3.057517
  C      -5.109637     -5.390355      2.173172
  C      -6.053106     -4.462034      2.918479
  N      -5.275499     -3.455023      3.649100
  Mo     -3.406310     -3.852586      4.104283
  N      -2.969789     -5.228487      5.456002
  C      -3.344024     -6.626769      5.247481
  C      -4.346920     -6.717220      4.110962
  H      -3.808599     -7.040646      6.156498
  H      -2.445498     -7.238271      5.048376
  H      -5.340399     -6.428699      4.479270
  H      -4.413361     -7.737963      3.698173
  H      -6.719751     -3.981843      2.185249
  H      -6.705481     -5.030547      3.606025
  H      -4.696712     -4.868135      1.300344
  H      -5.626030     -6.298576      1.819279
  H      -1.082401     -5.209131      1.387351
  H      -2.632643     -4.722492      0.692376
  H      -2.066255     -6.612390      3.030758
  H      -3.021651     -6.951575      1.565765
  C      -0.448089     -2.623945      1.230008
  C      -1.790484     -2.523071      1.958976
  C      -2.915754     -1.956441      1.076936
  C      -2.680947     -0.512169      0.606210
  C      -3.937138      0.058898      0.001408
  C      -4.870020      0.737875      0.796757
  C      -6.075071      1.193588      0.265978
  C      -6.393621      0.986875     -1.087239
  C      -7.678304      1.459490     -1.649360
  C      -7.755889      1.950829     -2.964151
  C      -8.968591      2.394058     -3.491104
  C     -10.130475      2.353313     -2.715982
  C     -10.068689      1.866705     -1.408043
  C      -8.855427      1.425615     -0.880437
  C      -5.450256      0.317799     -1.886910
  C      -4.247062     -0.136981     -1.351313
  C      -6.885807     -1.597465      3.145917
  C      -6.066727     -2.334855      4.209153
  C      -6.957171     -2.811769      5.370263
  C      -6.174206     -3.410640      6.546823
  C      -6.982045     -4.337958      7.414704
  C      -7.567352     -5.492617      6.871259
  C      -8.332925     -6.352066      7.651220
  C      -8.543497     -6.098086      9.018957
  C      -9.377344     -7.000169      9.840837
  C      -9.448851     -8.377806      9.560670
  C     -10.244391     -9.226780     10.330022
  C     -10.987706     -8.717763     11.397267
  C     -10.922402     -7.353353     11.691079
  C     -10.126081     -6.505826     10.923750
  C      -7.934825     -4.957013      9.568441
  C      -7.170105     -4.096826      8.781456
  C      -0.937771     -5.572246      6.830567
  C      -2.330132     -4.935523      6.758780
  C      -3.243195     -5.264056      7.971373
  C      -2.979865     -6.564959      8.748600
  C      -4.002380     -6.743530      9.841573
  C      -3.977307     -5.932067     10.986223
  C      -4.952147     -6.050592     11.972302
  C      -5.991231     -6.991303     11.855840
  C      -7.037891     -7.102934     12.893433
  C      -7.607315     -8.344944     13.219782
  C      -8.593024     -8.444482     14.199604
  C      -9.036615     -7.303852     14.872920
  C      -8.484710     -6.060559     14.555644
  C      -7.496022     -5.962043     13.577885
  C      -6.004639     -7.813064     10.717291
  C      -5.032263     -7.684384      9.727500
  H       0.308955     -3.099650      1.868551
  H      -0.092314     -1.616281      0.977316
  H      -0.531823     -3.193511      0.293415
  H      -1.654229     -1.832536      2.805936
  H      -3.850995     -1.986354      1.659717
  H      -3.071017     -2.603239      0.197523
  H      -1.859724     -0.481184     -0.125405
  H      -2.370787      0.102733      1.467474
  H      -4.642305      0.923641      1.849982
  H      -6.771019      1.743268      0.902395
  H      -6.850429      2.010109     -3.570854
  H      -9.004637      2.781951     -4.510609
  H     -11.078934      2.700142     -3.128986
  H     -10.972415      1.823374     -0.797257
  H      -8.821969      1.025424      0.134814
  H      -5.673774      0.133707     -2.939189
  H      -3.535738     -0.660420     -1.995450
  H      -7.752924     -2.183935      2.810183
  H      -6.272020     -1.343059      2.270225
  H      -7.272177     -0.660311      3.570884
  H      -5.328712     -1.625453      4.612127
  H      -7.681907     -3.546942      4.987247
  H      -7.556780     -1.956477      5.719343
  H      -5.736725     -2.608193      7.160644
  H      -5.315758     -3.980082      6.139101
  H      -7.437229     -5.715391      5.808550
  H      -8.799785     -7.222263      7.188026
  H      -8.855288     -8.793701      8.744739
  H     -10.278532    -10.293709     10.100093
  H     -11.608509     -9.382189     12.000608
  H     -11.494071     -6.945198     12.525439
  H     -10.101282     -5.439276     11.153075
  H      -8.040151     -4.754301     10.634998
  H      -6.702773     -3.222370      9.239832
  H      -0.332384     -5.251757      5.971627
  H      -0.430914     -5.247582      7.749955
  H      -0.978092     -6.669579      6.840880
  H      -2.180096     -3.849838      6.762953
  H      -3.155740     -4.427797      8.682346
  H      -4.292751     -5.252496      7.641024
  H      -1.969368     -6.535274      9.185256
  H      -3.006494     -7.440432      8.081862
  H      -3.172430     -5.203279     11.112949
  H      -4.893741     -5.422411     12.863014
  H      -7.258247     -9.245533     12.712248
  H      -9.017776     -9.420114     14.440272
  H      -9.809280     -7.382932     15.639452
  H      -8.830446     -5.161216     15.068838
  H      -7.085193     -4.983074     13.324024
  H      -6.812861     -8.533693     10.588143
  H      -5.078848     -8.324151      8.842149
  N      -2.907268     -2.320408      4.991264
  N      -2.481268     -1.403946      5.687985
  H      -2.933641     -0.487321      5.485107
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047310113969
  N      -2.189934     -3.828201      2.537919
  C      -2.145317     -4.974561      1.631277
  C      -2.783660     -6.176602      2.303918
  N      -3.977974     -5.735493      3.068549
  C      -5.124638     -5.373718      2.195549
  C      -6.052220     -4.433659      2.946028
  N      -5.260566     -3.425705      3.660521
  Mo     -3.391918     -3.839109      4.101361
  N      -2.976035     -5.207093      5.464785
  C      -3.338573     -6.608761      5.255700
  C      -4.350321     -6.702208      4.128219
  H      -3.791872     -7.028933      6.167205
  H      -2.437083     -7.212421      5.046096
  H      -5.340125     -6.410093      4.503707
  H      -4.422103     -7.724228      3.719423
  H      -6.725483     -3.954550      2.218139
  H      -6.699317     -4.993487      3.645605
  H      -4.717319     -4.861312      1.314426
  H      -5.653415     -6.279261      1.853041
  H      -1.105683     -5.225159      1.363576
  H      -2.660357     -4.731743      0.683652
  H      -2.080813     -6.615912      3.023590
  H      -3.055470     -6.954551      1.571266
  C      -0.449014     -2.643487      1.202012
  C      -1.787882     -2.533451      1.936794
  C      -2.915594     -1.965478      1.058164
  C      -2.677348     -0.524346      0.580279
  C      -3.933991      0.045519     -0.024400
  C      -4.859303      0.738622      0.767499
  C      -6.065442      1.192629      0.237769
  C      -6.393119      0.969302     -1.110654
  C      -7.679303      1.439112     -1.671433
  C      -7.764538      1.907125     -2.994105
  C      -8.978911      2.347898     -3.519624
  C     -10.134895      2.328526     -2.734984
  C     -10.065465      1.865438     -1.419129
  C      -8.850641      1.426410     -0.893173
  C      -5.457268      0.285682     -1.906862
  C      -4.252784     -0.166844     -1.372573
  C      -6.854792     -1.554100      3.160400
  C      -6.039297     -2.297694      4.221834
  C      -6.930561     -2.762869      5.387367
  C      -6.149925     -3.380039      6.556116
  C      -6.963792     -4.305507      7.420779
  C      -7.562165     -5.450348      6.871468
  C      -8.330469     -6.309600      7.648908
  C      -8.530696     -6.065537      9.020264
  C      -9.365208     -6.969563      9.839501
  C      -9.448396     -8.343552      9.545947
  C     -10.244259     -9.194671     10.312273
  C     -10.975858     -8.691546     11.390408
  C     -10.899681     -7.330700     11.696885
  C     -10.102922     -6.480976     10.932396
  C      -7.910599     -4.933381      9.574839
  C      -7.143650     -4.073190      8.790227
  C      -0.957294     -5.515296      6.863554
  C      -2.361643     -4.906335      6.778622
  C      -3.282646     -5.261168      7.977576
  C      -2.995188     -6.554435      8.759510
  C      -4.018016     -6.750840      9.849217
  C      -4.004096     -5.945329     10.998030
  C      -4.978406     -6.080904     11.982401
  C      -6.006116     -7.033185     11.859719
  C      -7.049934     -7.165404     12.898133
  C      -7.603111     -8.416580     13.217611
  C      -8.585012     -8.535312     14.199408
  C      -9.038793     -7.405256     14.883814
  C      -8.501473     -6.153246     14.575239
  C      -7.518163     -6.035586     13.594039
  C      -6.009547     -7.847323     10.715751
  C      -5.037105     -7.702273      9.728235
  H       0.308981     -3.120416      1.838958
  H      -0.090167     -1.638288      0.944266
  H      -0.539792     -3.216229      0.267684
  H      -1.644067     -1.840161      2.780538
  H      -3.847778     -1.988353      1.646208
  H      -3.078314     -2.615211      0.182160
  H      -1.857396     -0.498895     -0.153016
  H      -2.364339      0.093901      1.438020
  H      -4.624972      0.936231      1.817091
  H      -6.754822      1.753783      0.871174
  H      -6.863534      1.950614     -3.608665
  H      -9.020764      2.717459     -4.545471
  H     -11.084686      2.673608     -3.146773
  H     -10.964581      1.839078     -0.800476
  H      -8.811943      1.044889      0.128922
  H      -5.687662      0.088078     -2.955198
  H      -3.547382     -0.701370     -2.014105
  H      -7.727767     -2.133057      2.826546
  H      -6.241171     -1.304354      2.283281
  H      -7.232202     -0.614090      3.586463
  H      -5.293049     -1.594283      4.620546
  H      -7.671098     -3.483252      5.006194
  H      -7.512300     -1.898379      5.743496
  H      -5.701762     -2.587457      7.174911
  H      -5.299537     -3.955428      6.140311
  H      -7.439853     -5.665887      5.806321
  H      -8.807237     -7.171920      7.180965
  H      -8.863032     -8.755875      8.722097
  H     -10.287640    -10.258730     10.071563
  H     -11.596376     -9.358065     11.991632
  H     -11.462122     -6.926785     12.539588
  H     -10.069869     -5.416986     11.172077
  H      -8.008020     -4.737033     10.643441
  H      -6.666884     -3.205917      9.252971
  H      -0.349237     -5.176870      6.013654
  H      -0.467685     -5.186447      7.790943
  H      -0.976251     -6.613317      6.865943
  H      -2.232901     -3.818027      6.791379
  H      -3.230981     -4.423634      8.690835
  H      -4.327506     -5.279690      7.632705
  H      -1.987603     -6.502635      9.201050
  H      -3.001175     -7.431687      8.094494
  H      -3.208097     -5.207659     11.129660
  H      -4.927681     -5.457607     12.876995
  H      -7.244409     -9.309288     12.702983
  H      -8.997401     -9.517873     14.434166
  H      -9.807658     -7.499478     15.652547
  H      -8.855215     -5.261942     15.097128
  H      -7.119571     -5.049747     13.346878
  H      -6.809590     -8.576066     10.580702
  H      -5.075238     -8.337542      8.839232
  N      -2.875230     -2.309079      4.981590
  N      -2.426152     -1.398266      5.670806
  H      -2.922927     -0.493176      5.532189
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047366374953
  N      -2.200108     -3.833008      2.531351
  C      -2.165030     -4.981604      1.627869
  C      -2.803277     -6.178544      2.309388
  N      -3.993086     -5.729890      3.076569
  C      -5.140566     -5.365407      2.206143
  C      -6.060347     -4.416480      2.955279
  N      -5.261879     -3.408618      3.662538
  Mo     -3.394686     -3.830123      4.100316
  N      -2.998959     -5.192852      5.473887
  C      -3.353501     -6.596633      5.265273
  C      -4.366600     -6.692722      4.139487
  H      -3.802743     -7.020015      6.177054
  H      -2.449651     -7.195401      5.052215
  H      -5.355671     -6.398058      4.514946
  H      -4.440114     -7.715941      3.733914
  H      -6.733292     -3.937583      2.226608
  H      -6.708226     -4.969776      3.659441
  H      -4.733772     -4.860031      1.320652
  H      -5.675868     -6.269601      1.870192
  H      -1.128078     -5.236341      1.353904
  H      -2.685359     -4.739589      0.682931
  H      -2.098300     -6.614673      3.029052
  H      -3.079442     -6.960299      1.582525
  C      -0.449231     -2.662432      1.194807
  C      -1.788472     -2.542848      1.926971
  C      -2.912037     -1.972846      1.043827
  C      -2.668197     -0.532858      0.564852
  C      -3.923084      0.040235     -0.040154
  C      -4.844739      0.739839      0.750376
  C      -6.050342      1.195197      0.220969
  C      -6.381617      0.966807     -1.125814
  C      -7.667457      1.436864     -1.686386
  C      -7.755707      1.893676     -3.013109
  C      -8.970074      2.333738     -3.538896
  C     -10.123421      2.325242     -2.750523
  C     -10.051002      1.873700     -1.430582
  C      -8.836266      1.435131     -0.904556
  C      -5.449188      0.277045     -1.920668
  C      -4.244958     -0.176769     -1.386832
  C      -6.845215     -1.530052      3.158675
  C      -6.035115     -2.276285      4.222093
  C      -6.930381     -2.734986      5.387421
  C      -6.152836     -3.359314      6.554300
  C      -6.967871     -4.286240      7.416993
  C      -7.569132     -5.428547      6.865281
  C      -8.333499     -6.291875      7.642527
  C      -8.525940     -6.055304      9.016309
  C      -9.351620     -6.966196      9.836778
  C      -9.434307     -8.337925      9.534756
  C     -10.219432     -9.196254     10.303586
  C     -10.940289     -8.702756     11.393666
  C     -10.865496     -7.344111     11.708066
  C     -10.080206     -6.486911     10.939974
  C      -7.904819     -4.924442      9.572589
  C      -7.143292     -4.059395      8.787977
  C      -0.979037     -5.475439      6.875065
  C      -2.392888     -4.887516      6.790963
  C      -3.310951     -5.261333      7.985989
  C      -3.004634     -6.550811      8.767683
  C      -4.023191     -6.758226      9.859600
  C      -4.011515     -5.956430     11.010775
  C      -4.984525     -6.098914     11.995602
  C      -6.008126     -7.055308     11.870927
  C      -7.050568     -7.194605     12.909955
  C      -7.595147     -8.449742     13.229980
  C      -8.575044     -8.575620     14.213070
  C      -9.034253     -7.448999     14.899026
  C      -8.505325     -6.193487     14.589970
  C      -7.524660     -6.068590     13.606879
  C      -6.008665     -7.866993     10.725069
  C      -5.037917     -7.714386      9.736852
  H       0.305678     -3.140027      1.834719
  H      -0.085339     -1.660142      0.932938
  H      -0.541912     -3.239082      0.263279
  H      -1.642444     -1.846643      2.767681
  H      -3.846065     -1.992025      1.628941
  H      -3.073424     -2.622999      0.167975
  H      -1.848047     -0.510603     -0.168340
  H      -2.353244      0.084674      1.422432
  H      -4.608079      0.940493      1.798868
  H      -6.736434      1.761172      0.853655
  H      -6.856738      1.929237     -3.631103
  H      -9.014059      2.693976     -4.568143
  H     -11.073254      2.669533     -3.162546
  H     -10.947868      1.855932     -0.808794
  H      -8.796189      1.062281      0.120718
  H      -5.682099      0.074830     -2.967589
  H      -3.542478     -0.716212     -2.027472
  H      -7.718381     -2.106660      2.821161
  H      -6.228073     -1.280459      2.284145
  H      -7.222024     -0.589843      3.584652
  H      -5.285705     -1.576238      4.621172
  H      -7.676951     -3.448784      5.005025
  H      -7.504866     -1.866260      5.744825
  H      -5.703260     -2.569867      7.176101
  H      -5.304251     -3.935545      6.135975
  H      -7.451646     -5.639252      5.798539
  H      -8.812472     -7.152172      7.172332
  H      -8.856548     -8.743439      8.701964
  H     -10.262294    -10.258489     10.055656
  H     -11.551598     -9.375223     11.997522
  H     -11.419397     -6.947323     12.560156
  H     -10.048445     -5.424546     11.186443
  H      -7.996321     -4.732660     10.642544
  H      -6.665874     -3.193039      9.252428
  H      -0.375473     -5.123040      6.027748
  H      -0.495397     -5.143949      7.804718
  H      -0.981898     -6.573688      6.871189
  H      -2.279694     -3.797368      6.809389
  H      -3.277597     -4.424825      8.701637
  H      -4.354246     -5.298001      7.637649
  H      -1.997207     -6.485522      9.207792
  H      -3.001513     -7.428305      8.102990
  H      -3.218956     -5.215089     11.143075
  H      -4.936133     -5.477827     12.891819
  H      -7.231072     -9.339885     12.714543
  H      -8.980381     -9.561162     14.448619
  H      -9.801004     -7.548794     15.669110
  H      -8.863469     -5.305038     15.113141
  H      -7.132797     -5.080119     13.359397
  H      -6.804995     -8.599808     10.589020
  H      -5.074057     -8.347241      8.845978
  N      -2.869438     -2.300843      4.975746
  N      -2.410209     -1.390164      5.658079
  H      -2.914277     -0.488127      5.535495
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047406448546
  N      -2.209813     -3.841348      2.524699
  C      -2.180778     -4.993117      1.625202
  C      -2.816563     -6.185833      2.315907
  N      -4.003167     -5.732182      3.085383
  C      -5.152662     -5.368977      2.217259
  C      -6.067919     -4.414432      2.964962
  N      -5.265126     -3.404961      3.664207
  Mo     -3.396811     -3.828306      4.099014
  N      -3.014373     -5.184856      5.481988
  C      -3.360704     -6.590962      5.276048
  C      -4.374809     -6.692241      4.151517
  H      -3.806181     -7.016268      6.188670
  H      -2.453923     -7.184824      5.061614
  H      -5.363665     -6.397537      4.527575
  H      -4.447646     -7.716573      3.748794
  H      -6.742122     -3.937734      2.236014
  H      -6.714833     -4.962842      3.673674
  H      -4.747874     -4.867635      1.328653
  H      -5.689939     -6.273825      1.886794
  H      -1.145700     -5.250031      1.346473
  H      -2.705882     -4.753748      0.682289
  H      -2.108660     -6.616723      3.035872
  H      -3.094876     -6.972491      1.595262
  C      -0.454180     -2.682995      1.183057
  C      -1.792543     -2.555107      1.915195
  C      -2.913963     -1.983444      1.030129
  C      -2.663929     -0.545208      0.548858
  C      -3.916837      0.034361     -0.054256
  C      -4.832364      0.740943      0.737475
  C      -6.036589      1.202232      0.210532
  C      -6.373081      0.973172     -1.135039
  C      -7.657566      1.449040     -1.693092
  C      -7.747748      1.901576     -3.021266
  C      -8.961183      2.346697     -3.544886
  C     -10.111915      2.348099     -2.752837
  C     -10.037637      1.901266     -1.431292
  C      -8.823972      1.457369     -0.907668
  C      -5.446684      0.276620     -1.930914
  C      -4.243450     -0.183154     -1.399626
  C      -6.841323     -1.521730      3.157506
  C      -6.034632     -2.269259      4.222597
  C      -6.932364     -2.723421      5.387907
  C      -6.156620     -3.351082      6.554296
  C      -6.971449     -4.280522      7.414949
  C      -7.572404     -5.421545      6.860205
  C      -8.332973     -6.289764      7.636102
  C      -8.521416     -6.059522      9.011420
  C      -9.339816     -6.977078      9.831559
  C      -9.412614     -8.349216      9.528446
  C     -10.188345     -9.214538     10.298612
  C     -10.910078     -8.727202     11.390892
  C     -10.846369     -7.368195     11.705809
  C     -10.069922     -6.504089     10.936313
  C      -7.902045     -4.928757      9.570361
  C      -7.145071     -4.058810      8.787055
  C      -0.992573     -5.441257      6.884483
  C      -2.414264     -4.872233      6.800452
  C      -3.328241     -5.257896      7.994351
  C      -3.007718     -6.543091      8.777507
  C      -4.023574     -6.757011      9.870893
  C      -4.018642     -5.951542     11.019288
  C      -4.992253     -6.096692     12.003242
  C      -6.009280     -7.060078     11.880221
  C      -7.053658     -7.201107     12.917095
  C      -7.589042     -8.459014     13.243175
  C      -8.569583     -8.587393     14.225331
  C      -9.037932     -7.460698     14.904621
  C      -8.518209     -6.202844     14.589354
  C      -7.537177     -6.075243     13.606880
  C      -6.002194     -7.876910     10.737881
  C      -5.031123     -7.721298      9.750406
  H       0.298839     -3.161729      1.824111
  H      -0.085734     -1.683381      0.917686
  H      -0.550098     -3.262491      0.253842
  H      -1.643400     -1.855907      2.752693
  H      -3.848431     -1.998462      1.614527
  H      -3.076746     -2.634453      0.155306
  H      -1.844935     -0.527729     -0.185693
  H      -2.344924      0.071464      1.405627
  H      -4.591626      0.942082      1.784939
  H      -6.717480      1.773434      0.844186
  H      -6.850488      1.930193     -3.642207
  H      -9.006583      2.702991     -4.575473
  H     -11.061045      2.696280     -3.163107
  H     -10.932395      1.891503     -0.806451
  H      -8.782769      1.088144      0.118869
  H      -5.683931      0.073391     -2.976694
  H      -3.545703     -0.727712     -2.041124
  H      -7.714371     -2.097317      2.818824
  H      -6.222319     -1.273281      2.284314
  H      -7.217767     -0.581017      3.583025
  H      -5.282989     -1.571783      4.621741
  H      -7.681390     -3.434029      5.004564
  H      -7.503591     -1.852684      5.745542
  H      -5.708014     -2.562384      7.177748
  H      -5.308017     -3.926337      6.134853
  H      -7.457429     -5.627593      5.792331
  H      -8.812653     -7.148819      7.163958
  H      -8.833342     -8.748931      8.693913
  H     -10.223086    -10.277052     10.049855
  H     -11.514043     -9.404815     11.996308
  H     -11.401449     -6.977031     12.559635
  H     -10.045795     -5.441505     11.183252
  H      -7.990766     -4.741888     10.641441
  H      -6.668605     -3.192742      9.252941
  H      -0.393169     -5.078274      6.038524
  H      -0.513580     -5.105780      7.815032
  H      -0.980542     -6.539424      6.877434
  H      -2.314910     -3.780787      6.820273
  H      -3.306221     -4.421221      8.710135
  H      -4.370909     -5.307004      7.645242
  H      -2.000618     -6.466730      9.216472
  H      -2.996973     -7.421738      8.114510
  H      -3.231579     -5.204003     11.149525
  H      -4.950076     -5.471727     12.897047
  H      -7.216535     -9.349076     12.733503
  H      -8.967049     -9.574993     14.466183
  H      -9.804643     -7.562249     15.674443
  H      -8.883397     -5.314586     15.107789
  H      -7.152266     -5.085175     13.354379
  H      -6.792863     -8.616150     10.603672
  H      -5.061875     -8.357659      8.861838
  N      -2.864478     -2.296729      4.966113
  N      -2.398773     -1.382480      5.639328
  H      -2.906054     -0.482267      5.521029
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047445831637
  N      -2.220755     -3.845332      2.521979
  C      -2.197143     -4.999512      1.625508
  C      -2.832551     -6.188310      2.322626
  N      -4.015831     -5.729441      3.094253
  C      -5.165890     -5.363304      2.228049
  C      -6.075789     -4.403992      2.976555
  N      -5.267796     -3.396460      3.671991
  Mo     -3.398595     -3.824983      4.102246
  N      -3.030295     -5.179841      5.490618
  C      -3.373987     -6.586581      5.285738
  C      -4.388148     -6.688518      4.160940
  H      -3.818712     -7.012451      6.198322
  H      -2.466228     -7.178950      5.071164
  H      -5.376475     -6.392609      4.537443
  H      -4.462088     -7.712806      3.758518
  H      -6.749596     -3.925883      2.248025
  H      -6.723366     -4.949120      3.687202
  H      -4.761579     -4.863315      1.338442
  H      -5.706048     -6.266965      1.899414
  H      -1.163719     -5.259119      1.343273
  H      -2.725490     -4.761075      0.684190
  H      -2.122809     -6.616583      3.042490
  H      -3.113684     -6.977956      1.606375
  C      -0.461026     -2.695988      1.178111
  C      -1.800377     -2.562300      1.907585
  C      -2.919279     -1.991873      1.018315
  C      -2.664973     -0.555140      0.534704
  C      -3.915151      0.028440     -0.070294
  C      -4.827095      0.742350      0.719204
  C      -6.028439      1.208736      0.190603
  C      -6.365892      0.977799     -1.154491
  C      -7.646979      1.459864     -1.714496
  C      -7.734326      1.908377     -3.044276
  C      -8.944669      2.359708     -3.569549
  C     -10.095333      2.371761     -2.777568
  C     -10.023953      1.929115     -1.454384
  C      -8.813440      1.478844     -0.929273
  C      -5.443136      0.273801     -1.947936
  C      -4.242519     -0.191143     -1.415071
  C      -6.832550     -1.503759      3.165777
  C      -6.032276     -2.257716      4.231433
  C      -6.935152     -2.710115      5.393676
  C      -6.163128     -3.342834      6.560057
  C      -6.978563     -4.275116      7.417314
  C      -7.580908     -5.413429      6.858191
  C      -8.336874     -6.287567      7.632233
  C      -8.519080     -6.065847      9.009589
  C      -9.329586     -6.990769      9.828870
  C      -9.391265     -8.362752      9.523821
  C     -10.156779     -9.235763     10.295261
  C     -10.879715     -8.755693     11.390141
  C     -10.828360     -7.396822     11.706157
  C     -10.061699     -6.525100     10.935357
  C      -7.899990     -4.936723      9.572748
  C      -7.147923     -4.060960      8.791295
  C      -1.006073     -5.413892      6.892824
  C      -2.434971     -4.862815      6.810409
  C      -3.343587     -5.260109      8.003793
  C      -3.012363     -6.544979      8.783192
  C      -4.023774     -6.764019      9.879975
  C      -4.020749     -5.956291     11.026567
  C      -4.993171     -6.102585     12.011691
  C      -6.006516     -7.069985     11.891566
  C      -7.051095     -7.210349     12.928430
  C      -7.578339     -8.469894     13.261768
  C      -8.558359     -8.598492     14.244332
  C      -9.034721     -7.470452     14.915904
  C      -8.523450     -6.211181     14.592871
  C      -7.542423     -6.083176     13.610468
  C      -5.996372     -7.890873     10.752063
  C      -5.026808     -7.733769      9.763192
  H       0.289921     -3.174024      1.822242
  H      -0.089542     -1.698375      0.909596
  H      -0.557172     -3.279081      0.251113
  H      -1.651280     -1.859604      2.742190
  H      -3.855286     -2.004436      1.600223
  H      -3.080264     -2.644483      0.144426
  H      -1.845422     -0.541535     -0.199300
  H      -2.345001      0.061766      1.390930
  H      -4.585133      0.945763      1.765899
  H      -6.706126      1.785731      0.822374
  H      -6.836821      1.929243     -3.665188
  H      -8.987782      2.712536     -4.601426
  H     -11.042061      2.724932     -3.189007
  H     -10.918629      1.928010     -0.829431
  H      -8.774464      1.112987      0.098589
  H      -5.681349      0.069225     -2.993211
  H      -3.547452     -0.741133     -2.054766
  H      -7.706354     -2.075809      2.822809
  H      -6.209513     -1.255313      2.295380
  H      -7.207493     -0.563105      3.592971
  H      -5.277311     -1.566035      4.634329
  H      -7.685607     -3.417025      5.006390
  H      -7.504333     -1.838262      5.751953
  H      -5.715736     -2.555419      7.186082
  H      -5.314232     -3.916937      6.139850
  H      -7.470456     -5.613110      5.788667
  H      -8.818185     -7.144763      7.157869
  H      -8.810492     -8.754812      8.686687
  H     -10.182252    -10.298079     10.045583
  H     -11.475372     -9.438927     11.997529
  H     -11.385084     -7.012543     12.561977
  H     -10.045515     -5.462726     11.183049
  H      -7.985290     -4.756936     10.645458
  H      -6.671235     -3.196099      9.259289
  H      -0.410597     -5.037660      6.049599
  H      -0.531550     -5.077978      7.825561
  H      -0.979256     -6.511890      6.878905
  H      -2.348701     -3.770275      6.832395
  H      -3.325593     -4.425617      8.722116
  H      -4.387000     -5.314850      7.657045
  H      -2.003943     -6.463337      9.218340
  H      -2.999393     -7.422787      8.119152
  H      -3.236521     -5.205295     11.154182
  H      -4.953537     -5.475024     12.903853
  H      -7.199160     -9.360638     12.757828
  H      -8.948892     -9.587367     14.491416
  H      -9.801142     -7.571994     15.685914
  H      -8.894968     -5.322194     15.105483
  H      -7.163899     -5.092361     13.351362
  H      -6.783372     -8.634501     10.620988
  H      -5.055525     -8.373102      8.876709
  N      -2.855531     -2.293028      4.962490
  N      -2.381689     -1.375465      5.625365
  H      -2.891786     -0.476336      5.511859
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047479838993
  N      -2.228295     -3.850900      2.518104
  C      -2.208340     -5.008413      1.625847
  C      -2.845040     -6.192846      2.328798
  N      -4.024501     -5.727954      3.102651
  C      -5.175571     -5.359097      2.238501
  C      -6.080238     -4.395768      2.988420
  N      -5.267437     -3.389489      3.679343
  Mo     -3.397056     -3.823484      4.104263
  N      -3.040369     -5.175251      5.498107
  C      -3.383963     -6.582355      5.295809
  C      -4.397593     -6.685525      4.170333
  H      -3.830012     -7.006037      6.208650
  H      -2.476105     -7.175548      5.083581
  H      -5.385518     -6.388228      4.546713
  H      -4.472408     -7.709956      3.768758
  H      -6.754937     -3.916980      2.261275
  H      -6.726977     -4.938294      3.701615
  H      -4.772215     -4.860532      1.347810
  H      -5.718727     -6.261478      1.911814
  H      -1.175967     -5.271300      1.342918
  H      -2.737756     -4.771754      0.684723
  H      -2.134187     -6.620528      3.048023
  H      -3.130511     -6.984330      1.616350
  C      -0.468844     -2.709856      1.168130
  C      -1.807604     -2.570669      1.897934
  C      -2.925593     -2.001296      1.007149
  C      -2.666751     -0.566835      0.519181
  C      -3.914700      0.021227     -0.086247
  C      -4.820868      0.744412      0.701571
  C      -6.019931      1.216354      0.172740
  C      -6.360746      0.982177     -1.170991
  C      -7.639309      1.470848     -1.731079
  C      -7.725171      1.916054     -3.062075
  C      -8.933086      2.373668     -3.587347
  C     -10.082853      2.395291     -2.794183
  C     -10.012983      1.955918     -1.469742
  C      -8.804857      1.499442     -0.944642
  C      -5.443747      0.268845     -1.962833
  C      -4.245419     -0.201845     -1.429686
  C      -6.820989     -1.487385      3.172833
  C      -6.026967     -2.247416      4.239045
  C      -6.935013     -2.697357      5.398360
  C      -6.167463     -3.335068      6.565193
  C      -6.984054     -4.269643      7.418717
  C      -7.589612     -5.403858      6.854812
  C      -8.341136     -6.283571      7.626839
  C      -8.516079     -6.071011      9.006386
  C      -9.319825     -7.002882      9.824254
  C      -9.370678     -8.374883      9.517326
  C     -10.127914     -9.255109     10.288726
  C     -10.853584     -8.781789     11.384703
  C     -10.813668     -7.422850     11.702058
  C     -10.054774     -6.544093     10.931670
  C      -7.895481     -4.944989      9.574183
  C      -7.147273     -4.064176      8.794779
  C      -1.018248     -5.383680      6.906614
  C      -2.454144     -4.851873      6.820649
  C      -3.359613     -5.259406      8.012198
  C      -3.019962     -6.544311      8.787956
  C      -4.027044     -6.768373      9.887936
  C      -4.026761     -5.957695     11.032297
  C      -4.997125     -6.106384     12.019107
  C      -6.005396     -7.079370     11.902978
  C      -7.049502     -7.219759     12.940331
  C      -7.568676     -8.480600     13.280572
  C      -8.549001     -8.609411     14.262689
  C      -9.033861     -7.480271     14.926448
  C      -8.530477     -6.219707     14.596484
  C      -7.548976     -6.091432     13.614716
  C      -5.991369     -7.904533     10.766749
  C      -5.023921     -7.745088      9.776102
  H       0.280944     -3.187806      1.813372
  H      -0.094615     -1.714249      0.896222
  H      -0.567465     -3.295744      0.243373
  H      -1.656729     -1.864985      2.729522
  H      -3.861527     -2.009838      1.589137
  H      -3.087872     -2.656212      0.135342
  H      -1.848168     -0.558904     -0.215976
  H      -2.343197      0.051200      1.373240
  H      -4.575734      0.951167      1.746872
  H      -6.693155      1.800257      0.802975
  H      -6.828188      1.929079     -3.684026
  H      -8.975069      2.723754     -4.620266
  H     -11.027703      2.753368     -3.205590
  H     -10.907028      1.962342     -0.843959
  H      -8.766657      1.135993      0.084135
  H      -5.684886      0.062033     -3.007011
  H      -3.554864     -0.759114     -2.067989
  H      -7.696689     -2.054995      2.827916
  H      -6.195020     -1.241924      2.303909
  H      -7.192349     -0.545258      3.600230
  H      -5.268673     -1.561524      4.645317
  H      -7.686877     -3.400623      5.007713
  H      -7.502213     -1.824040      5.756278
  H      -5.720613     -2.549323      7.193732
  H      -5.318850     -3.908715      6.144589
  H      -7.484766     -5.596464      5.783477
  H      -8.824893     -7.138058      7.150209
  H      -8.787148     -8.759683      8.678839
  H     -10.144252    -10.317497     10.038500
  H     -11.442713     -9.470035     11.992765
  H     -11.373380     -7.045074     12.558669
  H     -10.046208     -5.481708     11.179952
  H      -7.976737     -4.773138     10.648501
  H      -6.668105     -3.202322      9.265271
  H      -0.424057     -4.993827      6.068584
  H      -0.552091     -5.047650      7.843458
  H      -0.976039     -6.481193      6.885587
  H      -2.382318     -3.758258      6.842897
  H      -3.343890     -4.427098      8.732939
  H      -4.403497     -5.317624      7.667530
  H      -2.010393     -6.458762      9.219351
  H      -3.005271     -7.421185      8.122821
  H      -3.246467     -5.202176     11.156922
  H      -4.960278     -5.475840     12.909264
  H      -7.183144     -9.371784     12.782187
  H      -8.933364     -9.599319     14.515056
  H      -9.800631     -7.581851     15.696050
  H      -8.908556     -5.330015     15.103243
  H      -7.176440     -5.099906     13.349669
  H      -6.773675     -8.653620     10.639320
  H      -5.049851     -8.388102      8.892280
  N      -2.843303     -2.289502      4.955267
  N      -2.361233     -1.367392      5.605540
  H      -2.879483     -0.471229      5.501998
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047507819984
  N      -2.232403     -3.853189      2.516701
  C      -2.217571     -5.012508      1.626612
  C      -2.857414     -6.193491      2.332452
  N      -4.031830     -5.722747      3.110398
  C      -5.184059     -5.347954      2.249951
  C      -6.081634     -4.381088      3.003932
  N      -5.262348     -3.378651      3.692743
  Mo     -3.391403     -3.821073      4.109368
  N      -3.040963     -5.173413      5.503691
  C      -3.390434     -6.579296      5.302899
  C      -4.405806     -6.679552      4.178528
  H      -3.838249     -6.999490      6.216321
  H      -2.485244     -7.176754      5.091337
  H      -5.392299     -6.379784      4.556678
  H      -4.483932     -7.703595      3.776720
  H      -6.757205     -3.898929      2.279787
  H      -6.727621     -4.922060      3.718952
  H      -4.781449     -4.850330      1.358424
  H      -5.732511     -6.247434      1.924215
  H      -1.186483     -5.279541      1.342892
  H      -2.747541     -4.775374      0.685948
  H      -2.146130     -6.624843      3.049186
  H      -3.149512     -6.983650      1.621178
  C      -0.475058     -2.716946      1.160971
  C      -1.813223     -2.574818      1.891982
  C      -2.931999     -2.007922      1.000828
  C      -2.672273     -0.574953      0.509022
  C      -3.919360      0.013301     -0.097927
  C      -4.822464      0.743509      0.686860
  C      -6.020080      1.217380      0.156284
  C      -6.362117      0.978400     -1.186235
  C      -7.638619      1.470731     -1.748144
  C      -7.721925      1.912939     -3.080213
  C      -8.927551      2.375119     -3.606809
  C     -10.077503      2.404089     -2.813940
  C     -10.010176      1.967401     -1.488520
  C      -8.804235      1.506589     -0.961981
  C      -5.448330      0.257621     -1.975139
  C      -4.251699     -0.215201     -1.440147
  C      -6.802587     -1.464700      3.189770
  C      -6.015740     -2.233649      4.255024
  C      -6.929484     -2.682084      5.410770
  C      -6.167423     -3.325839      6.577907
  C      -6.986944     -4.262043      7.426720
  C      -7.593151     -5.393232      6.857472
  C      -8.342574     -6.277711      7.625890
  C      -8.515545     -6.072364      9.006730
  C      -9.316484     -7.009643      9.821138
  C      -9.358738     -8.381095      9.511741
  C     -10.112721     -9.266733     10.280141
  C     -10.843494     -8.799270     11.375249
  C     -10.812189     -7.440739     11.694746
  C     -10.056634     -6.556590     10.927476
  C      -7.896131     -4.948360      9.579734
  C      -7.149142     -4.063156      8.803943
  C      -1.020026     -5.369169      6.916270
  C      -2.459275     -4.847126      6.827730
  C      -3.362477     -5.258922      8.018913
  C      -3.023115     -6.547861      8.788418
  C      -4.027976     -6.774460      9.889937
  C      -4.028935     -5.962763     11.033636
  C      -4.997988     -6.113378     12.021375
  C      -6.003652     -7.089288     11.907091
  C      -7.047494     -7.229993     12.944663
  C      -7.562810     -8.491286     13.288155
  C      -8.544396     -8.619735     14.269049
  C      -9.034729     -7.489762     14.927737
  C      -8.534955     -6.228610     14.594647
  C      -7.551975     -6.100729     13.614462
  C      -5.987503     -7.916038     10.772304
  C      -5.021359     -7.754837      9.780699
  H       0.274820     -3.193979      1.807045
  H      -0.100030     -1.722504      0.885792
  H      -0.575613     -3.305575      0.237965
  H      -1.661272     -1.866763      2.721363
  H      -3.867380     -2.014176      1.583784
  H      -3.095188     -2.665044      0.130818
  H      -1.853961     -0.570023     -0.226515
  H      -2.347522      0.045057      1.361149
  H      -4.575762      0.954832      1.730882
  H      -6.691014      1.806826      0.783785
  H      -6.824764      1.919927     -3.701930
  H      -8.967521      2.723206     -4.640415
  H     -11.020550      2.765934     -3.226332
  H     -10.904503      1.979578     -0.863028
  H      -8.767613      1.145515      0.067695
  H      -5.690538      0.047376     -3.018379
  H      -3.563591     -0.778206     -2.076064
  H      -7.681280     -2.025923      2.841551
  H      -6.173207     -1.221471      2.322538
  H      -7.168890     -0.521512      3.619073
  H      -5.253569     -1.554904      4.666073
  H      -7.683192     -3.381304      5.016544
  H      -7.494287     -1.807249      5.768629
  H      -5.720129     -2.543016      7.209713
  H      -5.319815     -3.900239      6.156981
  H      -7.489853     -5.580068      5.784941
  H      -8.825757     -7.130690      7.146116
  H      -8.770897     -8.760097      8.673604
  H     -10.122069    -10.328631     10.028649
  H     -11.430042     -9.491282     11.981476
  H     -11.376563     -7.068204     12.550605
  H     -10.053979     -5.494652     11.177032
  H      -7.977874     -4.782375     10.654976
  H      -6.669860     -3.203322      9.278138
  H      -0.425234     -4.970021      6.083149
  H      -0.559628     -5.036150      7.857088
  H      -0.970213     -6.466334      6.888370
  H      -2.395338     -3.752866      6.849614
  H      -3.340227     -4.429759      8.743084
  H      -4.407812     -5.311844      7.678217
  H      -2.012092     -6.465779      9.217070
  H      -3.011293     -7.422303      8.120056
  H      -3.250734     -5.204959     11.157212
  H      -4.962270     -5.481818     12.910855
  H      -7.173774     -9.382830     12.793145
  H      -8.926059     -9.609956     14.523777
  H      -9.802827     -7.591008     15.696060
  H      -8.917444     -5.338324     15.097310
  H      -7.182370     -5.108922     13.346502
  H      -6.767180     -8.668059     10.646592
  H      -5.045819     -8.399612      8.898177
  N      -2.825389     -2.286501      4.952048
  N      -2.335137     -1.360360      5.589887
  H      -2.857752     -0.465624      5.491387
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047533107647
  N      -2.234603     -3.858903      2.511819
  C      -2.222489     -5.021456      1.626134
  C      -2.865965     -6.198290      2.335912
  N      -4.035933     -5.720878      3.116283
  C      -5.188998     -5.342459      2.258102
  C      -6.080937     -4.371429      3.013507
  N      -5.257170     -3.370169      3.699011
  Mo     -3.386368     -3.819758      4.109569
  N      -3.043541     -5.167672      5.508514
  C      -3.395713     -6.573485      5.311013
  C      -4.411125     -6.674741      4.186788
  H      -3.845907     -6.989398      6.225012
  H      -2.491782     -7.173860      5.102426
  H      -5.397178     -6.373032      4.564197
  H      -4.490364     -7.699568      3.787240
  H      -6.757714     -3.888256      2.291221
  H      -6.725836     -4.910258      3.731138
  H      -4.786700     -4.848625      1.364345
  H      -5.742729     -6.239943      1.935393
  H      -1.191828     -5.292448      1.344392
  H      -2.751154     -4.786374      0.684277
  H      -2.154974     -6.632906      3.051025
  H      -3.164499     -6.987663      1.626351
  C      -0.479276     -2.729972      1.148488
  C      -1.815627     -2.583011      1.882177
  C      -2.935000     -2.016740      0.991704
  C      -2.672536     -0.585474      0.496110
  C      -3.918909      0.005307     -0.109829
  C      -4.816317      0.743562      0.673765
  C      -6.013196      1.220723      0.144053
  C      -6.359620      0.977259     -1.196431
  C      -7.635261      1.473644     -1.757256
  C      -7.718647      1.912637     -3.090336
  C      -8.923132      2.378776     -3.616072
  C     -10.071636      2.414534     -2.821316
  C     -10.004144      1.980841     -1.494916
  C      -8.799233      1.516328     -0.969067
  C      -5.451456      0.248345     -1.984492
  C      -4.255911     -0.227864     -1.450219
  C      -6.786649     -1.448411      3.194110
  C      -6.006694     -2.222515      4.260717
  C      -6.926434     -2.667591      5.413345
  C      -6.170126     -3.316212      6.581372
  C      -6.991596     -4.254241      7.426302
  C      -7.602528     -5.380743      6.853020
  C      -8.348541     -6.269382      7.619847
  C      -8.513935     -6.072645      9.002898
  C      -9.310890     -7.014767      9.815747
  C      -9.352140     -8.384689      9.499999
  C     -10.101975     -9.275169     10.267075
  C     -10.829236     -8.814265     11.367116
  C     -10.798461     -7.457036     11.692852
  C     -10.047287     -6.568146     10.927097
  C      -7.891274     -4.952710      9.579482
  C      -7.146955     -4.063676      8.805363
  C      -1.029173     -5.340244      6.933049
  C      -2.473454     -4.833940      6.835999
  C      -3.376744     -5.252556      8.024215
  C      -3.034249     -6.542913      8.790157
  C      -4.035796     -6.774122      9.893780
  C      -4.038236     -5.961766     11.037199
  C      -5.003987     -6.117112     12.027337
  C      -6.004950     -7.098359     11.916081
  C      -7.045720     -7.243645     12.956144
  C      -7.553480     -8.506916     13.302728
  C      -8.534557     -8.638551     14.283857
  C      -9.031967     -7.509778     14.939509
  C      -8.539151     -6.246519     14.603804
  C      -7.556668     -6.115613     13.623546
  C      -5.987117     -7.925408     10.781823
  C      -5.024086     -7.759730      9.787827
  H       0.270954     -3.206154      1.794607
  H      -0.103110     -1.737301      0.868625
  H      -0.583556     -3.321805      0.228039
  H      -1.660441     -1.872795      2.708954
  H      -3.869394     -2.019256      1.576241
  H      -3.100872     -2.675545      0.123544
  H      -1.855821     -0.584745     -0.241279
  H      -2.343505      0.035743      1.345681
  H      -4.565859      0.958661      1.716131
  H      -6.679982      1.816107      0.770396
  H      -6.822632      1.913377     -3.713678
  H      -8.963242      2.724531     -4.650507
  H     -11.013764      2.779406     -3.233120
  H     -10.897530      1.998032     -0.868172
  H      -8.762244      1.157588      0.061431
  H      -5.697120      0.034697     -3.026247
  H      -3.572321     -0.797313     -2.085317
  H      -7.667743     -2.004495      2.843465
  H      -6.153944     -1.209077      2.328195
  H      -7.148605     -0.503193      3.622545
  H      -5.242354     -1.548401      4.675491
  H      -7.682591     -3.362733      5.016562
  H      -7.488102     -1.790094      5.769562
  H      -5.722256     -2.536440      7.216509
  H      -5.323385     -3.891252      6.160367
  H      -7.505461     -5.560819      5.778787
  H      -8.834407     -7.119027      7.137311
  H      -8.766534     -8.758836      8.658208
  H     -10.110462    -10.335972     10.010886
  H     -11.412414     -9.509909     11.972405
  H     -11.360047     -7.089441     12.552630
  H     -10.045073     -5.507409     11.181714
  H      -7.968188     -4.793178     10.656009
  H      -6.663597     -3.208183      9.282989
  H      -0.432208     -4.930140      6.107034
  H      -0.580010     -5.008254      7.879644
  H      -0.968145     -6.436747      6.898870
  H      -2.422472     -3.738807      6.856267
  H      -3.354737     -4.425780      8.751117
  H      -4.422132     -5.305635      7.684143
  H      -2.022350     -6.460362      9.216378
  H      -3.022434     -7.416019      8.120084
  H      -3.263773     -5.199832     11.158844
  H      -4.969163     -5.484945     12.916434
  H      -7.159759     -9.397350     12.809463
  H      -8.910829     -9.630248     14.540704
  H      -9.800017     -7.613487     15.707619
  H      -8.927339     -5.357140     15.103893
  H      -7.192802     -5.122306     13.353341
  H      -6.763178     -8.681611     10.658346
  H      -5.047274     -8.405302      8.905839
  N      -2.812424     -2.282150      4.941990
  N      -2.315263     -1.350184      5.565456
  H      -2.850783     -0.461088      5.481342
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047449838130
  N      -2.219885     -3.863933      2.501966
  C      -2.208322     -5.029876      1.620772
  C      -2.846812     -6.205688      2.337282
  N      -4.012049     -5.727235      3.124225
  C      -5.171095     -5.352408      2.272136
  C      -6.059839     -4.379593      3.029285
  N      -5.234442     -3.374283      3.707750
  Mo     -3.360489     -3.821459      4.108326
  N      -3.015356     -5.161691      5.512775
  C      -3.360599     -6.570195      5.319684
  C      -4.379238     -6.679508      4.199239
  H      -3.807033     -6.985375      6.235638
  H      -2.454346     -7.166901      5.110738
  H      -5.365451     -6.381524      4.578987
  H      -4.454749     -7.705978      3.803124
  H      -6.741112     -3.899710      2.309035
  H      -6.700324     -4.917140      3.751907
  H      -4.774394     -4.862707      1.373564
  H      -5.726900     -6.251264      1.956330
  H      -1.177831     -5.299689      1.337102
  H      -2.740289     -4.799760      0.679597
  H      -2.131301     -6.639360      3.048470
  H      -3.149993     -6.996226      1.630909
  C      -0.474253     -2.736980      1.124250
  C      -1.806222     -2.589372      1.865892
  C      -2.931642     -2.027069      0.980525
  C      -2.674058     -0.596037      0.481333
  C      -3.925003     -0.007146     -0.116984
  C      -4.816214      0.734034      0.670769
  C      -6.017328      1.209261      0.148639
  C      -6.373895      0.961079     -1.188236
  C      -7.654131      1.455181     -1.740905
  C      -7.746961      1.891600     -3.074208
  C      -8.955604      2.355389     -3.592532
  C     -10.098670      2.391026     -2.789949
  C     -10.021681      1.959824     -1.463251
  C      -8.812561      1.497855     -0.944684
  C      -5.471780      0.229522     -1.980871
  C      -4.272277     -0.244923     -1.454028
  C      -6.748440     -1.449595      3.174546
  C      -5.982945     -2.218472      4.255233
  C      -6.918177     -2.644671      5.403480
  C      -6.178846     -3.280486      6.588723
  C      -7.009360     -4.207240      7.437608
  C      -7.623664     -5.336174      6.872767
  C      -8.369456     -6.218770      7.646961
  C      -8.531018     -6.013482      9.029323
  C      -9.324416     -6.951342      9.850750
  C      -9.366919     -8.322988      9.542556
  C     -10.112697     -9.209646     10.318147
  C     -10.833765     -8.743406     11.419857
  C     -10.801015     -7.384256     11.738356
  C     -10.054692     -6.499103     10.963720
  C      -7.906945     -4.890112      9.596873
  C      -7.163105     -4.007019      8.815460
  C      -1.011963     -5.298069      6.956637
  C      -2.463717     -4.816523      6.845426
  C      -3.370397     -5.249664      8.025213
  C      -3.021211     -6.540456      8.787508
  C      -4.029371     -6.788246      9.881520
  C      -4.050898     -5.981356     11.028828
  C      -5.024309     -6.151416     12.009006
  C      -6.014501     -7.142063     11.883413
  C      -7.064267     -7.302661     12.912177
  C      -7.563987     -8.572117     13.247562
  C      -8.555107     -8.717353     14.216830
  C      -9.070527     -7.596291     14.871664
  C      -8.585450     -6.326955     14.547304
  C      -7.593102     -6.182572     13.578846
  C      -5.977464     -7.963356     10.745581
  C      -5.006409     -7.783334      9.761796
  H       0.280787     -3.209395      1.767371
  H      -0.101710     -1.744855      0.837914
  H      -0.583787     -3.332589      0.206943
  H      -1.646647     -1.876374      2.689333
  H      -3.862869     -2.029936      1.570039
  H      -3.100986     -2.687465      0.114286
  H      -1.862235     -0.595409     -0.261498
  H      -2.339505      0.026765      1.327583
  H      -4.557795      0.952800      1.710439
  H      -6.679487      1.806671      0.777977
  H      -6.855230      1.891898     -3.703685
  H      -9.003156      2.699321     -4.627303
  H     -11.044037      2.753927     -3.196057
  H     -10.910891      1.976684     -0.830570
  H      -8.768100      1.141028      0.086183
  H      -5.725277      0.012178     -3.020001
  H      -3.593677     -0.816686     -2.092433
  H      -7.630147     -2.003043      2.821283
  H      -6.106801     -1.223087      2.311852
  H      -7.107692     -0.497790      3.590407
  H      -5.218748     -1.544672      4.670941
  H      -7.674022     -3.340778      5.007615
  H      -7.478859     -1.759111      5.740769
  H      -5.735208     -2.494638      7.219335
  H      -5.330195     -3.862276      6.183657
  H      -7.528638     -5.523933      5.799626
  H      -8.856447     -7.071278      7.170682
  H      -8.785732     -8.702111      8.699932
  H     -10.122707    -10.271910     10.067332
  H     -11.413320     -9.436186     12.031839
  H     -11.357102     -7.011932     12.599638
  H     -10.051245     -5.437018     11.213177
  H      -7.980853     -4.723455     10.672538
  H      -6.676202     -3.150616      9.287901
  H      -0.412311     -4.873363      6.140135
  H      -0.579915     -4.964652      7.910691
  H      -0.933179     -6.393280      6.916400
  H      -2.433178     -3.720455      6.865188
  H      -3.360631     -4.426300      8.756270
  H      -4.413063     -5.310522      7.677977
  H      -2.013624     -6.450342      9.222221
  H      -2.995545     -7.410043      8.113257
  H      -3.285966     -5.211571     11.161257
  H      -5.004474     -5.522871     12.901175
  H      -7.156473     -9.456626     12.754859
  H      -8.925004     -9.713649     14.465299
  H      -9.846468     -7.710630     15.630350
  H      -8.987715     -5.443494     15.046711
  H      -7.235391     -5.184665     13.317384
  H      -6.745030     -8.726406     10.610728
  H      -5.015137     -8.424342      8.876147
  N      -2.785390     -2.277238      4.927955
  N      -2.287811     -1.334853      5.535084
  H      -2.843061     -0.456632      5.466793
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047247253741
  N      -2.194431     -3.876984      2.489498
  C      -2.186525     -5.044596      1.610251
  C      -2.819966     -6.221379      2.331481
  N      -3.978599     -5.742397      3.128278
  C      -5.144713     -5.370267      2.284559
  C      -6.029654     -4.396420      3.044372
  N      -5.203044     -3.387991      3.719703
  Mo     -3.325975     -3.832411      4.105226
  N      -2.961387     -5.166636      5.509147
  C      -3.307416     -6.576703      5.321650
  C      -4.335995     -6.690774      4.211239
  H      -3.745284     -6.990377      6.242229
  H      -2.402816     -7.173139      5.105407
  H      -5.319924     -6.393226      4.597282
  H      -4.412640     -7.719513      3.820628
  H      -6.715593     -3.918281      2.327356
  H      -6.666102     -4.933503      3.771275
  H      -4.753794     -4.887139      1.379669
  H      -5.704945     -6.269899      1.977307
  H      -1.156808     -5.313402      1.322518
  H      -2.722863     -4.818004      0.670711
  H      -2.099672     -6.658062      3.035762
  H      -3.130647     -7.009831      1.625878
  C      -0.461032     -2.754226      1.089833
  C      -1.781930     -2.603369      1.850033
  C      -2.917656     -2.036262      0.980505
  C      -2.664580     -0.604756      0.479770
  C      -3.924243     -0.014993     -0.098933
  C      -4.803131      0.725561      0.702780
  C      -6.013757      1.198578      0.200371
  C      -6.391836      0.948797     -1.130111
  C      -7.683097      1.438042     -1.661650
  C      -7.798447      1.875084     -2.993017
  C      -9.017482      2.333241     -3.492149
  C     -10.148023      2.362270     -2.671811
  C     -10.048345      1.930631     -1.346876
  C      -8.828821      1.474520     -0.847257
  C      -5.501517      0.218864     -1.937520
  C      -4.292898     -0.253421     -1.430193
  C      -6.698014     -1.458309      3.161226
  C      -5.956310     -2.229061      4.256560
  C      -6.920204     -2.645479      5.386003
  C      -6.216838     -3.278423      6.592875
  C      -7.067260     -4.213714      7.412990
  C      -7.664186     -5.339911      6.824616
  C      -8.419595     -6.235084      7.574805
  C      -8.607865     -6.047560      8.956660
  C      -9.409811     -7.001522      9.751665
  C      -9.452204     -8.366815      9.414457
  C     -10.210916     -9.267686     10.160897
  C     -10.943419     -8.823996     11.264003
  C     -10.908115     -7.471688     11.612926
  C     -10.150705     -6.571840     10.866346
  C      -8.001775     -4.926632      9.547120
  C      -7.248808     -4.029933      8.789799
  C      -0.965612     -5.320010      6.961915
  C      -2.409369     -4.816783      6.840785
  C      -3.327406     -5.228681      8.019712
  C      -3.010683     -6.526793      8.783544
  C      -4.020942     -6.748597      9.881000
  C      -4.004526     -5.954026     11.037503
  C      -4.971628     -6.104723     12.026842
  C      -5.995781     -7.060673     11.900679
  C      -7.032179     -7.208132     12.944930
  C      -7.570315     -8.466019     13.265282
  C      -8.544806     -8.597562     14.253756
  C      -9.003733     -7.474140     14.944644
  C      -8.479814     -6.216062     14.635967
  C      -7.504960     -6.085684     13.647604
  C      -6.001896     -7.864505     10.749641
  C      -5.034522     -7.705889      9.758207
  H       0.302658     -3.226944      1.722365
  H      -0.091994     -1.762757      0.796974
  H      -0.584203     -3.350233      0.174532
  H      -1.608216     -1.891825      2.671902
  H      -3.840884     -2.037260      1.582482
  H      -3.100898     -2.694871      0.115613
  H      -1.863248     -0.603502     -0.274448
  H      -2.316458      0.016695      1.321589
  H      -4.528554      0.944459      1.738328
  H      -6.666463      1.795019      0.840457
  H      -6.916511      1.880231     -3.636204
  H      -9.082699      2.677919     -4.525713
  H     -11.101502      2.720401     -3.063181
  H     -10.927824      1.941782     -0.700521
  H      -8.767389      1.117505      0.182605
  H      -5.771467     -0.000414     -2.972131
  H      -3.624151     -0.824438     -2.079657
  H      -7.577378     -2.005287      2.792503
  H      -6.040361     -1.236787      2.309582
  H      -7.057202     -0.503111      3.568781
  H      -5.198221     -1.555795      4.684578
  H      -7.671071     -3.339311      4.976062
  H      -7.482901     -1.754071      5.703866
  H      -5.793906     -2.495024      7.240511
  H      -5.355719     -3.854872      6.212084
  H      -7.545964     -5.516721      5.751689
  H      -8.890297     -7.085037      7.077831
  H      -8.863571     -8.733403      8.571304
  H     -10.223295    -10.324406      9.885276
  H     -11.532725     -9.529281     11.851837
  H     -11.470698     -7.114001     12.476263
  H     -10.148908     -5.515339     11.140154
  H      -8.092976     -4.771381     10.623144
  H      -6.772727     -3.179823      9.284924
  H      -0.354897     -4.911731      6.145610
  H      -0.534336     -4.987487      7.916702
  H      -0.907447     -6.416575      6.929090
  H      -2.364904     -3.720883      6.852931
  H      -3.303458     -4.405239      8.750615
  H      -4.369868     -5.267845      7.668013
  H      -2.000191     -6.463621      9.216418
  H      -3.010183     -7.397502      8.110138
  H      -3.212966     -5.211618     11.170816
  H      -4.919183     -5.489548     12.927052
  H      -7.205159     -9.353775     12.746274
  H      -8.944571     -9.585246     14.490985
  H      -9.766075     -7.578042     15.718683
  H      -8.837896     -5.330198     15.163463
  H      -7.116208     -5.095502     13.401112
  H      -6.798529     -8.597114     10.612237
  H      -5.075281     -8.332955      8.863259
  N      -2.755178     -2.283024      4.916753
  N      -2.266056     -1.331002      5.516081
  H      -2.840262     -0.465559      5.457429
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047490758561
  N      -2.226434     -3.861588      2.492550
  C      -2.229339     -5.023579      1.605874
  C      -2.867354     -6.199965      2.322056
  N      -4.023051     -5.719703      3.122229
  C      -5.188800     -5.336576      2.283414
  C      -6.066416     -4.364274      3.053747
  N      -5.231072     -3.364997      3.730262
  Mo     -3.355062     -3.819454      4.109093
  N      -2.996715     -5.167345      5.503407
  C      -3.351675     -6.573573      5.307952
  C      -4.383500     -6.673338      4.198594
  H      -3.789307     -6.991209      6.226784
  H      -2.451063     -7.173682      5.085368
  H      -5.364238     -6.371188      4.589702
  H      -4.468938     -7.698382      3.800495
  H      -6.753136     -3.878176      2.342748
  H      -6.701878     -4.902930      3.780095
  H      -4.798825     -4.845124      1.382699
  H      -5.751541     -6.231921      1.969848
  H      -1.202980     -5.297037      1.311208
  H      -2.768706     -4.786397      0.670589
  H      -2.147768     -6.640945      3.024548
  H      -3.180663     -6.985130      1.614152
  C      -0.478916     -2.741026      1.109716
  C      -1.806655     -2.588243      1.857759
  C      -2.933332     -2.019816      0.977180
  C      -2.672313     -0.590080      0.476131
  C      -3.922551     -0.000613     -0.122910
  C      -4.813090      0.742470      0.663814
  C      -6.013992      1.217503      0.141164
  C      -6.371268      0.966829     -1.195022
  C      -7.651540      1.459646     -1.748475
  C      -7.744891      1.893147     -3.082680
  C      -8.953782      2.356042     -3.601566
  C     -10.096547      2.393993     -2.798614
  C     -10.018998      1.965921     -1.471086
  C      -8.809695      1.504773     -0.951975
  C      -5.469816      0.233373     -1.986520
  C      -4.270354     -0.240647     -1.459308
  C      -6.748252     -1.430757      3.236252
  C      -5.975132     -2.216891      4.299253
  C      -6.901810     -2.661256      5.446996
  C      -6.155407     -3.319961      6.615370
  C      -6.982611     -4.264927      7.447883
  C      -7.601511     -5.379326      6.859384
  C      -8.353502     -6.273550      7.614087
  C      -8.515418     -6.096818      9.000410
  C      -9.325359     -7.041099      9.798305
  C      -9.397688     -8.402543      9.452513
  C     -10.166572     -9.292854     10.200758
  C     -10.882298     -8.840902     11.312039
  C     -10.819822     -7.492279     11.668067
  C     -10.049744     -6.603435     10.920998
  C      -7.882899     -4.990415      9.592295
  C      -7.134698     -4.093858      8.830253
  C      -0.998347     -5.346211      6.952705
  C      -2.437446     -4.829527      6.834712
  C      -3.358924     -5.233820      8.013699
  C      -3.040049     -6.523137      8.791434
  C      -4.057602     -6.739657      9.883353
  C      -4.058774     -5.930421     11.029223
  C      -5.028522     -6.082611     12.015949
  C      -6.035500     -7.057255     11.898774
  C      -7.068763     -7.213171     12.944973
  C      -7.572665     -8.480250     13.284464
  C      -8.538276     -8.623353     14.279462
  C      -9.024769     -7.502305     14.955731
  C      -8.537058     -6.235241     14.626223
  C      -7.569228     -6.093095     13.632809
  C      -6.024476     -7.875297     10.757652
  C      -5.057041     -7.712825      9.767198
  H       0.278005     -3.216756      1.748891
  H      -0.104310     -1.749834      0.822477
  H      -0.594584     -3.335462      0.191929
  H      -1.639795     -1.877255      2.681810
  H      -3.862321     -2.018754      1.570262
  H      -3.109117     -2.679680      0.111553
  H      -1.860390     -0.591834     -0.266568
  H      -2.336703      0.033159      1.321657
  H      -4.554712      0.962162      1.703274
  H      -6.675345      1.816568      0.769716
  H      -6.853199      1.892777     -3.712230
  H      -9.001620      2.697824     -4.636832
  H     -11.042121      2.756310     -3.205126
  H     -10.907885      1.984869     -0.837778
  H      -8.765454      1.151032      0.079920
  H      -5.723792      0.013883     -3.025050
  H      -3.592089     -0.813548     -2.096987
  H      -7.633066     -1.977601      2.880090
  H      -6.112966     -1.189250      2.372925
  H      -7.103769     -0.485817      3.670305
  H      -5.208136     -1.549198      4.719763
  H      -7.662166     -3.348923      5.044777
  H      -7.457446     -1.780294      5.803955
  H      -5.709174     -2.547747      7.260723
  H      -5.308213     -3.892328      6.194194
  H      -7.507694     -5.544391      5.782203
  H      -8.847748     -7.110864      7.118027
  H      -8.823968     -8.772732      8.600615
  H     -10.200995    -10.346791      9.919525
  H     -11.481127     -9.537249     11.900957
  H     -11.372416     -7.129459     12.535906
  H     -10.025659     -5.548837     11.199034
  H      -7.957957     -4.843336     10.670856
  H      -6.649157     -3.246740      9.321960
  H      -0.386525     -4.943999      6.133882
  H      -0.560215     -5.015279      7.904992
  H      -0.947617     -6.443311      6.922256
  H      -2.380660     -3.734384      6.849546
  H      -3.340024     -4.403489      8.736860
  H      -4.399532     -5.279514      7.657458
  H      -2.033143     -6.448480      9.231214
  H      -3.027945     -7.400407      8.126864
  H      -3.277119     -5.176919     11.157875
  H      -4.988527     -5.457254     12.909660
  H      -7.184821     -9.365433     12.777388
  H      -8.908954     -9.618153     14.533079
  H      -9.780354     -7.615096     15.734896
  H      -8.916828     -5.351686     15.142514
  H      -7.208067     -5.096803     13.370038
  H      -6.805241     -8.625819     10.629285
  H      -5.082074     -8.354452      8.882241
  N      -2.770518     -2.280968      4.931279
  N      -2.274307     -1.339837      5.541707
  H      -2.834229     -0.464988      5.481186
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047485839480
  N      -2.250227     -3.846716      2.515149
  C      -2.244186     -5.008344      1.628505
  C      -2.890383     -6.183506      2.338129
  N      -4.055841     -5.703240      3.123281
  C      -5.211527     -5.319801      2.271155
  C      -6.096682     -4.346864      3.031996
  N      -5.266975     -3.347880      3.713390
  Mo     -3.396454     -3.804358      4.117630
  N      -3.063005     -5.154159      5.516800
  C      -3.409501     -6.560670      5.313097
  C      -4.429194     -6.658864      4.192506
  H      -3.853852     -6.984094      6.226090
  H      -2.504001     -7.155780      5.096626
  H      -5.413823     -6.357066      4.573681
  H      -4.510422     -7.682565      3.790541
  H      -6.775286     -3.861178      2.313189
  H      -6.739890     -4.883856      3.752283
  H      -4.812059     -4.826165      1.376074
  H      -5.769340     -6.215274      1.950214
  H      -1.215105     -5.282326      1.344148
  H      -2.773898     -4.770109      0.688013
  H      -2.178781     -6.621687      3.050535
  H      -3.193662     -6.970788      1.628339
  C      -0.485314     -2.724129      1.158430
  C      -1.825209     -2.573386      1.884561
  C      -2.938768     -2.009234      0.985092
  C      -2.672444     -0.579738      0.486412
  C      -3.912774      0.007019     -0.135697
  C      -4.818401      0.749859      0.634103
  C      -6.010013      1.223001      0.089319
  C      -6.342943      0.970548     -1.252943
  C      -7.613193      1.461705     -1.829968
  C      -7.683904      1.890879     -3.167017
  C      -8.883645      2.351364     -3.708278
  C     -10.040109      2.391351     -2.925437
  C      -9.985255      1.967639     -1.595224
  C      -8.785142      1.508616     -1.053951
  C      -5.426518      0.237153     -2.027050
  C      -4.236063     -0.234855     -1.477860
  C      -6.782417     -1.416580      3.197568
  C      -6.009295     -2.193163      4.268031
  C      -6.930938     -2.627772      5.421494
  C      -6.174022     -3.276374      6.589425
  C      -6.995788     -4.207714      7.441878
  C      -7.616563     -5.333073      6.876940
  C      -8.362854     -6.214602      7.652094
  C      -8.518718     -6.011452      9.035174
  C      -9.310875     -6.949067      9.857947
  C      -9.360873     -8.319521      9.545401
  C     -10.104115     -9.205945     10.323463
  C     -10.816397     -8.740317     11.431422
  C     -10.776453     -7.382835     11.754536
  C     -10.031604     -6.497957     10.977695
  C      -7.888830     -4.890835      9.602587
  C      -7.144275     -4.009286      8.820553
  C      -1.051617     -5.313274      6.946716
  C      -2.500886     -4.822438      6.848540
  C      -3.401375     -5.259891      8.032263
  C      -3.039994     -6.547838      8.794126
  C      -4.038657     -6.801645      9.895630
  C      -4.046396     -6.005662     11.050254
  C      -5.005213     -6.187813     12.042738
  C      -5.993566     -7.180481     11.922153
  C      -7.026746     -7.355266     12.965324
  C      -7.520168     -8.630220     13.289457
  C      -8.494087     -8.791187     14.273213
  C      -8.997797     -7.680771     14.954856
  C      -8.519659     -6.406278     14.641353
  C      -7.544943     -6.245873     13.657659
  C      -5.971846     -7.989590     10.774995
  C      -5.015805     -7.797265      9.779073
  H       0.261597     -3.198079      1.809944
  H      -0.107391     -1.732601      0.876893
  H      -0.585183     -3.319267      0.239750
  H      -1.673740     -1.860683      2.709773
  H      -3.877440     -2.010289      1.562633
  H      -3.098059     -2.670538      0.117679
  H      -1.847945     -0.581385     -0.242198
  H      -2.353255      0.045444      1.336822
  H      -4.578851      0.971231      1.677660
  H      -6.683315      1.821941      0.705207
  H      -6.781620      1.888477     -3.781276
  H      -8.913916      2.689223     -4.745668
  H     -10.978559      2.751652     -3.349366
  H     -10.884775      1.988350     -0.977546
  H      -8.758277      1.157586     -0.020459
  H      -5.661766      0.016652     -3.069772
  H      -3.545699     -0.807751     -2.102402
  H      -7.666826     -1.967517      2.847375
  H      -6.147208     -1.183570      2.331923
  H      -7.138639     -0.467646      3.622836
  H      -5.240464     -1.523752      4.682117
  H      -7.692225     -3.319091      5.028296
  H      -7.485620     -1.744718      5.774952
  H      -5.722330     -2.495596      7.220519
  H      -5.329501     -3.855154      6.167396
  H      -7.526547     -5.518953      5.803123
  H      -8.856227     -7.063683      7.176167
  H      -8.786597     -8.697760      8.697690
  H     -10.119338    -10.267145     10.069395
  H     -11.394442     -9.433032     12.045005
  H     -11.325166     -7.011428     12.621011
  H     -10.021837     -5.437029     11.231062
  H      -7.959532     -4.724553     10.678405
  H      -6.658955     -3.151236      9.291519
  H      -0.455678     -4.888895      6.127166
  H      -0.609916     -4.985476      7.898243
  H      -0.978699     -6.408751      6.902337
  H      -2.462378     -3.726922      6.875996
  H      -3.395428     -4.436219      8.763004
  H      -4.444038     -5.328462      7.687035
  H      -2.030442     -6.450548      9.222775
  H      -3.012221     -7.418043      8.120930
  H      -3.280688     -5.236189     11.179523
  H      -4.974484     -5.567995     12.940601
  H      -7.121283     -9.506585     12.775494
  H      -8.859871     -9.791377     14.511483
  H      -9.760028     -7.807481     15.725233
  H      -8.913461     -5.530960     15.161432
  H      -7.193174     -5.243757     13.404521
  H      -6.739272     -8.753176     10.643825
  H      -5.034886     -8.430174      8.887874
  N      -2.818728     -2.267826      4.948706
  N      -2.324661     -1.330218      5.566050
  H      -2.884611     -0.454219      5.510087
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047571242980
  N      -2.229461     -3.865885      2.500039
  C      -2.227904     -5.032476      1.619627
  C      -2.871715     -6.204323      2.338070
  N      -4.030696     -5.718425      3.129506
  C      -5.190823     -5.336686      2.282182
  C      -6.070568     -4.358835      3.042805
  N      -5.237590     -3.356835      3.717599
  Mo     -3.365004     -3.814718      4.111279
  N      -3.026311     -5.154956      5.516904
  C      -3.374488     -6.562970      5.322407
  C      -4.399043     -6.667869      4.207065
  H      -3.816133     -6.980247      6.239531
  H      -2.470381     -7.160241      5.106261
  H      -5.382308     -6.364612      4.590592
  H      -4.481182     -7.694358      3.812132
  H      -6.752806     -3.875631      2.325726
  H      -6.710530     -4.892651      3.768612
  H      -4.794768     -4.850577      1.381339
  H      -5.753826     -6.232275      1.969643
  H      -1.199795     -5.308480      1.333372
  H      -2.760806     -4.799836      0.679606
  H      -2.156681     -6.643451      3.046350
  H      -3.182813     -6.992243      1.632221
  C      -0.477349     -2.751982      1.118417
  C      -1.807496     -2.595424      1.861334
  C      -2.931064     -2.028754      0.975860
  C      -2.667468     -0.600060      0.473108
  C      -3.915647     -0.009470     -0.129308
  C      -4.804670      0.739217      0.653776
  C      -6.004110      1.215253      0.128493
  C      -6.360997      0.960411     -1.207019
  C      -7.639743      1.454486     -1.763122
  C      -7.730964      1.883107     -3.099073
  C      -8.938378      2.346464     -3.620770
  C     -10.081736      2.389545     -2.818952
  C     -10.006276      1.966349     -1.489639
  C      -8.798386      1.504787     -0.967697
  C      -5.460813      0.221662     -1.995169
  C      -4.263024     -0.253580     -1.465181
  C      -6.739580     -1.422614      3.183212
  C      -5.981348     -2.198012      4.264455
  C      -6.921478     -2.622153      5.408988
  C      -6.185827     -3.263580      6.593195
  C      -7.015626     -4.200197      7.431955
  C      -7.624298     -5.326754      6.856578
  C      -8.365432     -6.220586      7.622442
  C      -8.527594     -6.029966      9.006857
  C      -9.312810     -6.982452      9.819715
  C      -9.354078     -8.349674      9.491420
  C     -10.092817     -9.249792     10.258186
  C     -10.807742     -8.802327     11.371629
  C     -10.775376     -7.448117     11.710755
  C     -10.036324     -6.549319     10.944588
  C      -7.910636     -4.907622      9.584206
  C      -7.171248     -4.013348      8.811381
  C      -1.028756     -5.304470      6.966636
  C      -2.476193     -4.811545      6.850882
  C      -3.388692     -5.237758      8.029421
  C      -3.050254     -6.531769      8.791336
  C      -4.056175     -6.772925      9.888945
  C      -4.053342     -5.981542     11.047152
  C      -5.016464     -6.152880     12.037295
  C      -6.021292     -7.128523     11.910484
  C      -7.055829     -7.295437     12.953728
  C      -7.570312     -8.564219     13.269319
  C      -8.544743     -8.716550     14.254364
  C      -9.028003     -7.603312     14.945809
  C      -8.528096     -6.334740     14.641545
  C      -7.552914     -6.183334     13.656786
  C      -6.012165     -7.930757     10.758438
  C      -5.050346     -7.750493      9.765679
  H       0.276461     -3.226391      1.761556
  H      -0.100608     -1.762285      0.829165
  H      -0.590853     -3.349150      0.202616
  H      -1.642966     -1.881730      2.683155
  H      -3.861890     -2.026018      1.566062
  H      -3.104317     -2.689903      0.110972
  H      -1.854190     -0.604294     -0.268120
  H      -2.332464      0.024244      1.318076
  H      -4.545934      0.963159      1.692254
  H      -6.664436      1.818509      0.754192
  H      -6.838862      1.877695     -3.728007
  H      -8.984682      2.684217     -4.657605
  H     -11.026170      2.751971     -3.227734
  H     -10.895699      1.989051     -0.857398
  H      -8.755562      1.154379      0.065415
  H      -5.714628     -0.001006     -3.033103
  H      -3.585961     -0.831056     -2.100087
  H      -7.623560     -1.969828      2.826120
  H      -6.094666     -1.197240      2.322789
  H      -7.094405     -0.469715      3.600320
  H      -5.215112     -1.528911      4.684171
  H      -7.679338     -3.314293      5.010100
  H      -7.478550     -1.734504      5.746713
  H      -5.747603     -2.481253      7.231881
  H      -5.333341     -3.838469      6.187211
  H      -7.526996     -5.505231      5.781979
  H      -8.847102     -7.071216      7.137497
  H      -8.777597     -8.716019      8.639936
  H     -10.102289    -10.308197      9.991035
  H     -11.381606     -9.506294     11.976122
  H     -11.326053     -7.089231     12.581251
  H     -10.034344     -5.491212     11.210754
  H      -7.984399     -4.750034     10.661116
  H      -6.689298     -3.159348      9.293277
  H      -0.422506     -4.884910      6.152466
  H      -0.597619     -4.975059      7.922493
  H      -0.959924     -6.400304      6.926237
  H      -2.437927     -3.715564      6.869769
  H      -3.374695     -4.415005      8.761161
  H      -4.430679     -5.290974      7.678913
  H      -2.040953     -6.451187      9.223912
  H      -3.033736     -7.401525      8.116999
  H      -3.275750     -5.224818     11.181293
  H      -4.975977     -5.538350     12.938460
  H      -7.186869     -9.443365     12.748660
  H      -8.926112     -9.712352     14.487111
  H      -9.790501     -7.723291     15.717172
  H      -8.905469     -5.456981     15.169523
  H      -7.183915     -5.185311     13.411967
  H      -6.792812     -8.679980     10.621513
  H      -5.079104     -8.377727      8.870602
  N      -2.784497     -2.270939      4.926734
  N      -2.291633     -1.321795      5.527077
  H      -2.860911     -0.452285      5.468153
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047528448589
  N      -2.211639     -3.872634      2.485629
  C      -2.212695     -5.039651      1.605601
  C      -2.845925     -6.213891      2.329832
  N      -4.002576     -5.732359      3.127719
  C      -5.169298     -5.358396      2.286167
  C      -6.049670     -4.382601      3.048631
  N      -5.217940     -3.375010      3.717754
  Mo     -3.341416     -3.822339      4.101970
  N      -2.985220     -5.157285      5.508436
  C      -3.328623     -6.567499      5.319884
  C      -4.359704     -6.679910      4.211234
  H      -3.762408     -6.984646      6.240831
  H      -2.423410     -7.161336      5.099203
  H      -5.341840     -6.379250      4.600033
  H      -4.440450     -7.708284      3.820649
  H      -6.737948     -3.904226      2.333899
  H      -6.683611     -4.917534      3.779186
  H      -4.780171     -4.873480      1.381470
  H      -5.730123     -6.257514      1.979501
  H      -1.185748     -5.311625      1.311385
  H      -2.753779     -4.809981      0.669487
  H      -2.124255     -6.648182      3.034257
  H      -3.157228     -7.004430      1.626971
  C      -0.469282     -2.758489      1.089994
  C      -1.792631     -2.601999      1.844797
  C      -2.924039     -2.033192      0.970200
  C      -2.664701     -0.604154      0.466172
  C      -3.919576     -0.012637     -0.121114
  C      -4.799317      0.734936      0.673410
  C      -6.005129      1.211056      0.163202
  C      -6.378189      0.957324     -1.168085
  C      -7.663930      1.450774     -1.708161
  C      -7.772212      1.879531     -3.042816
  C      -8.986292      2.342728     -3.549161
  C     -10.119340      2.385831     -2.732885
  C     -10.026864      1.962704     -1.404696
  C      -8.812378      1.501207     -0.898153
  C      -5.487178      0.219979     -1.967824
  C      -4.282834     -0.255292     -1.452941
  C      -6.733764     -1.448399      3.196669
  C      -5.967111     -2.222801      4.272385
  C      -6.902232     -2.655002      5.419147
  C      -6.164992     -3.302346      6.599327
  C      -6.996687     -4.242126      7.433010
  C      -7.614508     -5.359229      6.848845
  C      -8.369820     -6.248618      7.606071
  C      -8.536673     -6.064180      8.990973
  C      -9.352790     -7.001477      9.791056
  C      -9.429273     -8.364566      9.452287
  C     -10.205172     -9.247849     10.201622
  C     -10.923037     -8.787589     11.308029
  C     -10.856025     -7.437426     11.657542
  C     -10.079497     -6.555515     10.908891
  C      -7.903370     -4.956073      9.578581
  C      -7.151392     -4.064789      8.814060
  C      -0.992429     -5.306406      6.967066
  C      -2.436941     -4.806539      6.840926
  C      -3.359460     -5.218025      8.017015
  C      -3.027245     -6.501345      8.798793
  C      -4.045471     -6.730776      9.887174
  C      -4.058263     -5.924645     11.035124
  C      -5.030390     -6.088276     12.017770
  C      -6.027667     -7.072263     11.894469
  C      -7.062666     -7.242374     12.936816
  C      -7.552693     -8.516077     13.272363
  C      -8.520846     -8.672844     14.262933
  C      -9.024558     -7.558953     14.938139
  C      -8.550377     -6.285562     14.612928
  C      -7.579391     -6.129951     13.624541
  C      -6.005325     -7.886550     10.750721
  C      -5.036012     -7.712233      9.764234
  H       0.290548     -3.233581      1.725997
  H      -0.095161     -1.768449      0.798377
  H      -0.590657     -3.354807      0.174287
  H      -1.620202     -1.889161      2.666056
  H      -3.849051     -2.030110      1.569521
  H      -3.106596     -2.693472      0.106372
  H      -1.859427     -0.607641     -0.283784
  H      -2.320360      0.018855      1.308358
  H      -4.528192      0.957788      1.708956
  H      -6.657751      1.813551      0.797586
  H      -6.887987      1.875097     -3.682790
  H      -9.045765      2.680660     -4.585146
  H     -11.068984      2.748269     -3.129637
  H     -10.908107      1.985596     -0.760991
  H      -8.756751      1.151290      0.134469
  H      -5.753389     -0.002071     -3.002755
  H      -3.613146     -0.831523     -2.096688
  H      -7.616024     -1.999080      2.840211
  H      -6.093147     -1.215213      2.335041
  H      -7.092397     -0.499326      3.618936
  H      -5.203847     -1.549332      4.690708
  H      -7.660900     -3.345835      5.018925
  H      -7.459118     -1.769758      5.763338
  H      -5.724745     -2.524594      7.242263
  H      -5.314302     -3.876329      6.189649
  H      -7.518425     -5.529971      5.772751
  H      -8.863773     -7.087230      7.111962
  H      -8.854026     -8.742499      8.604849
  H     -10.243097    -10.303212      9.925302
  H     -11.526340     -9.479025     11.898121
  H     -11.409365     -7.067442     12.521800
  H     -10.053082     -5.499514     11.181957
  H      -7.979837     -4.802699     10.656157
  H      -6.662176     -3.218879      9.303862
  H      -0.381162     -4.900342      6.149726
  H      -0.562537     -4.967644      7.920355
  H      -0.930165     -6.402941      6.940280
  H      -2.393058     -3.710601      6.851752
  H      -3.354765     -4.385849      8.738270
  H      -4.398139     -5.277637      7.656250
  H      -2.023480     -6.412556      9.242949
  H      -3.000839     -7.379645      8.135841
  H      -3.284984     -5.163137     11.167728
  H      -4.999543     -5.464627     12.913072
  H      -7.151565     -9.395698     12.766010
  H      -8.880127     -9.672623     14.513894
  H      -9.782265     -7.682331     15.713697
  H      -8.943027     -5.407569     15.128913
  H      -7.229367     -5.128797     13.365197
  H      -6.780868     -8.641492     10.615557
  H      -5.053469     -8.349543      8.875883
  N      -2.767284     -2.274702      4.913444
  N      -2.282089     -1.321504      5.513938
  H      -2.850202     -0.453209      5.441244
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047604976631
  N      -2.225286     -3.864675      2.497701
  C      -2.226083     -5.029364      1.614788
  C      -2.865509     -6.203334      2.333454
  N      -4.023750     -5.720796      3.128128
  C      -5.186482     -5.340442      2.284030
  C      -6.066068     -4.364900      3.047639
  N      -5.232863     -3.362344      3.721227
  Mo     -3.358776     -3.816743      4.110642
  N      -3.013316     -5.158467      5.513587
  C      -3.359461     -6.566784      5.318080
  C      -4.387643     -6.671562      4.205987
  H      -3.796358     -6.987019      6.236081
  H      -2.454976     -7.161637      5.096968
  H      -5.369840     -6.369235      4.593150
  H      -4.470486     -7.697761      3.810437
  H      -6.750827     -3.882102      2.332640
  H      -6.703436     -4.900272      3.774590
  H      -4.793466     -4.852212      1.382981
  H      -5.748195     -6.236846      1.971747
  H      -1.198926     -5.303472      1.323450
  H      -2.763255     -4.795280      0.677505
  H      -2.147626     -6.641095      3.039699
  H      -3.176083     -6.991477      1.627656
  C      -0.475984     -2.747808      1.114321
  C      -1.804494     -2.593113      1.860315
  C      -2.930327     -2.025651      0.978054
  C      -2.668817     -0.596432      0.475845
  C      -3.918948     -0.006880     -0.123492
  C      -4.806990      0.740425      0.662109
  C      -6.008398      1.214854      0.140099
  C      -6.368626      0.959584     -1.194467
  C      -7.649606      1.451429     -1.747101
  C      -7.745815      1.878576     -3.083189
  C      -8.955497      2.339823     -3.601492
  C     -10.096313      2.382450     -2.796076
  C     -10.015953      1.960775     -1.466590
  C      -8.805850      1.501193     -0.948126
  C      -5.469396      0.222359     -1.985051
  C      -4.269443     -0.251180     -1.458436
  C      -6.742437     -1.429669      3.200457
  C      -5.977282     -2.207449      4.275166
  C      -6.910666     -2.638663      5.422465
  C      -6.169623     -3.289420      6.598640
  C      -6.999830     -4.227444      7.435714
  C      -7.619000     -5.345623      6.855099
  C      -8.369411     -6.235594      7.616482
  C      -8.530554     -6.049765      9.001666
  C      -9.332026     -6.993779      9.808439
  C      -9.393557     -8.358747      9.474225
  C     -10.149993     -9.250107     10.233812
  C     -10.863033     -8.795874     11.345853
  C     -10.810881     -7.443957     11.690894
  C     -10.053830     -6.553948     10.931898
  C      -7.899748     -4.938063      9.585059
  C      -7.151856     -4.047001      8.816557
  C      -1.011583     -5.314649      6.958085
  C      -2.457463     -4.816283      6.845329
  C      -3.369754     -5.237047      8.026054
  C      -3.029368     -6.525193      8.796645
  C      -4.039027     -6.761896      9.891511
  C      -4.043995     -5.962181     11.043817
  C      -5.012773     -6.127516     12.029464
  C      -6.014803     -7.106111     11.904206
  C      -7.054295     -7.268072     12.943167
  C      -7.563081     -8.536757     13.268748
  C      -8.540941     -8.685194     14.250886
  C      -9.033926     -7.568041     14.928951
  C      -8.540160     -6.299611     14.614281
  C      -7.561026     -6.152076     13.632865
  C      -5.997596     -7.917169     10.758255
  C      -5.031087     -7.741882      9.769311
  H       0.279646     -3.222960      1.754986
  H      -0.100389     -1.757298      0.826200
  H      -0.590902     -3.343371      0.197514
  H      -1.638596     -1.880550      2.682989
  H      -3.859669     -2.024002      1.570570
  H      -3.105506     -2.686116      0.112944
  H      -1.856948     -0.599286     -0.266915
  H      -2.333112      0.027521      1.320798
  H      -4.545905      0.964310      1.700000
  H      -6.667815      1.817009      0.767769
  H      -6.855673      1.874072     -3.714911
  H      -9.005600      2.676383     -4.638481
  H     -11.042537      2.743295     -3.202148
  H     -10.903276      1.983286     -0.831393
  H      -8.759424      1.152008      0.085240
  H      -5.725746     -0.000601     -3.022277
  H      -3.593173     -0.827456     -2.095222
  H      -7.626487     -1.977833      2.844889
  H      -6.101905     -1.198350      2.338321
  H      -7.098145     -0.479692      3.623444
  H      -5.210859     -1.537870      4.693735
  H      -7.671404     -3.327355      5.023099
  H      -7.464990     -1.752965      5.769633
  H      -5.725834     -2.512191      7.239676
  H      -5.320703     -3.864865      6.184886
  H      -7.525339     -5.518618      5.779284
  H      -8.861530     -7.077631      7.126758
  H      -8.819896     -8.730637      8.623158
  H     -10.175370    -10.306902      9.961813
  H     -11.450902     -9.493215     11.944571
  H     -11.360019     -7.079856     12.560240
  H     -10.036841     -5.497118     11.202280
  H      -7.972102     -4.784693     10.662787
  H      -6.663009     -3.198915      9.302284
  H      -0.406566     -4.900797      6.139993
  H      -0.575602     -4.982681      7.910904
  H      -0.946833     -6.410854      6.922243
  H      -2.414395     -3.720498      6.862898
  H      -3.358910     -4.409706      8.752699
  H      -4.411229     -5.294936      7.674434
  H      -2.022115     -6.438137      9.232943
  H      -3.007355     -7.399181      8.127998
  H      -3.268774     -5.202737     11.176309
  H      -4.978665     -5.506200     12.926230
  H      -7.171866     -9.418763     12.758761
  H      -8.917219     -9.680947     14.491998
  H      -9.799155     -7.684948     15.698033
  H      -8.924868     -5.418978     15.131983
  H      -7.196606     -5.154373     13.380036
  H      -6.776364     -8.668517     10.622199
  H      -5.054097     -8.374999      8.878211
  N      -2.781015     -2.273477      4.928305
  N      -2.292611     -1.324021      5.531903
  H      -2.862178     -0.455253      5.469713
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047610505178
  N      -2.225705     -3.865525      2.496621
  C      -2.227279     -5.030112      1.613574
  C      -2.864761     -6.204616      2.333116
  N      -4.021969     -5.723028      3.129821
  C      -5.186374     -5.343298      2.287785
  C      -6.065292     -4.368727      3.053280
  N      -5.231712     -3.365843      3.725866
  Mo     -3.356456     -3.818665      4.111592
  N      -3.007129     -5.160417      5.513449
  C      -3.352976     -6.568855      5.318374
  C      -4.383406     -6.673955      4.208393
  H      -3.787508     -6.989633      6.237296
  H      -2.448637     -7.163094      5.095018
  H      -5.364897     -6.371920      4.597558
  H      -4.466712     -7.700183      3.813020
  H      -6.751730     -3.886098      2.339786
  H      -6.700935     -4.904922      3.781118
  H      -4.795257     -4.854457      1.386256
  H      -5.747980     -6.239991      1.976140
  H      -1.200438     -5.303539      1.320483
  H      -2.766164     -4.796261      0.677214
  H      -2.145395     -6.642087      3.038025
  H      -3.175971     -6.992812      1.627649
  C      -0.478219     -2.748174      1.111529
  C      -1.805793     -2.593681      1.859203
  C      -2.932530     -2.025640      0.978460
  C      -2.670989     -0.596454      0.476184
  C      -3.921357     -0.006513     -0.122271
  C      -4.807861      0.742310      0.663609
  C      -6.009345      1.217478      0.142428
  C      -6.371161      0.961463     -1.191557
  C      -7.652132      1.454292     -1.743343
  C      -7.749142      1.880647     -3.079624
  C      -8.958785      2.342968     -3.597054
  C     -10.098777      2.387475     -2.790565
  C     -10.017617      1.966602     -1.460878
  C      -8.807543      1.505954     -0.943280
  C      -5.473496      0.222621     -1.982428
  C      -4.273486     -0.251665     -1.456640
  C      -6.742032     -1.433302      3.207248
  C      -5.976328     -2.211744      4.281091
  C      -6.909534     -2.644192      5.428093
  C      -6.168840     -3.295608      6.604196
  C      -6.999557     -4.234461      7.439979
  C      -7.617525     -5.352701      6.858175
  C      -8.368303     -6.243440      7.618288
  C      -8.531657     -6.057998      9.003253
  C      -9.332983     -7.003148      9.808812
  C      -9.389042     -8.368865      9.476654
  C     -10.144974     -9.261451     10.235352
  C     -10.863051     -8.807672     11.344328
  C     -10.816393     -7.454997     11.687257
  C     -10.059735     -6.563811     10.929293
  C      -7.902447     -4.946060      9.587837
  C      -7.153578     -4.054598      8.820708
  C      -1.003633     -5.318682      6.955320
  C      -2.448838     -4.818157      6.844046
  C      -3.360443     -5.237072      8.025899
  C      -3.022193     -6.525988      8.796073
  C      -4.033269     -6.760725      9.889999
  C      -4.037046     -5.961597     11.042693
  C      -5.008481     -6.123292     12.026293
  C      -6.014584     -7.097315     11.898373
  C      -7.057986     -7.253835     12.934185
  C      -7.575086     -8.519655     13.257755
  C      -8.557177     -8.662651     14.236434
  C      -9.045983     -7.542860     14.913189
  C      -8.544027     -6.277198     14.600418
  C      -7.560795     -6.135063     13.622302
  C      -5.998159     -7.908416     10.752426
  C      -5.028846     -7.736865      9.765605
  H       0.278142     -3.223665      1.751065
  H      -0.102906     -1.757564      0.823380
  H      -0.594306     -3.343338      0.194624
  H      -1.638855     -1.881488      2.681969
  H      -3.861148     -2.023735      1.572106
  H      -3.108979     -2.685843      0.113417
  H      -1.859597     -0.599504     -0.267094
  H      -2.334553      0.027377      1.320925
  H      -4.545450      0.966863      1.701018
  H      -6.667513      1.820852      0.770242
  H      -6.859621      1.874693     -3.712214
  H      -9.009491      2.678909     -4.634218
  H     -11.044970      2.749172     -3.195944
  H     -10.904287      1.990603     -0.824827
  H      -8.760535      1.157463      0.090300
  H      -5.731095     -0.000863     -3.019232
  H      -3.598384     -0.829057     -2.093660
  H      -7.625991     -1.981466      2.851460
  H      -6.101855     -1.201001      2.345125
  H      -7.097983     -0.483813      3.631142
  H      -5.210112     -1.542221      4.700107
  H      -7.670106     -3.332730      5.028202
  H      -7.464103     -1.758842      5.775749
  H      -5.725939     -2.518638      7.246134
  H      -5.319235     -3.870260      6.190691
  H      -7.522366     -5.525388      5.782437
  H      -8.859002     -7.085740      7.127614
  H      -8.811373     -8.740335      8.628114
  H     -10.166086    -10.318772      9.965026
  H     -11.450668     -9.505924     11.942257
  H     -11.369205     -7.091314     12.554409
  H     -10.046825     -5.506553     11.198148
  H      -7.975792     -4.793559     10.665641
  H      -6.665587     -3.206640      9.307474
  H      -0.398991     -4.906384      6.136174
  H      -0.565948     -4.986703      7.907338
  H      -0.940602     -6.415017      6.920228
  H      -2.404184     -3.722420      6.860850
  H      -3.347148     -4.409755      8.752536
  H      -4.402362     -5.292847      7.675362
  H      -2.015050     -6.440728      9.232978
  H      -3.001374     -7.399849      8.127210
  H      -3.258997     -5.205371     11.176973
  H      -4.973664     -5.502392     12.923313
  H      -7.187396     -9.403765     12.748739
  H      -8.940387     -9.656190     14.475633
  H      -9.814570     -7.655554     15.679553
  H      -8.925441     -5.394480     15.117024
  H      -7.189860     -5.139383     13.370943
  H      -6.779723     -8.656545     10.614514
  H      -5.052657     -8.369493      8.874186
  N      -2.779783     -2.274454      4.928045
  N      -2.293588     -1.322748      5.529851
  H      -2.867207     -0.456486      5.469382
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047614967717
  N      -2.222908     -3.864380      2.495922
  C      -2.226497     -5.028452      1.612259
  C      -2.863668     -6.203008      2.331951
  N      -4.019393     -5.721191      3.130611
  C      -5.184713     -5.339777      2.290616
  C      -6.061767     -4.365361      3.058426
  N      -5.226595     -3.363812      3.731054
  Mo     -3.350883     -3.818002      4.112969
  N      -3.000685     -5.160911      5.513232
  C      -3.347459     -6.569036      5.317387
  C      -4.379921     -6.672525      4.209142
  H      -3.780325     -6.990685      6.236696
  H      -2.443772     -7.163351      5.091591
  H      -5.360465     -6.369850      4.600151
  H      -4.464804     -7.698436      3.813274
  H      -6.748924     -3.881354      2.346558
  H      -6.696792     -4.901968      3.786489
  H      -4.794512     -4.850330      1.389011
  H      -5.747472     -6.235716      1.978851
  H      -1.200280     -5.302276      1.317354
  H      -2.766727     -4.793732      0.676873
  H      -2.143537     -6.641465      3.035458
  H      -3.176368     -6.990501      1.626344
  C      -0.477553     -2.746145      1.108826
  C      -1.804281     -2.592364      1.858149
  C      -2.932460     -2.025157      0.978693
  C      -2.672867     -0.595650      0.476348
  C      -3.924202     -0.007458     -0.121821
  C      -4.810598      0.741863      0.663710
  C      -6.012856      1.215425      0.142822
  C      -6.375557      0.957234     -1.190497
  C      -7.657251      1.448434     -1.742049
  C      -7.755510      1.872776     -3.078885
  C      -8.965817      2.333546     -3.596128
  C     -10.105260      2.378484     -2.788898
  C     -10.022863      1.959608     -1.458651
  C      -8.812122      1.500511     -0.941240
  C      -5.478031      0.217845     -1.981023
  C      -4.277275     -0.254840     -1.455537
  C      -6.734415     -1.428709      3.215036
  C      -5.969814     -2.209655      4.287892
  C      -6.903713     -2.642258      5.434264
  C      -6.164286     -3.296554      6.609651
  C      -6.997116     -4.234615      7.444331
  C      -7.616745     -5.351423      6.861515
  C      -8.369648     -6.241216      7.620643
  C      -8.533897     -6.055968      9.005479
  C      -9.337216     -7.000269      9.809879
  C      -9.391726     -8.366371      9.479188
  C     -10.150183     -9.258214     10.236303
  C     -10.872548     -8.803140     11.341938
  C     -10.827338     -7.450013     11.683384
  C     -10.067938     -6.559650     10.927246
  C      -7.903374     -4.945396      9.591127
  C      -7.151909     -4.055188      8.825062
  C      -0.997512     -5.322110      6.955316
  C      -2.442003     -4.819650      6.843856
  C      -3.354436     -5.237899      8.025272
  C      -3.018602     -6.528016      8.794541
  C      -4.031845     -6.762273      9.886606
  C      -4.034673     -5.965737     11.041065
  C      -5.007737     -6.126884     12.023134
  C      -6.016471     -7.097708     11.891830
  C      -7.061132     -7.253657     12.926475
  C      -7.581175     -8.518806     13.247986
  C      -8.563377     -8.661114     14.226604
  C      -9.049483     -7.541337     14.905323
  C      -8.544907     -6.276293     14.594367
  C      -7.561444     -6.134816     13.616351
  C      -6.001157     -7.906258     10.744012
  C      -5.030182     -7.735182      9.758696
  H       0.279903     -3.221125      1.747437
  H      -0.103205     -1.755342      0.820120
  H      -0.594464     -3.341477      0.192145
  H      -1.636806     -1.880091      2.680714
  H      -3.860493     -2.024252      1.573255
  H      -3.109148     -2.685375      0.113714
  H      -1.861647     -0.597693     -0.267122
  H      -2.337041      0.028688      1.320947
  H      -4.547455      0.968145      1.700554
  H      -6.670907      1.819295      0.770277
  H      -6.866447      1.866475     -3.712120
  H      -9.017480      2.667926     -4.633755
  H     -11.051977      2.738965     -3.194123
  H     -10.909084      1.983954     -0.821997
  H      -8.764196      1.153573      0.092824
  H      -5.736314     -0.007297     -3.017298
  H      -3.602284     -0.832663     -2.092284
  H      -7.618962     -1.975283      2.858259
  H      -6.093824     -1.195860      2.353352
  H      -7.089351     -0.479421      3.640258
  H      -5.202911     -1.541621      4.707985
  H      -7.665609     -3.328804      5.033487
  H      -7.456627     -1.756313      5.783078
  H      -5.720225     -2.521086      7.252603
  H      -5.315564     -3.872084      6.195731
  H      -7.521088     -5.523917      5.785786
  H      -8.861201     -7.082606      7.129200
  H      -8.811220     -8.738717      8.632940
  H     -10.170253    -10.315842      9.967106
  H     -11.462499     -9.500737     11.938352
  H     -11.383340     -7.085322     12.548050
  H     -10.056158     -5.502054     11.194844
  H      -7.977271     -4.793413     10.669006
  H      -6.662665     -3.208463      9.312711
  H      -0.392117     -4.910481      6.136378
  H      -0.559617     -4.990923      7.907506
  H      -0.935951     -6.418531      6.920039
  H      -2.395997     -3.723957      6.860884
  H      -3.340042     -4.411195      8.752588
  H      -4.396318     -5.291746      7.674341
  H      -2.012020     -6.444286      9.233029
  H      -2.997812     -7.401254      8.124880
  H      -3.254152     -5.212587     11.178289
  H      -4.971796     -5.508572     12.921893
  H      -7.195463     -9.403027     12.737647
  H      -8.949050     -9.654113     14.464051
  H      -9.818215     -7.653556     15.671611
  H      -8.924165     -5.393557     15.112523
  H      -7.188049     -5.139589     13.366826
  H      -6.784312     -8.652334     10.603799
  H      -5.054330     -8.366082      8.866056
  N      -2.773979     -2.273916      4.929199
  N      -2.289686     -1.319963      5.528978
  H      -2.868301     -0.456766      5.472234
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047620836628
  N      -2.221279     -3.862695      2.494173
  C      -2.227930     -5.025948      1.609526
  C      -2.862373     -6.201320      2.330266
  N      -4.015344     -5.720617      3.133454
  C      -5.183748     -5.338264      2.298257
  C      -6.058119     -4.365226      3.070770
  N      -5.220908     -3.364709      3.742487
  Mo     -3.343281     -3.818243      4.115787
  N      -2.987172     -5.162388      5.512825
  C      -3.333989     -6.570501      5.316332
  C      -4.371588     -6.672746      4.212773
  H      -3.761692     -6.994303      6.237027
  H      -2.431011     -7.163654      5.084742
  H      -5.350238     -6.369937      4.608371
  H      -4.458668     -7.698356      3.816561
  H      -6.747922     -3.879881      2.362389
  H      -6.690631     -4.903240      3.799978
  H      -4.796889     -4.847446      1.395963
  H      -5.747538     -6.233806      1.987164
  H      -1.202776     -5.299289      1.310478
  H      -2.771657     -4.790526      0.676326
  H      -2.139612     -6.640363      3.030674
  H      -3.177202     -6.988162      1.624853
  C      -0.479441     -2.742878      1.104105
  C      -1.804640     -2.590135      1.856326
  C      -2.934880     -2.023154      0.979251
  C      -2.677154     -0.593259      0.477073
  C      -3.929169     -0.006896     -0.121480
  C      -4.814456      0.745420      0.662416
  C      -6.017052      1.217754      0.141128
  C      -6.381150      0.955267     -1.190957
  C      -7.662977      1.445415     -1.743111
  C      -7.762071      1.865176     -3.081343
  C      -8.972450      2.325049     -3.599193
  C     -10.111186      2.373674     -2.791190
  C     -10.027962      1.959395     -1.459549
  C      -8.817137      1.501194     -0.941535
  C      -5.484767      0.212729     -1.979855
  C      -4.283720     -0.258708     -1.453995
  C      -6.726766     -1.426527      3.232397
  C      -5.963116     -2.211716      4.302895
  C      -6.897788     -2.646378      5.447806
  C      -6.160219     -3.307636      6.620494
  C      -6.997492     -4.244091      7.452641
  C      -7.621902     -5.356766      6.867030
  C      -8.380024     -6.244291      7.623662
  C      -8.544566     -6.060874      9.008605
  C      -9.351598     -7.003958      9.810418
  C      -9.407834     -8.369578      9.478342
  C     -10.170303     -9.260558     10.232568
  C     -10.894848     -8.804893     11.336480
  C     -10.847393     -7.452186     11.679506
  C     -10.084002     -6.562714     10.926366
  C      -7.909726     -4.954423      9.597154
  C      -7.153029     -4.066506      8.833562
  C      -0.982198     -5.328497      6.952341
  C      -2.425388     -4.822131      6.842373
  C      -3.337595     -5.237807      8.024951
  C      -3.003472     -6.527747      8.795474
  C      -4.020432     -6.760900      9.884343
  C      -4.022144     -5.968164     11.041352
  C      -4.998848     -6.127360     12.020129
  C      -6.012434     -7.092209     11.882702
  C      -7.061070     -7.244997     12.913819
  C      -7.589075     -8.507880     13.231272
  C      -8.573819     -8.646803     14.207734
  C      -9.054719     -7.525919     14.888322
  C      -8.542750     -6.263009     14.580978
  C      -7.556692     -6.124845     13.605027
  C      -5.998187     -7.897346     10.732392
  C      -5.023549     -7.728107      9.750338
  H       0.279738     -3.217549      1.740899
  H      -0.106393     -1.751744      0.814879
  H      -0.597983     -3.338058      0.187536
  H      -1.635879     -1.878205      2.678907
  H      -3.861923     -2.023236      1.575368
  H      -3.112556     -2.682990      0.114192
  H      -1.865690     -0.594233     -0.266138
  H      -2.342429      0.031604      1.321698
  H      -4.550055      0.975229      1.698154
  H      -6.674120      1.824154      0.767166
  H      -6.873554      1.856055     -3.715313
  H      -9.024710      2.655841     -4.637941
  H     -11.057974      2.733453     -3.196875
  H     -10.913608      1.986653     -0.822210
  H      -8.768724      1.157922      0.093730
  H      -5.744168     -0.015744     -3.015120
  H      -3.609567     -0.838864     -2.089512
  H      -7.611680     -1.971063      2.873434
  H      -6.085783     -1.191187      2.371684
  H      -7.081087     -0.478382      3.660712
  H      -5.195906     -1.545547      4.725293
  H      -7.662143     -3.328884      5.044807
  H      -7.447631     -1.759950      5.800298
  H      -5.712797     -2.536051      7.265802
  H      -5.314047     -3.885081      6.204530
  H      -7.525808     -5.528010      5.791113
  H      -8.874375     -7.082919      7.130208
  H      -8.826325     -8.742291      8.632881
  H     -10.192045    -10.317861      9.962223
  H     -11.488323     -9.501795     11.930222
  H     -11.404732     -7.087010     12.543121
  H     -10.070205     -5.505413     11.195208
  H      -7.984007     -4.804416     10.675333
  H      -6.659961     -3.223326      9.323508
  H      -0.376818     -4.919847      6.131893
  H      -0.542064     -4.997100      7.903417
  H      -0.923713     -6.425135      6.918700
  H      -2.376354     -3.726520      6.858698
  H      -3.322164     -4.410531      8.751604
  H      -4.379533     -5.290772      7.674187
  H      -1.998253     -6.443673      9.236956
  H      -2.980707     -7.401256      8.126281
  H      -3.237611     -5.220078     11.183346
  H      -4.961933     -5.512455     12.921177
  H      -7.207544     -9.393138     12.719578
  H      -8.966089     -9.638027     14.441714
  H      -9.825470     -7.635643     15.652943
  H      -8.917942     -5.379318     15.100459
  H      -7.177177     -5.131151     13.358636
  H      -6.784762     -8.639004     10.587707
  H      -5.048172     -8.356063      8.855618
  N      -2.769066     -2.273076      4.931094
  N      -2.291521     -1.313023      5.526544
  H      -2.882061     -0.457553      5.476113
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047624506357
  N      -2.222077     -3.861182      2.493871
  C      -2.228540     -5.024423      1.609255
  C      -2.862726     -6.199882      2.330032
  N      -4.015729     -5.719522      3.133322
  C      -5.184451     -5.337491      2.298505
  C      -6.058846     -4.364805      3.071442
  N      -5.221772     -3.364034      3.742887
  Mo     -3.343835     -3.816963      4.115749
  N      -2.987938     -5.160882      5.512731
  C      -3.333581     -6.569271      5.315915
  C      -4.371438     -6.671867      4.212633
  H      -3.760481     -6.993861      6.236614
  H      -2.430168     -7.161516      5.083733
  H      -5.350075     -6.369370      4.608493
  H      -4.458330     -7.697482      3.816393
  H      -6.749047     -3.879574      2.363378
  H      -6.691006     -4.903025      3.800823
  H      -4.798064     -4.846398      1.396170
  H      -5.748013     -6.233184      1.987463
  H      -1.203351     -5.297578      1.310133
  H      -2.772330     -4.789150      0.676062
  H      -2.139762     -6.638647      3.030394
  H      -3.177271     -6.986892      1.624677
  C      -0.479713     -2.740992      1.105015
  C      -1.805550     -2.588533      1.856200
  C      -2.935268     -2.021862      0.978202
  C      -2.677615     -0.591687      0.476806
  C      -3.928864     -0.005792     -0.123810
  C      -4.814685      0.748014      0.658025
  C      -6.016449      1.220224      0.134702
  C      -6.379134      0.956123     -1.197448
  C      -7.660005      1.446275     -1.751791
  C      -7.757317      1.863997     -3.090798
  C      -8.966765      2.323952     -3.610723
  C     -10.106354      2.374718     -2.804058
  C     -10.024901      1.962494     -1.471660
  C      -8.815006      1.504199     -0.951585
  C      -5.482228      0.211995     -1.984275
  C      -4.282030     -0.259320     -1.456386
  C      -6.728249     -1.426405      3.232638
  C      -5.964469     -2.211420      4.303201
  C      -6.898880     -2.646616      5.448035
  C      -6.160403     -3.307414      6.620404
  C      -6.997613     -4.242419      7.454154
  C      -7.621583     -5.356407      6.870632
  C      -8.380195     -6.242201      7.628855
  C      -8.545455     -6.055566      9.013265
  C      -9.353061     -6.996823      9.816734
  C      -9.409377     -8.363073      9.487362
  C     -10.172385     -9.252362     10.243070
  C     -10.897472     -8.794242     11.345585
  C     -10.849952     -7.440855     11.685878
  C     -10.085847     -6.553101     10.931433
  C      -7.911210     -4.947654      9.599705
  C      -7.154064     -4.061548      8.834511
  C      -0.984167     -5.325703      6.953904
  C      -2.427629     -4.820359      6.842860
  C      -3.340451     -5.237107      8.024673
  C      -3.005056     -6.526672      8.795399
  C      -4.022428     -6.761843      9.883483
  C      -4.023057     -5.972737     11.042935
  C      -4.998735     -6.135175     12.022249
  C      -6.012337     -7.099699     11.882800
  C      -7.058687     -7.257119     12.915599
  C      -7.584841     -8.521621     13.229591
  C      -8.566755     -8.665085     14.208229
  C      -9.046796     -7.547189     14.894338
  C      -8.536839     -6.282674     14.590317
  C      -7.553526     -6.139976     13.612236
  C      -5.999756     -7.900552     10.729490
  C      -5.026102     -7.728142      9.746990
  H       0.279097     -3.215364      1.742457
  H      -0.106688     -1.749820      0.815900
  H      -0.597448     -3.336391      0.188493
  H      -1.637640     -1.876505      2.678865
  H      -3.862917     -2.022598      1.573387
  H      -3.111744     -2.681425      0.112713
  H      -1.864863     -0.592073     -0.265009
  H      -2.344708      0.033165      1.322145
  H      -4.551320      0.979177      1.693715
  H      -6.673920      1.827816      0.759158
  H      -6.868118      1.853214     -3.723772
  H      -9.017624      2.653126     -4.650058
  H     -11.052417      2.734563     -3.211360
  H     -10.911216      1.991441     -0.835332
  H      -8.767992      1.162552      0.084282
  H      -5.740572     -0.017788     -3.019514
  H      -3.607438     -0.840692     -2.090327
  H      -7.612633     -1.971426      2.873120
  H      -6.087091     -1.190373      2.372245
  H      -7.083444     -0.478645      3.661108
  H      -5.197764     -1.544927      4.725943
  H      -7.662958     -3.329577      5.045270
  H      -7.449034     -1.760453      5.800732
  H      -5.712117     -2.535427      7.264664
  H      -5.314866     -3.885438      6.204124
  H      -7.524868     -5.530064      5.795141
  H      -8.874521     -7.081836      7.137140
  H      -8.827492     -8.737497      8.642952
  H     -10.194018    -10.310246      9.975032
  H     -11.491465     -9.489782     11.940399
  H     -11.408012     -7.073730     12.548220
  H     -10.071876     -5.495231     11.198001
  H      -7.987038     -4.794725     10.677329
  H      -6.661639     -3.216940      9.322634
  H      -0.378536     -4.916921      6.133700
  H      -0.544908     -4.993626      7.905144
  H      -0.924781     -6.422307      6.920728
  H      -2.379223     -3.724700      6.859265
  H      -3.326943     -4.409902      8.751438
  H      -4.381935     -5.291669      7.672904
  H      -2.000436     -6.440895      9.237831
  H      -2.980087     -7.399989      8.126034
  H      -3.238101     -5.225425     11.186642
  H      -4.960679     -5.523527     12.925458
  H      -7.203896     -9.404604     12.713523
  H      -8.957374     -9.657572     14.439656
  H      -9.815251     -7.660508     15.660738
  H      -8.911463     -5.401246     15.114045
  H      -7.175644     -5.145028     13.368457
  H      -6.786439     -8.641797     10.583353
  H      -5.051558     -8.353192      8.850257
  N      -2.772426     -2.270938      4.931109
  N      -2.298728     -1.307709      5.524480
  H      -2.895289     -0.456235      5.476995
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047626296142
  N      -2.216946     -3.861327      2.493269
  C      -2.223623     -5.024159      1.608153
  C      -2.858078     -6.199723      2.328459
  N      -4.011200     -5.719413      3.131576
  C      -5.179540     -5.336710      2.296608
  C      -6.053825     -4.363997      3.069659
  N      -5.216583     -3.363775      3.741651
  Mo     -3.338818     -3.817513      4.115047
  N      -2.984581     -5.162048      5.511628
  C      -3.330056     -6.570389      5.314019
  C      -4.367461     -6.672327      4.210219
  H      -3.757248     -6.995506      6.234336
  H      -2.426513     -7.162446      5.081898
  H      -5.346210     -6.369917      4.605881
  H      -4.454382     -7.697690      3.813355
  H      -6.743565     -3.878265      2.361494
  H      -6.686489     -4.902164      3.798643
  H      -4.792774     -4.845245      1.394636
  H      -5.743187     -6.232125      1.984997
  H      -1.198500     -5.297382      1.308878
  H      -2.767363     -4.788344      0.675071
  H      -2.135283     -6.638628      3.028918
  H      -3.172460     -6.986596      1.622895
  C      -0.476324     -2.739187      1.103732
  C      -1.801968     -2.588247      1.855611
  C      -2.932990     -2.022646      0.978616
  C      -2.678226     -0.591368      0.479001
  C      -3.930882     -0.006800     -0.119974
  C      -4.816953      0.745287      0.663228
  C      -6.019962      1.216030      0.141471
  C      -6.383739      0.952136     -1.190431
  C      -7.665950      1.440693     -1.743048
  C      -7.765540      1.858513     -3.081858
  C      -8.976259      2.316933     -3.600169
  C     -10.114878      2.366056     -2.792034
  C     -10.031172      1.953706     -1.459808
  C      -8.820018      1.496919     -0.941371
  C      -5.486603      0.209722     -1.978627
  C      -4.285150     -0.260156     -1.452299
  C      -6.721075     -1.424506      3.231419
  C      -5.959006     -2.211075      4.302075
  C      -6.894488     -2.646772      5.445812
  C      -6.156597     -3.309822      6.617273
  C      -6.995317     -4.243436      7.450991
  C      -7.620865     -5.356420      6.867328
  C      -8.381398     -6.240758      7.625372
  C      -8.546679     -6.053735      9.009745
  C      -9.356376     -6.993506      9.813134
  C      -9.417497     -8.359177      9.482112
  C     -10.181915     -9.247051     10.238023
  C     -10.903621     -8.788099     11.342404
  C     -10.851492     -7.435323     11.684301
  C     -10.085974     -6.548944     10.929617
  C      -7.910578     -4.946885      9.596326
  C      -7.151938     -4.062019      8.831216
  C      -0.982282     -5.328165      6.954606
  C      -2.425397     -4.822030      6.842435
  C      -3.339583     -5.238159      8.023445
  C      -3.004774     -6.526993      8.795640
  C      -4.022872     -6.761322      9.883168
  C      -4.022830     -5.972794     11.042986
  C      -4.999228     -6.134193     12.021794
  C      -6.014142     -7.097182     11.881405
  C      -7.061013     -7.253897     12.913800
  C      -7.588902     -8.518010     13.226391
  C      -8.571676     -8.661094     14.204246
  C      -9.050850     -7.543144     14.890872
  C      -8.539061     -6.279017     14.588276
  C      -7.554899     -6.136722     13.611006
  C      -6.002385     -7.897263     10.727584
  C      -5.028107     -7.725835      9.745568
  H       0.283210     -3.213032      1.740686
  H      -0.104312     -1.747613      0.814702
  H      -0.593979     -3.334471      0.187135
  H      -1.634432     -1.876242      2.678375
  H      -3.860360     -2.025791      1.574249
  H      -3.108703     -2.681478      0.112422
  H      -1.865921     -0.589282     -0.263310
  H      -2.346010      0.032860      1.325071
  H      -4.552802      0.976260      1.698756
  H      -6.677641      1.822277      0.767008
  H      -6.877139      1.849010     -3.715963
  H      -9.028894      2.646189     -4.639391
  H     -11.061938      2.724696     -3.198067
  H     -10.916705      1.981355     -0.822350
  H      -8.771189      1.155090      0.094345
  H      -5.745803     -0.019957     -3.013674
  H      -3.610477     -0.840338     -2.087241
  H      -7.605216     -1.968732      2.870164
  H      -6.078662     -1.187888      2.372103
  H      -7.076426     -0.477076      3.660497
  H      -5.192289     -1.545498      4.726203
  H      -7.658865     -3.328703      5.041901
  H      -7.444078     -1.760695      5.799589
  H      -5.706223     -2.539097      7.261618
  H      -5.312603     -3.889351      6.199925
  H      -7.524102     -5.530192      5.791860
  H      -8.877523     -7.079301      7.133678
  H      -8.837967     -8.734198      8.636399
  H     -10.207000    -10.304584      9.968888
  H     -11.498512     -9.482568     11.937561
  H     -11.407216     -7.067618     12.547925
  H     -10.068301     -5.491431     11.197330
  H      -7.986844     -4.793573     10.673818
  H      -6.658397     -3.217962      9.319148
  H      -0.375886     -4.919968      6.134667
  H      -0.543451     -4.995961      7.906003
  H      -0.923339     -6.424801      6.921857
  H      -2.376155     -3.726402      6.858874
  H      -3.327238     -4.410454      8.749659
  H      -4.380610     -5.293323      7.670483
  H      -2.000635     -6.440541      9.238977
  H      -2.978989     -7.400905      8.127065
  H      -3.237183     -5.226271     11.186982
  H      -4.961015     -5.522737     12.925124
  H      -7.208749     -9.400977     12.709703
  H      -8.963398     -9.653361     14.434805
  H      -9.819874     -7.656144     15.656739
  H      -8.913044     -5.397532     15.112359
  H      -7.175850     -5.142036     13.368000
  H      -6.790571     -8.636699     10.580510
  H      -5.054592     -8.349818      8.848122
  N      -2.768625     -2.271677      4.931501
  N      -2.296773     -1.306926      5.523837
  H      -2.896744     -0.457740      5.478878
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047627766377
  N      -2.218480     -3.861425      2.492691
  C      -2.224175     -5.024124      1.607402
  C      -2.857706     -6.200271      2.327601
  N      -4.011179     -5.720984      3.130840
  C      -5.179884     -5.339423      2.295903
  C      -6.055034     -4.367544      3.068966
  N      -5.218701     -3.366443      3.740804
  Mo     -3.340487     -3.818582      4.114422
  N      -2.984987     -5.162813      5.510834
  C      -3.329373     -6.571454      5.313368
  C      -4.366544     -6.674347      4.209416
  H      -3.756444     -6.996670      6.233714
  H      -2.425355     -7.162899      5.081573
  H      -5.345660     -6.373006      4.605004
  H      -4.452378     -7.699752      3.812431
  H      -6.745316     -3.882583      2.360790
  H      -6.687075     -4.906253      3.798090
  H      -4.793634     -4.847608      1.393898
  H      -5.742708     -6.235379      1.984363
  H      -1.198784     -5.296541      1.308291
  H      -2.767932     -4.788594      0.674263
  H      -2.134547     -6.638684      3.028008
  H      -3.171519     -6.987327      1.621997
  C      -0.477297     -2.738620      1.104612
  C      -1.803403     -2.587988      1.855735
  C      -2.933764     -2.021955      0.978210
  C      -2.678127     -0.590544      0.479377
  C      -3.930066     -0.005017     -0.120115
  C      -4.815731      0.747998      0.662624
  C      -6.018131      1.219737      0.140348
  C      -6.381676      0.955935     -1.191632
  C      -7.663296      1.445514     -1.744744
  C      -7.762069      1.863192     -3.083654
  C      -8.972230      2.322569     -3.602439
  C     -10.111081      2.372780     -2.794689
  C     -10.028192      1.960545     -1.462385
  C      -8.817595      1.502815     -0.943465
  C      -5.484887      0.212633     -1.979398
  C      -4.284048     -0.258213     -1.452554
  C      -6.725346     -1.428896      3.230613
  C      -5.962426     -2.214538      4.301296
  C      -6.897543     -2.651255      5.445026
  C      -6.158959     -3.312860      6.616847
  C      -6.996936     -4.246585      7.451173
  C      -7.620247     -5.361190      6.868267
  C      -8.380307     -6.245626      7.626642
  C      -8.547323     -6.057120      9.010644
  C      -9.356659     -6.997063      9.814403
  C      -9.417121     -8.362948      9.483942
  C     -10.181110     -9.250905     10.240149
  C     -10.903042     -8.791947     11.344372
  C     -10.851623     -7.439017     11.685758
  C     -10.086589     -6.552517     10.930719
  C      -7.913160     -4.948717      9.596476
  C      -7.155074     -4.063675      8.831013
  C      -0.982728     -5.328313      6.953927
  C      -2.425904     -4.822336      6.841611
  C      -3.340147     -5.238159      8.022657
  C      -3.004931     -6.526371      8.795629
  C      -4.022371     -6.760149      9.883811
  C      -4.021668     -5.971006     11.043222
  C      -4.997650     -6.131679     12.022555
  C      -6.012747     -7.094634     11.883153
  C      -7.059180     -7.250814     12.916060
  C      -7.587040     -8.514806     13.229171
  C      -8.569749     -8.657547     14.207181
  C      -9.048764     -7.539345     14.893492
  C      -8.536821     -6.275352     14.590509
  C      -7.552771     -6.133424     13.613096
  C      -6.001705     -7.895186     10.729672
  C      -5.027922     -7.724433      9.747091
  H       0.281805     -3.212711      1.741900
  H      -0.105082     -1.746952      0.816146
  H      -0.594401     -3.333587      0.187728
  H      -1.636329     -1.876275      2.678861
  H      -3.861512     -2.025085      1.573250
  H      -3.109066     -2.680422      0.111643
  H      -1.865362     -0.588509     -0.262436
  H      -2.346124      0.033114      1.325949
  H      -4.551776      0.978869      1.698230
  H      -6.675517      1.826634      0.765563
  H      -6.873459      1.852813     -3.717455
  H      -9.024233      2.651722     -4.641720
  H     -11.057702      2.732166     -3.201098
  H     -10.913935      1.989010     -0.825246
  H      -8.769382      1.161049      0.092297
  H      -5.743897     -0.016978     -3.014508
  H      -3.609654     -0.839083     -2.087165
  H      -7.608799     -1.974182      2.869262
  H      -6.083160     -1.191543      2.371360
  H      -7.081878     -0.481911      3.659668
  H      -5.196526     -1.548031      4.725446
  H      -7.660682     -3.334605      5.041178
  H      -7.448701     -1.766023      5.798441
  H      -5.708937     -2.541396      7.260556
  H      -5.314719     -3.892109      6.199651
  H      -7.522009     -5.536100      5.793117
  H      -8.874874     -7.085395      7.135508
  H      -8.837213     -8.738022      8.638523
  H     -10.205637    -10.308564      9.971429
  H     -11.497485     -9.486496     11.939880
  H     -11.407624     -7.071310     12.549202
  H     -10.069661     -5.494870     11.197918
  H      -7.990322     -4.794397     10.673749
  H      -6.663037     -3.218377      9.318319
  H      -0.376413     -4.920398      6.133806
  H      -0.543881     -4.995678      7.905172
  H      -0.923680     -6.424948      6.921621
  H      -2.376709     -3.726701      6.857713
  H      -3.328213     -4.410023      8.748401
  H      -4.381096     -5.293966      7.669618
  H      -2.000656     -6.439422      9.238576
  H      -2.979250     -7.400744      8.127629
  H      -3.236072     -5.224233     11.186218
  H      -4.959105     -5.519555     12.925418
  H      -7.206985     -9.397923     12.712699
  H      -8.961393     -9.649736     14.438173
  H      -9.817725     -7.652034     15.659472
  H      -8.910661     -5.393680     15.114379
  H      -7.173631     -5.138852     13.369754
  H      -6.790414     -8.634192     10.583201
  H      -5.055247     -8.348525      8.849748
  N      -2.772143     -2.272119      4.931016
  N      -2.301507     -1.306238      5.522433
  H      -2.903427     -0.458396      5.478330
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047629146612
  N      -2.218472     -3.861228      2.491890
  C      -2.223794     -5.023681      1.606296
  C      -2.856521     -6.200301      2.326439
  N      -4.009856     -5.721694      3.130317
  C      -5.179069     -5.340515      2.295904
  C      -6.054396     -4.369297      3.069567
  N      -5.218317     -3.367831      3.741254
  Mo     -3.339671     -3.819347      4.114229
  N      -2.983149     -5.163704      5.510010
  C      -3.327007     -6.572476      5.312491
  C      -4.364322     -6.675680      4.208673
  H      -3.753904     -6.997758      6.232911
  H      -2.422813     -7.163627      5.080669
  H      -5.343604     -6.375232      4.604541
  H      -4.449481     -7.700978      3.811277
  H      -6.745295     -3.884643      2.361777
  H      -6.685752     -4.908527      3.798901
  H      -4.793429     -4.848274      1.393871
  H      -5.741590     -6.236673      1.984379
  H      -1.198318     -5.295529      1.306938
  H      -2.767849     -4.788142      0.673342
  H      -2.132897     -6.638638      3.026426
  H      -3.170388     -6.987288      1.620782
  C      -0.477482     -2.737359      1.104564
  C      -1.803839     -2.587392      1.855399
  C      -2.934105     -2.021513      0.977682
  C      -2.678610     -0.589791      0.479620
  C      -3.930442     -0.004102     -0.119901
  C      -4.815750      0.749531      0.662626
  C      -6.018072      1.221442      0.140297
  C      -6.381880      0.957191     -1.191518
  C      -7.663451      1.446920     -1.744637
  C      -7.762255      1.864188     -3.083670
  C      -8.972364      2.323714     -3.602458
  C     -10.111109      2.374465     -2.794589
  C     -10.028188      1.962630     -1.462169
  C      -8.817643      1.504767     -0.943235
  C      -5.485411      0.213298     -1.979100
  C      -4.284668     -0.257701     -1.452209
  C      -6.725719     -1.430726      3.231767
  C      -5.962552     -2.216408      4.302208
  C      -6.897637     -2.653823      5.445760
  C      -6.158923     -3.315061      6.617697
  C      -6.997016     -4.248319      7.452424
  C      -7.618724     -5.364089      6.870054
  C      -8.379191     -6.248080      7.628482
  C      -8.548148     -6.058091      9.012071
  C      -9.357792     -6.997729      9.815925
  C      -9.417902     -8.363860      9.486264
  C     -10.182138     -9.251502     10.242548
  C     -10.904654     -8.792092     11.346191
  C     -10.853586     -7.438959     11.686851
  C     -10.088407     -6.552750     10.931638
  C      -7.915363     -4.948606      9.597376
  C      -7.156948     -4.063891      8.831849
  C      -0.981418     -5.329015      6.953912
  C      -2.424569     -4.823075      6.841004
  C      -3.339423     -5.238851      8.021539
  C      -3.004481     -6.526841      8.794914
  C      -4.021999     -6.760139      9.883085
  C      -4.021241     -5.970628     11.042262
  C      -4.997385     -6.130696     12.021518
  C      -6.012737     -7.093417     11.882265
  C      -7.059509     -7.248955     12.914916
  C      -7.587893     -8.512727     13.228062
  C      -8.571001     -8.654989     14.205771
  C      -9.049777     -7.536524     14.891798
  C      -8.537211     -6.272760     14.588852
  C      -7.552829     -6.131313     13.611723
  C      -6.001748     -7.894302     10.729015
  C      -5.027820     -7.724148      9.746501
  H       0.281569     -3.211372      1.741977
  H      -0.105496     -1.745515      0.816415
  H      -0.594166     -3.332153      0.187505
  H      -1.637174     -1.875825      2.678733
  H      -3.862073     -2.025188      1.572376
  H      -3.108864     -2.679700      0.110790
  H      -1.865652     -0.587273     -0.261983
  H      -2.346908      0.033448      1.326613
  H      -4.551606      0.980736      1.698112
  H      -6.675185      1.828815      0.765338
  H      -6.873713      1.853368     -3.717561
  H      -9.024400      2.652563     -4.641831
  H     -11.057683      2.733977     -3.201005
  H     -10.913867      1.991516     -0.824952
  H      -8.769358      1.163299      0.092623
  H      -5.744592     -0.016633     -3.014096
  H      -3.610527     -0.839015     -2.086684
  H      -7.608893     -1.976276      2.870109
  H      -6.083556     -1.192810      2.372661
  H      -7.082731     -0.484072      3.661133
  H      -5.196966     -1.549700      4.726633
  H      -7.660084     -3.337837      5.041698
  H      -7.449704     -1.769145      5.799129
  H      -5.708415     -2.543479      7.260930
  H      -5.315107     -3.894753      6.200390
  H      -7.518676     -5.540226      5.795265
  H      -8.872484     -7.088825      7.137732
  H      -8.837403     -8.739352      8.641427
  H     -10.206455    -10.309298      9.974335
  H     -11.499233     -9.486376     11.941871
  H     -11.409989     -7.070940     12.549892
  H     -10.071924     -5.494938     11.198222
  H      -7.993515     -4.793337     10.674455
  H      -6.665947     -3.217745      9.318733
  H      -0.374787     -4.921050      6.134059
  H      -0.542955     -4.996411      7.905346
  H      -0.922344     -6.425646      6.921591
  H      -2.375404     -3.727433      6.857021
  H      -3.328015     -4.410570      8.747136
  H      -4.380166     -5.294913      7.667948
  H      -2.000254     -6.439877      9.238006
  H      -2.978847     -7.401412      8.127155
  H      -3.235490     -5.223973     11.185059
  H      -4.958851     -5.518239     12.924160
  H      -7.207928     -9.396034     12.711866
  H      -8.963099     -9.647000     14.436720
  H      -9.819099     -7.648788     15.657483
  H      -8.910828     -5.390899     15.112565
  H      -7.173055     -5.136943     13.368518
  H      -6.790794     -8.632978     10.582686
  H      -5.055287     -8.348438      8.849298
  N      -2.772288     -2.272511      4.930857
  N      -2.302176     -1.305193      5.520288
  H      -2.906804     -0.459152      5.478624
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047631375089
  N      -2.217657     -3.860191      2.491323
  C      -2.222393     -5.021953      1.604845
  C      -2.854362     -6.199419      2.324249
  N      -4.007704     -5.721868      3.128808
  C      -5.177287     -5.340562      2.294931
  C      -6.052909     -4.370419      3.069597
  N      -5.217148     -3.368998      3.741811
  Mo     -3.338144     -3.820221      4.114249
  N      -2.980397     -5.165589      5.508434
  C      -3.323986     -6.574324      5.310114
  C      -4.361433     -6.677091      4.206336
  H      -3.750804     -7.000049      6.230381
  H      -2.419737     -7.165234      5.077955
  H      -5.340903     -6.377762      4.602574
  H      -4.445912     -7.702023      3.807860
  H      -6.744317     -3.885674      2.362363
  H      -6.683693     -4.910571      3.798739
  H      -4.792078     -4.847372      1.393239
  H      -5.739465     -6.236730      1.982807
  H      -1.196784     -5.292989      1.305195
  H      -2.766683     -4.785966      0.672150
  H      -2.130380     -6.637974      3.023732
  H      -3.168185     -6.986007      1.618131
  C      -0.476938     -2.734050      1.105571
  C      -1.803794     -2.585603      1.855852
  C      -2.934075     -2.020186      0.977871
  C      -2.679547     -0.587781      0.481224
  C      -3.931578     -0.002583     -0.118333
  C      -4.817116      0.750932      0.664037
  C      -6.019589      1.222371      0.141593
  C      -6.383313      0.957731     -1.190163
  C      -7.665035      1.446945     -1.743395
  C      -7.763912      1.864019     -3.082485
  C      -8.974162      2.323057     -3.601379
  C     -10.112958      2.373492     -2.793566
  C     -10.029963      1.961849     -1.461094
  C      -8.819281      1.504477     -0.942045
  C      -5.486604      0.213962     -1.977592
  C      -4.285731     -0.256548     -1.450601
  C      -6.725433     -1.432144      3.234128
  C      -5.961802     -2.218338      4.303835
  C      -6.896558     -2.657017      5.447155
  C      -6.157466     -3.318697      6.618596
  C      -6.995944     -4.251195      7.453776
  C      -7.615694     -5.368404      6.872043
  C      -8.377171     -6.251530      7.630380
  C      -8.549093     -6.059376      9.013326
  C      -9.359646     -6.998195      9.817124
  C      -9.418911     -8.364827      9.489250
  C     -10.184075     -9.251686     10.245468
  C     -10.908422     -8.791078     11.347406
  C     -10.858160     -7.437478     11.686387
  C     -10.092107     -6.552060     10.931170
  C      -7.918066     -4.948561      9.597995
  C      -7.158641     -4.064614      8.832574
  C      -0.979176     -5.333354      6.952855
  C      -2.421729     -4.825813      6.839678
  C      -3.337591     -5.240916      8.019680
  C      -3.004005     -6.528992      8.793420
  C      -4.021884     -6.760881      9.881554
  C      -4.020493     -5.970908     11.040426
  C      -4.996869     -6.129602     12.019646
  C      -6.013202     -7.091330     11.880643
  C      -7.060415     -7.245283     12.913070
  C      -7.590354     -8.508362     13.226476
  C      -8.573755     -8.649216     14.204103
  C      -9.051215     -7.530019     14.889829
  C      -8.537101     -6.266945     14.586631
  C      -7.552468     -6.126896     13.609568
  C      -6.002852     -7.892706     10.727701
  C      -5.028632     -7.723967      9.745239
  H       0.282124     -3.207856      1.743128
  H      -0.105565     -1.741755      0.818189
  H      -0.592673     -3.328383      0.188091
  H      -1.638060     -1.874382      2.679652
  H      -3.862432     -2.025253      1.571948
  H      -3.107635     -2.677876      0.110371
  H      -1.866241     -0.583929     -0.259990
  H      -2.348763      0.034897      1.328979
  H      -4.553053      0.982446      1.699475
  H      -6.676865      1.829722      0.766486
  H      -6.875328      1.853441     -3.716325
  H      -9.026272      2.651770     -4.640791
  H     -11.059642      2.732624     -3.200068
  H     -10.915692      1.990505     -0.823934
  H      -8.770879      1.163150      0.093856
  H      -5.745669     -0.016223     -3.012563
  H      -3.611378     -0.837714     -2.084990
  H      -7.608379     -1.977797      2.872058
  H      -6.083442     -1.193212      2.375168
  H      -7.082865     -0.486026      3.664324
  H      -5.196422     -1.551639      4.728652
  H      -7.658454     -3.341430      5.042669
  H      -7.449412     -1.773087      5.801166
  H      -5.705696     -2.547460      7.261360
  H      -5.314635     -3.899228      6.200571
  H      -7.512933     -5.546306      5.797795
  H      -8.868776     -7.093505      7.140030
  H      -8.836956     -8.741358      8.645868
  H     -10.207851    -10.309804      9.978460
  H     -11.503793     -9.484695     11.943076
  H     -11.415865     -7.068550     12.548192
  H     -10.076467     -5.493900     11.196443
  H      -7.997955     -4.791772     10.674743
  H      -6.669002     -3.217419      9.318996
  H      -0.371943     -4.925933      6.133180
  H      -0.540534     -5.001334      7.904405
  H      -0.921292     -6.430042      6.920444
  H      -2.371338     -3.730229      6.855912
  H      -3.326294     -4.412523      8.745156
  H      -4.378106     -5.296506      7.665382
  H      -1.999731     -6.442990      9.236625
  H      -2.979276     -7.403742      8.125860
  H      -3.233891     -5.225114     11.183074
  H      -4.957768     -5.516880     12.922085
  H      -7.211300     -9.392247     12.710612
  H      -8.967146     -9.640690     14.435135
  H      -9.820841     -7.641126     15.655381
  H      -8.909659     -5.384537     15.110177
  H      -7.171302     -5.133069     13.366300
  H      -6.792663     -8.630645     10.581706
  H      -5.056539     -8.348711      8.848366
  N      -2.771684     -2.273481      4.931818
  N      -2.301658     -1.304786      5.519012
  H      -2.909379     -0.460778      5.481027
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047632212868
  N      -2.216700     -3.859669      2.490667
  C      -2.221158     -5.021111      1.603799
  C      -2.852608     -6.198999      2.322945
  N      -4.005732     -5.721919      3.128136
  C      -5.175665     -5.340327      2.294815
  C      -6.051188     -4.370706      3.070269
  N      -5.215394     -3.369397      3.742639
  Mo     -3.336181     -3.820796      4.114384
  N      -2.977649     -5.166760      5.507536
  C      -3.321158     -6.575469      5.308775
  C      -4.358909     -6.677891      4.205210
  H      -3.747785     -7.001461      6.229012
  H      -2.416955     -7.166265      5.076205
  H      -5.338418     -6.379222      4.601827
  H      -4.443066     -7.702591      3.806065
  H      -6.743012     -3.885814      2.363543
  H      -6.681544     -4.911375      3.799405
  H      -4.790795     -4.846634      1.393261
  H      -5.737839     -6.236408      1.982429
  H      -1.195501     -5.291641      1.303857
  H      -2.765719     -4.784975      0.671306
  H      -2.128313     -6.637703      3.022001
  H      -3.166643     -6.985355      1.616665
  C      -0.476445     -2.732233      1.105375
  C      -1.803462     -2.584728      1.855578
  C      -2.934025     -2.019784      0.977630
  C      -2.680467     -0.586906      0.481804
  C      -3.932917     -0.002211     -0.117359
  C      -4.818427      0.751143      0.665197
  C      -6.021189      1.222194      0.143052
  C      -6.385234      0.957304     -1.188561
  C      -7.667205      1.446163     -1.741514
  C      -7.766497      1.863147     -3.080603
  C      -8.976977      2.321880     -3.599228
  C     -10.115582      2.372095     -2.791138
  C     -10.032169      1.960553     -1.458658
  C      -8.821259      1.503484     -0.939878
  C      -5.488580      0.213654     -1.976167
  C      -4.287426     -0.256467     -1.449482
  C      -6.723678     -1.432244      3.236282
  C      -5.960002     -2.219113      4.305465
  C      -6.894719     -2.658457      5.448519
  C      -6.155643     -3.321125      6.619387
  C      -6.994767     -4.252895      7.454701
  C      -7.613608     -5.370802      6.873272
  C      -8.376089     -6.253177      7.631430
  C      -8.549890     -6.059679      9.013956
  C      -9.361199     -6.997828      9.817618
  C      -9.420006     -8.364750      9.490903
  C     -10.185964     -9.251028     10.246993
  C     -10.911616     -8.789553     11.347707
  C     -10.861792     -7.435639     11.685562
  C     -10.094964     -6.550824     10.930445
  C      -7.919752     -4.948229      9.598317
  C      -7.159374     -4.064934      8.833068
  C      -0.977004     -5.335833      6.952673
  C      -2.419189     -4.827436      6.839033
  C      -3.335855     -5.242177      8.018578
  C      -3.003172     -6.530256      8.792692
  C      -4.021678     -6.761307      9.880468
  C      -4.020716     -5.970672     11.038891
  C      -4.997573     -6.128636     12.017737
  C      -6.014059     -7.090213     11.878793
  C      -7.061933     -7.243152     12.910706
  C      -7.592578     -8.505806     13.224696
  C      -8.576400     -8.645607     14.202035
  C      -9.053608     -7.525783     14.886905
  C      -8.538883     -6.263122     14.583068
  C      -7.553833     -6.124107     13.606269
  C      -6.003215     -7.892363     10.726370
  C      -5.028457     -7.724386      9.744291
  H       0.282816     -3.205759      1.742901
  H      -0.105616     -1.739653      0.818283
  H      -0.591720     -3.326389      0.187723
  H      -1.638180     -1.873597      2.679526
  H      -3.862529     -2.025884      1.571471
  H      -3.106854     -2.677207      0.109792
  H      -1.867168     -0.582087     -0.259411
  H      -2.350088      0.035459      1.329939
  H      -4.554103      0.982892      1.700513
  H      -6.678417      1.829486      0.768052
  H      -6.878059      1.852748     -3.714652
  H      -9.029421      2.650526     -4.638647
  H     -11.062445      2.730988     -3.197429
  H     -10.917746      1.989061     -0.821286
  H      -8.772503      1.162259      0.096041
  H      -5.747883     -0.016715     -3.011038
  H      -3.613088     -0.837483     -2.084026
  H      -7.606652     -1.977645      2.873898
  H      -6.081724     -1.192754      2.377435
  H      -7.081075     -0.486392      3.667098
  H      -5.194528     -1.552728      4.730610
  H      -7.656651     -3.342610      5.043598
  H      -7.447590     -1.774796      5.803190
  H      -5.702643     -2.550514      7.262041
  H      -5.313786     -3.902485      6.200680
  H      -7.509127     -5.549781      5.799361
  H      -8.866779     -7.095781      7.141222
  H      -8.837139     -8.742052      8.648490
  H     -10.209425    -10.309354      9.980786
  H     -11.507706     -9.482669     11.943242
  H     -11.420430     -7.066007     12.546464
  H     -10.079766     -5.492450     11.194915
  H      -8.000999     -4.790320     10.674809
  H      -6.670447     -3.217237      9.319339
  H      -0.369238     -4.928652      6.133269
  H      -0.538511     -5.004185      7.904416
  H      -0.919756     -6.432555      6.920175
  H      -2.368160     -3.731877      6.855340
  H      -3.324987     -4.413674      8.743930
  H      -4.376124     -5.297657      7.663558
  H      -1.998974     -6.444856      9.236187
  H      -2.978835     -7.405128      8.125274
  H      -3.233915     -5.225096     11.181604
  H      -4.958699     -5.515479     12.919891
  H      -7.213696     -9.390199     12.709572
  H      -8.970392     -9.636753     14.433453
  H      -9.823576     -7.636056     15.652234
  H      -8.911255     -5.380240     15.105947
  H      -7.172140     -5.130601     13.362516
  H      -6.793000     -8.630363     10.580547
  H      -5.055886     -8.349853      8.847910
  N      -2.769582     -2.274112      4.932087
  N      -2.298479     -1.304297      5.516546
  H      -2.908462     -0.461767      5.482184
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658508-DJx0/orca E -6512.047632904508
  N      -2.216053     -3.859128      2.490439
  C      -2.220381     -5.020364      1.603331
  C      -2.851657     -6.198488      2.322222
  N      -4.004642     -5.721630      3.127742
  C      -5.174693     -5.339614      2.294737
  C      -6.050062     -4.370223      3.070676
  N      -5.214170     -3.369152      3.743261
  Mo     -3.334977     -3.820957      4.114655
  N      -2.976008     -5.167443      5.507075
  C      -3.319627     -6.576087      5.307867
  C      -4.357664     -6.678032      4.204503
  H      -3.746012     -7.002434      6.228049
  H      -2.415527     -7.166814      5.074766
  H      -5.337109     -6.379552      4.601401
  H      -4.441870     -7.702566      3.804937
  H      -6.742020     -3.885058      2.364269
  H      -6.680323     -4.911160      3.799702
  H      -4.789884     -4.845620      1.393328
  H      -5.736973     -6.235536      1.982096
  H      -1.194709     -5.290612      1.303199
  H      -2.765076     -4.784104      0.670941
  H      -2.127246     -6.637340      3.021052
  H      -3.165816     -6.984656      1.615793
  C      -0.476065     -2.731060      1.105232
  C      -1.803080     -2.584076      1.855523
  C      -2.933911     -2.019408      0.977699
  C      -2.681063     -0.586267      0.482249
  C      -3.933861     -0.002044     -0.116654
  C      -4.819554      0.750893      0.666104
  C      -6.022556      1.221549      0.144164
  C      -6.386668      0.956664     -1.187431
  C      -7.668840      1.445145     -1.740231
  C      -7.768401      1.862172     -3.079290
  C      -8.979073      2.320545     -3.597777
  C     -10.117613      2.370362     -2.789577
  C     -10.033931      1.958785     -1.457119
  C      -8.822831      1.502069     -0.938482
  C      -5.489865      0.213387     -1.975218
  C      -4.288463     -0.256341     -1.448743
  C      -6.722300     -1.431639      3.237994
  C      -5.958596     -2.219105      4.306743
  C      -6.893253     -2.658887      5.449626
  C      -6.154204     -3.322732      6.619831
  C      -6.993869     -4.254087      7.455026
  C      -7.612515     -5.372140      6.873615
  C      -8.375739     -6.254062      7.631551
  C      -8.550507     -6.059953      9.013861
  C      -9.362345     -6.997711      9.817353
  C      -9.420763     -8.364785      9.491318
  C     -10.187225     -9.250761     10.247285
  C     -10.913817     -8.788774     11.347164
  C     -10.864377     -7.434665     11.684320
  C     -10.097007     -6.550178     10.929363
  C      -7.920699     -4.948332      9.598195
  C      -7.159563     -4.065490      8.833155
  C      -0.975616     -5.338303      6.952363
  C      -2.417349     -4.828720      6.838656
  C      -3.334496     -5.242934      8.018087
  C      -3.002623     -6.531111      8.792412
  C      -4.021642     -6.761506      9.879904
  C      -4.020936     -5.970478     11.038049
  C      -4.998109     -6.128011     12.016651
  C      -6.014712     -7.089460     11.877728
  C      -7.062916     -7.241741     12.909407
  C      -7.594105     -8.504054     13.223862
  C      -8.578052     -8.643061     14.201159
  C      -9.054912     -7.522781     14.885533
  C      -8.539769     -6.260437     14.581151
  C      -7.554573     -6.122203     13.604367
  C      -6.003589     -7.892073     10.725617
  C      -5.028461     -7.724557      9.743797
  H       0.283417     -3.204392      1.742634
  H      -0.105619     -1.738292      0.818288
  H      -0.591130     -3.325099      0.187483
  H      -1.637986     -1.872967      2.679514
  H      -3.862446     -2.026144      1.571482
  H      -3.106351     -2.676712      0.109697
  H      -1.867805     -0.580856     -0.259003
  H      -2.350939      0.036019      1.330540
  H      -4.555168      0.982655      1.701399
  H      -6.679917      1.828548      0.769309
  H      -6.880022      1.852101     -3.713426
  H      -9.031726      2.649217     -4.637179
  H     -11.064629      2.728963     -3.195760
  H     -10.919447      1.986993     -0.819654
  H      -8.773887      1.160831      0.097425
  H      -5.749241     -0.017009     -3.010064
  H      -3.613996     -0.837054     -2.083426
  H      -7.605371     -1.976755      2.875436
  H      -6.080419     -1.191737      2.379198
  H      -7.079539     -0.485948      3.669315
  H      -5.192944     -1.553048      4.732082
  H      -7.655565     -3.342442      5.044379
  H      -7.445670     -1.775233      5.805041
  H      -5.700322     -2.552805      7.262690
  H      -5.313022     -3.904574      6.200495
  H      -7.507243     -5.551552      5.799849
  H      -8.866107     -7.096811      7.141266
  H      -8.837318     -8.742567      8.649521
  H     -10.210329    -10.309229      9.981616
  H     -11.510384     -9.481642     11.942510
  H     -11.423738     -7.064551     12.544554
  H     -10.082099     -5.491691     11.193398
  H      -8.002874     -4.789756     10.674515
  H      -6.670901     -3.217695      9.319522
  H      -0.367472     -4.931684      6.132953
  H      -0.536903     -5.006923      7.904094
  H      -0.919252     -6.435075      6.919992
  H      -2.365417     -3.733200      6.855047
  H      -3.323749     -4.414344      8.743329
  H      -4.374630     -5.298175      7.662644
  H      -1.998443     -6.446392      9.236056
  H      -2.978763     -7.406018      8.125021
  H      -3.234007     -5.225056     11.180853
  H      -4.959343     -5.514613     12.918643
  H      -7.215556     -9.388833     12.709142
  H      -8.972474     -9.633957     14.432936
  H      -9.824931     -7.632463     15.650894
  H      -8.911909     -5.377194     15.103585
  H      -7.172623     -5.128921     13.360118
  H      -6.793310     -8.630150     10.579838
  H      -5.055582     -8.350468      8.847718
  N      -2.767668     -2.274526      4.932412
  N      -2.294826     -1.304263      5.514735
  H      -2.905648     -0.462245      5.482914
