125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.147426149910
  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      -3.273722     -0.276570      4.973466
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.180613617520
  N      -2.751870     -3.906767      2.930219
  C      -2.575042     -5.090801      2.104698
  C      -3.275729     -6.259075      2.787830
  N      -4.599831     -5.822044      3.275310
  C      -5.575533     -5.723414      2.170721
  C      -6.650252     -4.686587      2.492035
  N      -6.021440     -3.499943      3.058826
  Mo     -4.348730     -3.879178      4.092642
  N      -3.964943     -4.944362      5.720518
  C      -4.278094     -6.361598      5.657614
  C      -5.077401     -6.662816      4.384642
  H      -4.897691     -6.683622      6.516124
  H      -3.359553     -6.984594      5.681391
  H      -6.127761     -6.400839      4.564728
  H      -5.022342     -7.735931      4.131449
  H      -7.189297     -4.463858      1.553362
  H      -7.398746     -5.127343      3.182335
  H      -5.030557     -5.376120      1.284666
  H      -6.026490     -6.704623      1.943876
  H      -1.510477     -5.359042      1.987620
  H      -2.977532     -4.942173      1.081181
  H      -2.681119     -6.538388      3.665266
  H      -3.363062     -7.132217      2.119171
  C      -0.680979     -2.900099      1.902741
  C      -2.107235     -2.697432      2.435329
  C      -3.007444     -1.998952      1.384139
  C      -2.727279     -0.500885      1.204348
  C      -3.771833      0.127509      0.320816
  C      -5.047467      0.407382      0.822970
  C      -6.035600      0.947162      0.009595
  C      -5.780308      1.231448     -1.339314
  C      -6.830603      1.808044     -2.204838
  C      -6.528340      2.825223     -3.120989
  C      -7.518211      3.368004     -3.934380
  C      -8.828589      2.901252     -3.851209
  C      -9.141884      1.889471     -2.945722
  C      -8.153349      1.349393     -2.128911
  C      -4.503101      0.952169     -1.842259
  C      -3.518595      0.406218     -1.024768
  C      -7.883341     -1.998604      2.290412
  C      -6.951597     -2.447977      3.429628
  C      -7.792603     -2.818255      4.686974
  C      -6.892256     -3.257500      5.842950
  C      -7.456748     -4.268700      6.792032
  C      -8.113500     -5.425932      6.355219
  C      -8.579637     -6.377036      7.252848
  C      -8.405026     -6.215163      8.634724
  C      -8.889604     -7.229020      9.589410
  C      -8.809549     -8.596026      9.286687
  C      -9.249944     -9.554790     10.193511
  C      -9.784693     -9.166809     11.420717
  C      -9.874912     -7.811537     11.732347
  C      -9.431818     -6.853473     10.827201
  C      -7.750606     -5.057788      9.077441
  C      -7.290511     -4.108460      8.173870
  C      -1.681333     -4.912909      6.692267
  C      -3.164152     -4.526785      6.857771
  C      -3.739558     -4.938164      8.242668
  C      -3.217370     -6.246138      8.869524
  C      -4.001467     -6.563126     10.116405
  C      -3.691171     -5.950451     11.334939
  C      -4.445407     -6.199266     12.476099
  C      -5.532251     -7.083595     12.438464
  C      -6.337751     -7.358207     13.646604
  C      -6.750387     -8.662922     13.950066
  C      -7.507509     -8.923440     15.087659
  C      -7.873882     -7.883556     15.940097
  C      -7.475005     -6.581028     15.646482
  C      -6.711404     -6.321218     14.512484
  C      -5.837283     -7.704801     11.221210
  C      -5.089762     -7.439398     10.079953
  H      -0.083079     -3.478621      2.617595
  H      -0.199258     -1.926450      1.765435
  H      -0.680754     -3.422170      0.938576
  H      -2.032801     -2.019352      3.301098
  H      -4.043596     -2.134807      1.725560
  H      -2.904292     -2.503122      0.411919
  H      -1.731514     -0.353612      0.765744
  H      -2.738348     -0.014988      2.191421
  H      -5.270565      0.194393      1.868751
  H      -7.015544      1.173113      0.427526
  H      -5.509930      3.206258     -3.180077
  H      -7.266756      4.162404     -4.635635
  H      -9.602596      3.324733     -4.489039
  H     -10.162827      1.516419     -2.877891
  H      -8.402440      0.547617     -1.435284
  H      -4.286151      1.146826     -2.891669
  H      -2.534022      0.190786     -1.440133
  H      -8.652180     -2.751796      2.079201
  H      -7.302518     -1.819961      1.377293
  H      -8.388308     -1.067777      2.571572
  H      -6.331516     -1.580208      3.703076
  H      -8.497601     -3.615494      4.417744
  H      -8.391234     -1.945221      4.977912
  H      -6.570444     -2.377678      6.414075
  H      -5.959148     -3.685728      5.367214
  H      -8.272333     -5.591629      5.289738
  H      -9.103872     -7.255120      6.877818
  H      -8.370843     -8.910155      8.340405
  H      -9.169269    -10.612009      9.944346
  H     -10.127091     -9.916443     12.131888
  H     -10.293617     -7.499319     12.687547
  H      -9.518618     -5.797163     11.075528
  H      -7.572762     -4.916809     10.142281
  H      -6.781064     -3.220806      8.548335
  H      -1.337894     -4.557475      5.713004
  H      -1.072527     -4.447233      7.475788
  H      -1.536537     -5.997968      6.738895
  H      -3.200391     -3.426859      6.831003
  H      -3.530356     -4.126781      8.953580
  H      -4.830686     -5.002507      8.143849
  H      -2.155472     -6.130386      9.122382
  H      -3.311692     -7.077060      8.159739
  H      -2.841293     -5.269800     11.389863
  H      -4.176014     -5.721126     13.417053
  H      -6.458112     -9.480807     13.293533
  H      -7.813055     -9.944568     15.311577
  H      -8.468510     -8.087228     16.829111
  H      -7.762595     -5.762225     16.304525
  H      -6.414893     -5.299096     14.281334
  H      -6.687276     -8.381492     11.164981
  H      -5.358574     -7.922144      9.140398
  N      -4.098207     -2.018358      4.877028
  N      -3.967870     -0.890745      5.368166
  H      -3.244592     -0.330697      4.880175
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.202652444752
  N      -2.726357     -3.908765      2.913035
  C      -2.553466     -5.103170      2.087242
  C      -3.251637     -6.270874      2.773586
  N      -4.585407     -5.830007      3.265081
  C      -5.575012     -5.729104      2.157927
  C      -6.646946     -4.692687      2.491065
  N      -6.013149     -3.496577      3.058394
  Mo     -4.324292     -3.865482      4.086895
  N      -3.949524     -4.944695      5.719616
  C      -4.265369     -6.370056      5.657552
  C      -5.066833     -6.672196      4.387112
  H      -4.885898     -6.690175      6.516505
  H      -3.347412     -6.995621      5.685543
  H      -6.119310     -6.406620      4.564594
  H      -5.016167     -7.745749      4.131933
  H      -7.192317     -4.469286      1.555708
  H      -7.393619     -5.132801      3.184741
  H      -5.030568     -5.385026      1.267765
  H      -6.026146     -6.711736      1.933955
  H      -1.488450     -5.370802      1.966398
  H      -2.959009     -4.958051      1.063355
  H      -2.658061     -6.552911      3.653549
  H      -3.343020     -7.146588      2.107565
  C      -0.658934     -2.900476      1.883099
  C      -2.083886     -2.687957      2.410850
  C      -2.984508     -1.989814      1.362520
  C      -2.708376     -0.490016      1.183071
  C      -3.757671      0.141053      0.303574
  C      -5.038285      0.413023      0.811743
  C      -6.034607      0.954239      0.001305
  C      -5.785219      1.248595     -1.351694
  C      -6.843233      1.825714     -2.212534
  C      -6.548514      2.849555     -3.131134
  C      -7.547074      3.393602     -3.941369
  C      -8.860535      2.922083     -3.852765
  C      -9.167148      1.903798     -2.944815
  C      -8.169252      1.362557     -2.131870
  C      -4.503508      0.977104     -1.860249
  C      -3.510192      0.429937     -1.045662
  C      -7.878985     -1.997959      2.282926
  C      -6.953296     -2.437018      3.428655
  C      -7.794092     -2.802596      4.686983
  C      -6.905211     -3.236152      5.855843
  C      -7.472322     -4.247522      6.807735
  C      -8.124904     -5.409559      6.363482
  C      -8.590449     -6.369585      7.259622
  C      -8.419808     -6.211676      8.646923
  C      -8.899074     -7.236270      9.598166
  C      -8.809882     -8.605006      9.284823
  C      -9.242027     -9.577399     10.188678
  C      -9.777770     -9.201207     11.424517
  C      -9.877552     -7.844216     11.746687
  C      -9.442723     -6.873126     10.843874
  C      -7.771689     -5.048036      9.096316
  C      -7.311900     -4.089460      8.193958
  C      -1.666729     -4.912763      6.703028
  C      -3.147271     -4.523451      6.867280
  C      -3.732685     -4.934043      8.247719
  C      -3.221124     -6.245593      8.881840
  C      -4.007450     -6.565509     10.129041
  C      -3.697288     -5.952587     11.353057
  C      -4.454633     -6.201975     12.497855
  C      -5.546496     -7.087559     12.461224
  C      -6.353746     -7.360640     13.672395
  C      -6.775746     -8.667275     13.977285
  C      -7.535813     -8.925921     15.119287
  C      -7.896005     -7.881743     15.977182
  C      -7.488066     -6.576938     15.682863
  C      -6.722224     -6.319775     14.543703
  C      -5.851703     -7.709518     11.238972
  C      -5.100554     -7.443840     10.093894
  H      -0.059205     -3.479025      2.602213
  H      -0.170719     -1.926519      1.740208
  H      -0.656104     -3.429119      0.917896
  H      -2.010595     -2.007545      3.275691
  H      -4.022833     -2.121786      1.702760
  H      -2.885033     -2.496019      0.386832
  H      -1.710867     -0.334288      0.743427
  H      -2.719091     -0.007006      2.175267
  H      -5.258455      0.192140      1.860523
  H      -7.017430      1.173556      0.425138
  H      -5.528254      3.234746     -3.194028
  H      -7.299866      4.192998     -4.643558
  H      -9.641237      3.346396     -4.487521
  H     -10.189541      1.526087     -2.872172
  H      -8.412811      0.555754     -1.436735
  H      -4.290068      1.179007     -2.912538
  H      -2.522527      0.220413     -1.466054
  H      -8.649539     -2.754328      2.068336
  H      -7.294701     -1.819965      1.367302
  H      -8.389856     -1.063503      2.556490
  H      -6.334596     -1.566992      3.698766
  H      -8.500683     -3.603881      4.418995
  H      -8.395825     -1.925177      4.968868
  H      -6.578129     -2.353857      6.423292
  H      -5.974008     -3.670026      5.390923
  H      -8.279311     -5.571808      5.293206
  H      -9.110338     -7.252210      6.879492
  H      -8.368899     -8.908637      8.332413
  H      -9.153098    -10.635146      9.930604
  H     -10.113150     -9.960619     12.133737
  H     -10.297053     -7.540381     12.707815
  H      -9.536212     -5.815813     11.100424
  H      -7.596522     -4.909661     10.165484
  H      -6.804317     -3.198053      8.571933
  H      -1.313741     -4.556958      5.723924
  H      -1.055524     -4.449297      7.491764
  H      -1.520382     -6.001849      6.748898
  H      -3.181244     -3.423812      6.840886
  H      -3.524892     -4.119983      8.960490
  H      -4.826429     -4.992283      8.144014
  H      -2.156534     -6.134580      9.138692
  H      -3.313216     -7.080075      8.170781
  H      -2.843903     -5.270591     11.409274
  H      -4.183645     -5.723014     13.441868
  H      -6.488349     -9.488617     13.317346
  H      -7.847528     -9.948836     15.342609
  H      -8.492236     -8.083544     16.869587
  H      -7.770430     -5.754154     16.343607
  H      -6.419228     -5.296050     14.312071
  H      -6.705414     -8.386928     11.181107
  H      -5.371317     -7.927313      9.150943
  N      -4.069312     -2.115967      4.796733
  N      -3.953568     -0.993792      5.286597
  H      -3.233894     -0.410141      4.812667
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.211977167581
  N      -2.701363     -3.904335      2.900331
  C      -2.536287     -5.105843      2.076755
  C      -3.232127     -6.273787      2.764723
  N      -4.570286     -5.833957      3.257412
  C      -5.568955     -5.729035      2.152905
  C      -6.638167     -4.694757      2.498448
  N      -6.005177     -3.491851      3.065815
  Mo     -4.299435     -3.842505      4.085975
  N      -3.937635     -4.937602      5.720556
  C      -4.249295     -6.367679      5.655423
  C      -5.051968     -6.673507      4.387725
  H      -4.870017     -6.687431      6.514396
  H      -3.330295     -6.991055      5.688720
  H      -6.105475     -6.406321      4.560792
  H      -5.003837     -7.746978      4.131114
  H      -7.189249     -4.468373      1.567359
  H      -7.382559     -5.135388      3.193602
  H      -5.024823     -5.387134      1.260901
  H      -6.018996     -6.712660      1.930377
  H      -1.471445     -5.372611      1.952228
  H      -2.944013     -4.962767      1.053443
  H      -2.642213     -6.559775      3.646815
  H      -3.326608     -7.150497      2.100163
  C      -0.636156     -2.905651      1.866519
  C      -2.059253     -2.680371      2.387837
  C      -2.959178     -1.987360      1.339999
  C      -2.684420     -0.487582      1.155353
  C      -3.738696      0.144948      0.282567
  C      -5.019467      0.409854      0.798666
  C      -6.023468      0.949176     -0.005149
  C      -5.783849      1.248608     -1.360336
  C      -6.849823      1.822851     -2.213459
  C      -6.564234      2.844094     -3.139884
  C      -7.571110      3.385719     -3.943435
  C      -8.885303      2.915317     -3.839941
  C      -9.183420      1.899897     -2.923903
  C      -8.176682      1.360658     -2.118582
  C      -4.502420      0.984003     -1.876615
  C      -3.500775      0.439435     -1.068336
  C      -7.867010     -2.001996      2.271619
  C      -6.953932     -2.427793      3.428809
  C      -7.801688     -2.784177      4.683011
  C      -6.932235     -3.205288      5.871277
  C      -7.507637     -4.210636      6.826176
  C      -8.149559     -5.378806      6.378305
  C      -8.613173     -6.342418      7.273445
  C      -8.452807     -6.180809      8.662815
  C      -8.921629     -7.212766      9.612185
  C      -8.814759     -8.580750      9.295418
  C      -9.230434     -9.562075     10.199270
  C      -9.766876     -9.195632     11.439265
  C      -9.884557     -7.839552     11.764659
  C      -9.466641     -6.859787     10.861343
  C      -7.819919     -5.008799      9.115150
  C      -7.361039     -4.046758      8.213650
  C      -1.663798     -4.894698      6.722207
  C      -3.144075     -4.510668      6.879620
  C      -3.740039     -4.927317      8.251477
  C      -3.228697     -6.238464      8.887542
  C      -4.012988     -6.570712     10.132717
  C      -3.709171     -5.957626     11.359957
  C      -4.465237     -6.215634     12.504851
  C      -5.550998     -7.110741     12.467083
  C      -6.356606     -7.390505     13.678028
  C      -6.780223     -8.699226     13.977687
  C      -7.540086     -8.963544     15.119945
  C      -7.897754     -7.923030     15.985627
  C      -7.488314     -6.615984     15.696983
  C      -6.724013     -6.353435     14.556551
  C      -5.849576     -7.733723     11.242217
  C      -5.099220     -7.459650     10.097053
  H      -0.037148     -3.479621      2.591579
  H      -0.140568     -1.935279      1.712717
  H      -0.631315     -3.444397      0.905331
  H      -1.985728     -1.995731      3.249266
  H      -3.999065     -2.112403      1.679524
  H      -2.866598     -2.498662      0.364822
  H      -1.687512     -0.326376      0.713607
  H      -2.691618     -0.005035      2.149169
  H      -5.232908      0.184747      1.849097
  H      -7.005530      1.163071      0.425730
  H      -5.543636      3.229222     -3.213571
  H      -7.329722      4.183295     -4.651063
  H      -9.672691      3.338006     -4.468993
  H     -10.205762      1.521996     -2.839380
  H      -8.413245      0.555727     -1.417351
  H      -4.296064      1.189480     -2.930607
  H      -2.513707      0.234514     -1.495000
  H      -8.635767     -2.760627      2.051985
  H      -7.275758     -1.826469      1.358600
  H      -8.384972     -1.065749      2.531609
  H      -6.336500     -1.555364      3.695804
  H      -8.507732     -3.588053      4.416014
  H      -8.407815     -1.903029      4.947736
  H      -6.601028     -2.318653      6.431198
  H      -6.001126     -3.648650      5.425281
  H      -8.293807     -5.543234      5.306039
  H      -9.122218     -7.231695      6.891499
  H      -8.369963     -8.875244      8.340807
  H      -9.126241    -10.618640      9.938489
  H     -10.088324     -9.961585     12.149273
  H     -10.304574     -7.542712     12.728678
  H      -9.572441     -5.803336     11.120744
  H      -7.652161     -4.867776     10.186134
  H      -6.859878     -3.150759      8.592055
  H      -1.299231     -4.534400      5.748012
  H      -1.057285     -4.434114      7.518503
  H      -1.510880     -5.984524      6.765139
  H      -3.183616     -3.411341      6.855110
  H      -3.541842     -4.112708      8.968090
  H      -4.834101     -4.986500      8.141595
  H      -2.164016     -6.124751      9.147871
  H      -3.309873     -7.073486      8.173983
  H      -2.860712     -5.268008     11.418349
  H      -4.197909     -5.735841     13.450590
  H      -6.494602     -9.517974     13.312179
  H      -7.852220     -9.988405     15.338008
  H      -8.493054     -8.129195     16.878710
  H      -7.768924     -5.795195     16.362383
  H      -6.420644     -5.327890     14.328970
  H      -6.698684     -8.418136     11.181497
  H      -5.366781     -7.943503      9.152136
  N      -4.049728     -2.200546      4.731945
  N      -3.954956     -1.072139      5.230152
  H      -3.244437     -0.467019      4.775026
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.215968580573
  N      -2.684247     -3.920318      2.870542
  C      -2.534101     -5.117239      2.040569
  C      -3.222320     -6.288462      2.728516
  N      -4.555198     -5.855486      3.231584
  C      -5.563011     -5.743355      2.139542
  C      -6.629920     -4.714725      2.502574
  N      -5.998116     -3.513508      3.071116
  Mo     -4.275882     -3.847881      4.068669
  N      -3.920999     -4.950404      5.700374
  C      -4.208438     -6.382933      5.625882
  C      -5.022510     -6.692554      4.366660
  H      -4.816979     -6.714898      6.488366
  H      -3.280825     -6.992473      5.651608
  H      -6.075415     -6.429133      4.545965
  H      -4.974335     -7.765780      4.109116
  H      -7.189661     -4.481042      1.578878
  H      -7.369081     -5.160486      3.199164
  H      -5.025727     -5.396730      1.245702
  H      -6.011500     -6.727055      1.914560
  H      -1.471221     -5.384115      1.902459
  H      -2.950874     -4.967469      1.022333
  H      -2.628863     -6.582087      3.605163
  H      -3.321949     -7.161540      2.060029
  C      -0.616313     -2.931880      1.840821
  C      -2.040034     -2.699427      2.354759
  C      -2.934993     -2.005721      1.305756
  C      -2.649766     -0.508186      1.118172
  C      -3.711898      0.139042      0.267382
  C      -4.981932      0.405267      0.805544
  C      -5.996486      0.950879      0.022088
  C      -5.779364      1.253981     -1.334869
  C      -6.857246      1.834050     -2.166894
  C      -6.578888      2.831508     -3.119255
  C      -7.596830      3.378557     -3.902512
  C      -8.915744      2.939219     -3.750912
  C      -9.207012      1.948316     -2.808135
  C      -8.188813      1.402151     -2.024639
  C      -4.508539      0.988222     -1.873149
  C      -3.495610      0.439248     -1.084550
  C      -7.837620     -2.012631      2.257018
  C      -6.940661     -2.441336      3.424324
  C      -7.801069     -2.791633      4.670166
  C      -6.949194     -3.201315      5.875561
  C      -7.533750     -4.202929      6.828385
  C      -8.157900     -5.377159      6.374532
  C      -8.608067     -6.350689      7.263276
  C      -8.453614     -6.192755      8.652477
  C      -8.897618     -7.241516      9.594196
  C      -8.780649     -8.603204      9.258842
  C      -9.164728     -9.599494     10.158149
  C      -9.679112     -9.255088     11.412260
  C      -9.808398     -7.905873     11.755537
  C      -9.421865     -6.910997     10.856913
  C      -7.843297     -5.012474      9.111230
  C      -7.396970     -4.040348      8.215861
  C      -1.681914     -4.864476      6.764747
  C      -3.170936     -4.504363      6.880842
  C      -3.797715     -4.926993      8.236026
  C      -3.291269     -6.231855      8.885813
  C      -4.074154     -6.554009     10.133515
  C      -3.770594     -5.925604     11.351688
  C      -4.520159     -6.174381     12.500832
  C      -5.600928     -7.073973     12.476968
  C      -6.396574     -7.345580     13.695009
  C      -6.843231     -8.646085     13.991110
  C      -7.589234     -8.903090     15.142454
  C      -7.906654     -7.863959     16.023320
  C      -7.474948     -6.564741     15.737975
  C      -6.727279     -6.309040     14.586738
  C      -5.901606     -7.710025     11.260588
  C      -5.155795     -7.447066     10.111246
  H      -0.018996     -3.495271      2.574112
  H      -0.119162     -1.965091      1.673928
  H      -0.608139     -3.482505      0.887363
  H      -1.967220     -2.014696      3.215896
  H      -3.976043     -2.119644      1.645377
  H      -2.853151     -2.520316      0.332138
  H      -1.657829     -0.351881      0.665211
  H      -2.637532     -0.029312      2.113128
  H      -5.176875      0.178984      1.858336
  H      -6.969072      1.167323      0.470606
  H      -5.554323      3.194542     -3.228820
  H      -7.360488      4.158275     -4.630168
  H      -9.712155      3.367071     -4.363407
  H     -10.232993      1.593430     -2.686802
  H      -8.420401      0.615266     -1.302883
  H      -4.319854      1.196350     -2.929043
  H      -2.517663      0.231822     -1.528420
  H      -8.605196     -2.767789      2.026182
  H      -7.236589     -1.835302      1.351945
  H      -8.357596     -1.076551      2.511063
  H      -6.316604     -1.574308      3.694726
  H      -8.504056     -3.596393      4.400345
  H      -8.413667     -1.910840      4.919459
  H      -6.611485     -2.312448      6.427785
  H      -6.018485     -3.654520      5.445533
  H      -8.295772     -5.539095      5.301984
  H      -9.101433     -7.245729      6.876713
  H      -8.349367     -8.880432      8.294066
  H      -9.050692    -10.650631      9.883348
  H      -9.974580    -10.032845     12.119394
  H     -10.214390     -7.625920     12.729523
  H      -9.535405     -5.859975     11.131121
  H      -7.679258     -4.874176     10.182319
  H      -6.904116     -3.142360      8.598112
  H      -1.291227     -4.491512      5.806389
  H      -1.106707     -4.402521      7.582315
  H      -1.512530     -5.951085      6.805623
  H      -3.230836     -3.406036      6.851029
  H      -3.622226     -4.110536      8.955730
  H      -4.889199     -4.990044      8.105194
  H      -2.227400     -6.117274      9.147129
  H      -3.364624     -7.073228      8.179830
  H      -2.924268     -5.234012     11.400236
  H      -4.249864     -5.685621     13.440117
  H      -6.586457     -9.464717     13.315146
  H      -7.918607     -9.922232     15.357736
  H      -8.489333     -8.064844     16.924837
  H      -7.726098     -5.744132     16.413916
  H      -6.406647     -5.289061     14.361908
  H      -6.748980     -8.396094     11.209416
  H      -5.425262     -7.940888      9.173011
  N      -4.020588     -2.202150      4.708847
  N      -3.930989     -1.065403      5.211442
  H      -3.219216     -0.464456      4.761693
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.221421410873
  N      -2.648181     -3.934557      2.845338
  C      -2.513312     -5.133626      2.020400
  C      -3.197151     -6.303472      2.714109
  N      -4.525133     -5.876457      3.220666
  C      -5.538500     -5.760190      2.142250
  C      -6.602964     -4.736831      2.519169
  N      -5.975196     -3.536172      3.083730
  Mo     -4.234428     -3.839278      4.054083
  N      -3.901141     -4.940814      5.689852
  C      -4.170174     -6.373656      5.617119
  C      -4.985284     -6.697591      4.364808
  H      -4.774041     -6.707690      6.482466
  H      -3.236294     -6.971819      5.647214
  H      -6.037724     -6.434166      4.542631
  H      -4.938085     -7.773765      4.117878
  H      -7.171458     -4.498744      1.602338
  H      -7.336867     -5.185442      3.218686
  H      -5.007730     -5.413015      1.245460
  H      -5.986412     -6.744578      1.918257
  H      -1.452263     -5.402280      1.872693
  H      -2.936689     -4.984794      1.005295
  H      -2.602332     -6.600674      3.587781
  H      -3.298875     -7.176949      2.046028
  C      -0.580186     -2.960516      1.805837
  C      -2.003533     -2.721336      2.315686
  C      -2.898681     -2.036467      1.265140
  C      -2.609340     -0.541030      1.068171
  C      -3.684534      0.113343      0.241578
  C      -4.941037      0.377997      0.807577
  C      -5.970691      0.926127      0.049694
  C      -5.783942      1.233048     -1.309576
  C      -6.879218      1.814821     -2.115319
  C      -6.619804      2.796040     -3.087821
  C      -7.653695      3.344365     -3.845587
  C      -8.970808      2.923735     -3.647859
  C      -9.243783      1.949469     -2.684936
  C      -8.209641      1.401303     -1.927538
  C      -4.525900      0.969554     -1.875172
  C      -3.497325      0.418579     -1.111797
  C      -7.787164     -2.035194      2.225290
  C      -6.914785     -2.455110      3.412670
  C      -7.797914     -2.784373      4.644260
  C      -6.976367     -3.168033      5.877805
  C      -7.581934     -4.151292      6.835431
  C      -8.176126     -5.341563      6.387482
  C      -8.627434     -6.307226      7.281129
  C      -8.509274     -6.122988      8.669637
  C      -8.943328     -7.168748      9.617677
  C      -8.784745     -8.529949      9.304463
  C      -9.150436     -9.522234     10.213093
  C      -9.686379     -9.174702     11.455498
  C      -9.856508     -7.826420     11.777123
  C      -9.490190     -6.835547     10.868563
  C      -7.936630     -4.923185      9.121356
  C      -7.484870     -3.960676      8.221135
  C      -1.690784     -4.801775      6.800447
  C      -3.188133     -4.474967      6.885600
  C      -3.829368     -4.914290      8.226089
  C      -3.293255     -6.200126      8.885241
  C      -4.073459     -6.546130     10.126066
  C      -3.808500     -5.897761     11.341091
  C      -4.558323     -6.168171     12.482673
  C      -5.600418     -7.110864     12.454969
  C      -6.399051     -7.402060     13.664977
  C      -6.823630     -8.710387     13.952267
  C      -7.575292     -8.985272     15.093521
  C      -7.920311     -7.957195     15.974441
  C      -7.511152     -6.650562     15.698161
  C      -6.758949     -6.376629     14.556349
  C      -5.859524     -7.768437     11.241984
  C      -5.114506     -7.482949     10.100071
  H       0.017199     -3.509941      2.547595
  H      -0.082604     -1.998143      1.620960
  H      -0.569887     -3.525422      0.862166
  H      -1.931021     -2.030759      3.171527
  H      -3.939362     -2.141137      1.609115
  H      -2.830627     -2.557777      0.295176
  H      -1.624493     -0.386766      0.601659
  H      -2.577263     -0.062817      2.062363
  H      -5.111384      0.150252      1.863121
  H      -6.931108      1.142508      0.520803
  H      -5.596610      3.146764     -3.232574
  H      -7.430953      4.111867     -4.588739
  H      -9.779958      3.353105     -4.240305
  H     -10.268360      1.608031     -2.528059
  H      -8.428081      0.625986     -1.191126
  H      -4.360339      1.179863     -2.933242
  H      -2.530506      0.211929     -1.577039
  H      -8.553071     -2.787726      1.986926
  H      -7.170523     -1.866931      1.330625
  H      -8.309186     -1.096007      2.459162
  H      -6.286306     -1.591114      3.681888
  H      -8.497108     -3.591286      4.375050
  H      -8.417884     -1.900576      4.862271
  H      -6.638161     -2.269482      6.413219
  H      -6.044382     -3.640996      5.482168
  H      -8.284132     -5.523479      5.315923
  H      -9.093722     -7.217094      6.899008
  H      -8.330932     -8.808342      8.351521
  H      -9.002222    -10.572487      9.955988
  H      -9.964659     -9.949240     12.171412
  H     -10.277555     -7.543950     12.742691
  H      -9.634439     -5.785553     11.126841
  H      -7.801147     -4.762913     10.192147
  H      -7.014773     -3.049695      8.598133
  H      -1.283587     -4.413619      5.856371
  H      -1.143553     -4.336321      7.633982
  H      -1.498669     -5.883458      6.838649
  H      -3.275768     -3.379171      6.852027
  H      -3.690963     -4.093091      8.947844
  H      -4.916608     -5.004297      8.080236
  H      -2.235734     -6.053925      9.154576
  H      -3.327358     -7.045302      8.182247
  H      -2.992795     -5.172228     11.392643
  H      -4.317615     -5.662332     13.419545
  H      -6.546049     -9.520925     13.276825
  H      -7.886645    -10.010447     15.301510
  H      -8.507014     -8.172399     16.868689
  H      -7.785000     -5.837772     16.373004
  H      -6.459141     -5.350368     14.337403
  H      -6.677517     -8.487147     11.184875
  H      -5.354098     -7.992626      9.163583
  N      -3.982041     -2.180329      4.684766
  N      -3.906821     -1.033466      5.186269
  H      -3.196159     -0.439063      4.731980
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.215085225239
  N      -2.627004     -3.841128      2.840555
  C      -2.512987     -5.064177      1.985392
  C      -3.207672     -6.247370      2.679728
  N      -4.547909     -5.809669      3.227895
  C      -5.603664     -5.671430      2.151950
  C      -6.669287     -4.634888      2.569803
  N      -6.012592     -3.417289      3.158381
  Mo     -4.222922     -3.725787      4.107629
  N      -3.874333     -4.894660      5.743487
  C      -4.157962     -6.359899      5.645848
  C      -4.998254     -6.667204      4.386034
  H      -4.752478     -6.707695      6.511832
  H      -3.224304     -6.960153      5.654474
  H      -6.047148     -6.403665      4.586713
  H      -4.958832     -7.739172      4.120086
  H      -7.254685     -4.380849      1.667816
  H      -7.390907     -5.092746      3.276736
  H      -5.089417     -5.312491      1.249508
  H      -6.061537     -6.650026      1.921494
  H      -1.457382     -5.344817      1.820310
  H      -2.948890     -4.898804      0.977688
  H      -2.601298     -6.560831      3.540562
  H      -3.326509     -7.110829      2.001244
  C      -0.534171     -2.920453      1.740800
  C      -1.944192     -2.640023      2.267548
  C      -2.841493     -1.960377      1.208918
  C      -2.546256     -0.476100      0.959420
  C      -3.637525      0.142824      0.123772
  C      -4.893349      0.419731      0.692560
  C      -5.934287      0.934702     -0.076207
  C      -5.761947      1.194836     -1.448226
  C      -6.868929      1.740923     -2.264129
  C      -6.624983      2.689586     -3.274060
  C      -7.670634      3.204595     -4.041881
  C      -8.984371      2.782229     -3.816868
  C      -9.241948      1.839942     -2.816497
  C      -8.195901      1.325266     -2.049128
  C      -4.506653      0.918751     -2.016326
  C      -3.466298      0.400838     -1.243034
  C      -7.856319     -1.893263      2.355378
  C      -6.967496     -2.330762      3.523868
  C      -7.831261     -2.685312      4.771295
  C      -6.994781     -3.087927      5.998408
  C      -7.595186     -4.091324      6.940478
  C      -8.191178     -5.270058      6.461696
  C      -8.642442     -6.260990      7.328356
  C      -8.520957     -6.117607      8.721459
  C      -8.957040     -7.193851      9.635480
  C      -8.805022     -8.545349      9.273942
  C      -9.173681     -9.568656     10.148645
  C      -9.705922     -9.262697     11.404929
  C      -9.869717     -7.924514     11.774534
  C      -9.500650     -6.902394     10.899478
  C      -7.944698     -4.929988      9.206947
  C      -7.494267     -3.939169      8.332200
  C      -1.646625     -4.841234      6.864210
  C      -3.137724     -4.487279      6.971554
  C      -3.781467     -4.962851      8.300796
  C      -3.279619     -6.281598      8.920522
  C      -4.070287     -6.632235     10.154942
  C      -3.779368     -6.017693     11.383395
  C      -4.533336     -6.286258     12.524413
  C      -5.606655     -7.193472     12.483148
  C      -6.410394     -7.483282     13.691087
  C      -6.877284     -8.783754     13.954028
  C      -7.634308     -9.057429     15.093812
  C      -7.942449     -8.035674     15.997482
  C      -7.490824     -6.736509     15.745591
  C      -6.733183     -6.464042     14.605193
  C      -5.892788     -7.817635     11.257732
  C      -5.143316     -7.534437     10.115123
  H       0.063368     -3.467370      2.485352
  H      -0.019641     -1.972297      1.528086
  H      -0.550902     -3.505450      0.808710
  H      -1.841107     -1.933489      3.107739
  H      -3.878864     -2.036454      1.568291
  H      -2.791831     -2.512404      0.254310
  H      -1.567815     -0.336300      0.474002
  H      -2.499518      0.033945      1.937523
  H      -5.056942      0.226702      1.757049
  H      -6.892760      1.161016      0.395927
  H      -5.604951      3.041874     -3.440955
  H      -7.459808      3.947097     -4.814256
  H      -9.802337      3.185256     -4.416851
  H     -10.263248      1.497364     -2.637829
  H      -8.402529      0.574629     -1.283282
  H      -4.352137      1.092268     -3.083451
  H      -2.502260      0.183705     -1.710856
  H      -8.623095     -2.644225      2.111632
  H      -7.246008     -1.705522      1.458062
  H      -8.378529     -0.959737      2.612820
  H      -6.340718     -1.466679      3.797584
  H      -8.529886     -3.492295      4.497903
  H      -8.451874     -1.807211      5.010900
  H      -6.654178     -2.198274      6.547401
  H      -6.062506     -3.555523      5.589227
  H      -8.301803     -5.421840      5.385025
  H      -9.110819     -7.159506      6.920706
  H      -8.354795     -8.792409      8.310219
  H      -9.030785    -10.610440      9.853986
  H      -9.986376    -10.061216     12.094057
  H     -10.288095     -7.674427     12.751082
  H      -9.640469     -5.860762     11.194854
  H      -7.806600     -4.801057     10.282525
  H      -7.022594     -3.038893      8.734095
  H      -1.236453     -4.423614      5.933464
  H      -1.085437     -4.420434      7.712750
  H      -1.476560     -5.927925      6.857708
  H      -3.203285     -3.389235      6.983896
  H      -3.618474     -4.169099      9.048086
  H      -4.871973     -5.022231      8.157814
  H      -2.217745     -6.173852      9.192009
  H      -3.339263     -7.106327      8.194253
  H      -2.939435     -5.320257     11.445720
  H      -4.271671     -5.807353     13.470551
  H      -6.628746     -9.589665     13.260751
  H      -7.978757    -10.076400     15.282453
  H      -8.533123     -8.249680     16.890167
  H      -7.735425     -5.928573     16.438282
  H      -6.400255     -5.443281     14.405696
  H      -6.734731     -8.507537     11.192773
  H      -5.404364     -8.017319      9.169269
  N      -3.958719     -2.071915      4.759818
  N      -3.869412     -0.923087      5.274971
  H      -3.162393     -0.324689      4.814323
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.217773108842
  N      -2.600846     -3.863186      2.820690
  C      -2.492007     -5.082288      1.968016
  C      -3.180544     -6.265563      2.664052
  N      -4.518004     -5.835377      3.209457
  C      -5.570557     -5.694099      2.139406
  C      -6.636846     -4.664768      2.562600
  N      -5.987466     -3.449890      3.150519
  Mo     -4.193509     -3.744232      4.087430
  N      -3.856288     -4.908713      5.723535
  C      -4.128529     -6.370681      5.625095
  C      -4.966436     -6.683269      4.368586
  H      -4.721245     -6.720684      6.491447
  H      -3.191126     -6.963985      5.635506
  H      -6.015370     -6.419411      4.566438
  H      -4.926744     -7.756484      4.107693
  H      -7.224560     -4.408104      1.663087
  H      -7.356017     -5.126539      3.268933
  H      -5.057117     -5.331576      1.238314
  H      -6.025690     -6.673209      1.905927
  H      -1.436668     -5.360738      1.798253
  H      -2.932036     -4.916960      0.962462
  H      -2.574333     -6.578645      3.524687
  H      -3.296687     -7.129298      1.985517
  C      -0.514689     -2.935584      1.721840
  C      -1.925162     -2.662092      2.248317
  C      -2.826974     -1.984663      1.194820
  C      -2.533949     -0.499194      0.949601
  C      -3.635474      0.127892      0.133968
  C      -4.882559      0.399865      0.723266
  C      -5.934130      0.921532     -0.025178
  C      -5.781816      1.193802     -1.397123
  C      -6.900267      1.748019     -2.191594
  C      -6.668374      2.695861     -3.204497
  C      -7.724441      3.218690     -3.951578
  C      -9.037188      2.805571     -3.702654
  C      -9.283085      1.864331     -2.699312
  C      -8.226644      1.341602     -1.952757
  C      -4.534704      0.922950     -1.985511
  C      -3.483597      0.398290     -1.232386
  C      -7.817006     -1.927726      2.326872
  C      -6.940676     -2.362565      3.504928
  C      -7.815716     -2.711503      4.742452
  C      -6.991772     -3.099745      5.980873
  C      -7.598200     -4.093549      6.928550
  C      -8.183940     -5.280167      6.459120
  C      -8.632665     -6.264140      7.333514
  C      -8.518811     -6.105663      8.724894
  C      -8.946800     -7.175784      9.648850
  C      -8.790090     -8.528022      9.299070
  C      -9.145776     -9.544298     10.185820
  C      -9.667898     -9.230718     11.443505
  C      -9.835400     -7.891966     11.801990
  C      -9.481257     -6.876905     10.914120
  C      -7.954556     -4.909655      9.199813
  C      -7.506867     -3.925828      8.317863
  C      -1.646848     -4.826563      6.871328
  C      -3.142048     -4.487535      6.957340
  C      -3.798005     -4.963163      8.279306
  C      -3.286813     -6.270262      8.912800
  C      -4.081252     -6.621459     10.143276
  C      -3.812817     -5.988715     11.366547
  C      -4.574989     -6.253994     12.501368
  C      -5.634080     -7.176447     12.459270
  C      -6.450516     -7.458407     13.659522
  C      -6.919786     -8.756479     13.926647
  C      -7.692110     -9.022062     15.056722
  C      -8.013431     -7.994759     15.946831
  C      -7.559336     -6.698089     15.691053
  C      -6.786881     -6.433573     14.560184
  C      -5.895280     -7.820593     11.239535
  C      -5.138075     -7.540194     10.102994
  H       0.086226     -3.476498      2.467204
  H      -0.005252     -1.986108      1.505578
  H      -0.528152     -3.522278      0.791521
  H      -1.825594     -1.957676      3.090251
  H      -3.862974     -2.062331      1.557889
  H      -2.783983     -2.533845      0.238731
  H      -1.560870     -0.355718      0.454731
  H      -2.474686      0.004095      1.930541
  H      -5.029538      0.199375      1.788711
  H      -6.884920      1.144936      0.463630
  H      -5.648998      3.042147     -3.389452
  H      -7.522382      3.960842     -4.726163
  H      -9.863513      3.214996     -4.286473
  H     -10.303739      1.528394     -2.502277
  H      -8.424887      0.591139     -1.185135
  H      -4.395360      1.105604     -3.053058
  H      -2.526390      0.185208     -1.715926
  H      -8.581681     -2.678188      2.076942
  H      -7.198728     -1.741445      1.435516
  H      -8.341831     -0.994104      2.576585
  H      -6.312492     -1.500591      3.781359
  H      -8.509822     -3.521404      4.467786
  H      -8.442581     -1.834247      4.968317
  H      -6.651843     -2.204366      6.520586
  H      -6.058774     -3.574126      5.587632
  H      -8.287361     -5.443523      5.384270
  H      -9.092867     -7.169302      6.933437
  H      -8.344536     -8.780764      8.335479
  H      -8.998776    -10.586666      9.900206
  H      -9.936172    -10.023843     12.143049
  H     -10.244000     -7.635874     12.780533
  H      -9.623145     -5.834719     11.201699
  H      -7.822643     -4.768267     10.273752
  H      -7.042268     -3.019272      8.712196
  H      -1.225649     -4.405532      5.947037
  H      -1.101516     -4.401149      7.727712
  H      -1.466659     -5.910854      6.868302
  H      -3.220800     -3.390934      6.961307
  H      -3.654139     -4.163769      9.024050
  H      -4.886114     -5.034023      8.125431
  H      -2.228410     -6.148657      9.190485
  H      -3.328264     -7.100959      8.193082
  H      -2.985254     -5.277870     11.429114
  H      -4.331420     -5.759399     13.443493
  H      -6.661901     -9.566932     13.243976
  H      -8.038152    -10.039410     15.248555
  H      -8.616044     -8.202605     16.832210
  H      -7.814551     -5.885471     16.372729
  H      -6.454064     -5.414242     14.356498
  H      -6.726542     -8.521900     11.172214
  H      -5.382015     -8.036765      9.160445
  N      -3.933799     -2.084036      4.737603
  N      -3.852639     -0.932833      5.252291
  H      -3.135945     -0.342828      4.798276
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.220693597214
  N      -2.580523     -3.896779      2.791238
  C      -2.473410     -5.107777      1.937680
  C      -3.150405     -6.295297      2.631867
  N      -4.485298     -5.879602      3.177230
  C      -5.536043     -5.738441      2.114767
  C      -6.606179     -4.721063      2.543490
  N      -5.969036     -3.508035      3.131816
  Mo     -4.170457     -3.781737      4.054808
  N      -3.844835     -4.939114      5.690897
  C      -4.092885     -6.398989      5.589748
  C      -4.925637     -6.721451      4.336442
  H      -4.679585     -6.758262      6.456307
  H      -3.145901     -6.976474      5.599595
  H      -5.976494     -6.464395      4.531846
  H      -4.878249     -7.795482      4.080549
  H      -7.196888     -4.463304      1.646580
  H      -7.320842     -5.190147      3.249149
  H      -5.025908     -5.369157      1.214665
  H      -5.985153     -6.719456      1.877476
  H      -1.417567     -5.379909      1.761732
  H      -2.919157     -4.940679      0.935238
  H      -2.541810     -6.607992      3.490820
  H      -3.260601     -7.157675      1.950594
  C      -0.498847     -2.958157      1.705490
  C      -1.911339     -2.692772      2.228411
  C      -2.812761     -2.009683      1.180730
  C      -2.514924     -0.522980      0.947653
  C      -3.624034      0.122978      0.157890
  C      -4.859499      0.393466      0.771295
  C      -5.919758      0.931789      0.048327
  C      -5.787955      1.223718     -1.321598
  C      -6.915766      1.795512     -2.089523
  C      -6.693218      2.746976     -3.099893
  C      -7.757637      3.285405     -3.822722
  C      -9.069912      2.884763     -3.552119
  C      -9.306848      1.940457     -2.550938
  C      -8.242087      1.402112     -1.828529
  C      -4.551637      0.955194     -1.933688
  C      -3.491952      0.413371     -1.206050
  C      -7.783156     -1.986244      2.285178
  C      -6.923116     -2.422197      3.474592
  C      -7.813366     -2.771494      4.697578
  C      -7.005193     -3.147990      5.948498
  C      -7.619457     -4.141788      6.891198
  C      -8.188762     -5.334499      6.415985
  C      -8.639050     -6.321383      7.286106
  C      -8.540835     -6.161715      8.678835
  C      -8.966495     -7.236905      9.598720
  C      -8.814205     -8.586682      9.239145
  C      -9.167665     -9.607567     10.120801
  C      -9.680727     -9.301502     11.384566
  C      -9.843388     -7.965447     11.753422
  C      -9.494189     -6.945766     10.869422
  C      -7.992084     -4.960382      9.158715
  C      -7.545144     -3.972186      8.281272
  C      -1.660382     -4.817738      6.875772
  C      -3.160665     -4.496686      6.931428
  C      -3.834091     -4.962077      8.246767
  C      -3.320784     -6.255188      8.904799
  C      -4.106620     -6.579337     10.146147
  C      -3.831804     -5.919295     11.352232
  C      -4.585084     -6.160299     12.496903
  C      -5.642720     -7.083889     12.482228
  C      -6.450774     -7.339575     13.693045
  C      -6.932278     -8.627893     13.981305
  C      -7.698410     -8.868547     15.119926
  C      -8.000787     -7.825652     15.998840
  C      -7.533027     -6.538650     15.723341
  C      -6.767313     -6.299045     14.583329
  C      -5.910894     -7.753669     11.279147
  C      -5.161510     -7.498670     10.132966
  H       0.103327     -3.495897      2.451635
  H       0.006243     -2.006626      1.490305
  H      -0.506415     -3.543642      0.774892
  H      -1.817506     -1.995013      3.076141
  H      -3.848895     -2.087017      1.544355
  H      -2.775082     -2.551861      0.220882
  H      -1.547639     -0.378650      0.441854
  H      -2.438544     -0.031952      1.933770
  H      -4.989310      0.179754      1.836279
  H      -6.860744      1.153931      0.556485
  H      -5.674015      3.084356     -3.301410
  H      -7.562065      4.030253     -4.595526
  H      -9.902904      3.306295     -4.117228
  H     -10.327163      1.613801     -2.337215
  H      -8.434204      0.648463     -1.063472
  H      -4.427940      1.152475     -3.000414
  H      -2.543757      0.202178     -1.708096
  H      -8.544397     -2.736178      2.023605
  H      -7.154025     -1.797817      1.402310
  H      -8.312399     -1.053667      2.528891
  H      -6.295455     -1.562828      3.759713
  H      -8.498808     -3.586236      4.415961
  H      -8.450814     -1.898356      4.910318
  H      -6.672682     -2.249296      6.486451
  H      -6.068888     -3.623377      5.572143
  H      -8.277427     -5.499858      5.339850
  H      -9.087093     -7.230958      6.881400
  H      -8.374195     -8.833768      8.270996
  H      -9.023967    -10.648005      9.826946
  H      -9.944540    -10.098264     12.081455
  H     -10.243047     -7.715316     12.737897
  H      -9.633604     -5.905417     11.165087
  H      -7.872692     -4.816744     10.233968
  H      -7.092405     -3.061202      8.680029
  H      -1.224883     -4.396257      5.958392
  H      -1.136030     -4.382919      7.740604
  H      -1.467536     -5.899400      6.881325
  H      -3.254092     -3.401725      6.919181
  H      -3.707334     -4.152796      8.983400
  H      -4.919833     -5.040771      8.080266
  H      -2.261136     -6.128275      9.174374
  H      -3.362808     -7.100402      8.203932
  H      -3.005072     -5.207299     11.393685
  H      -4.335084     -5.645847     13.425937
  H      -6.690022     -9.450785     13.307228
  H      -8.054760     -9.878813     15.327289
  H      -8.598410     -8.014162     16.891431
  H      -7.772564     -5.713659     16.396662
  H      -6.425034     -5.286572     14.363899
  H      -6.742707     -8.454675     11.230997
  H      -5.411268     -8.015118      9.203339
  N      -3.927401     -2.122940      4.704581
  N      -3.861702     -0.971294      5.220673
  H      -3.124040     -0.390769      4.789356
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.222170193824
  N      -2.569142     -3.915257      2.769613
  C      -2.466510     -5.123852      1.917127
  C      -3.136403     -6.311224      2.615187
  N      -4.467674     -5.899990      3.164930
  C      -5.521464     -5.761100      2.109184
  C      -6.591231     -4.747636      2.541500
  N      -5.956797     -3.534853      3.125094
  Mo     -4.153584     -3.798450      4.036503
  N      -3.830723     -4.948030      5.674132
  C      -4.066308     -6.407006      5.575636
  C      -4.900300     -6.737104      4.327069
  H      -4.647140     -6.769490      6.444733
  H      -3.114267     -6.976161      5.583297
  H      -5.951596     -6.483312      4.524569
  H      -4.849550     -7.812084      4.075807
  H      -7.186534     -4.491642      1.647057
  H      -7.301469     -5.217975      3.250798
  H      -5.016116     -5.391000      1.206556
  H      -5.969692     -6.743115      1.873950
  H      -1.411172     -5.394250      1.734709
  H      -2.918854     -4.957618      0.917444
  H      -2.523019     -6.622192      3.471430
  H      -3.246949     -7.174293      1.934576
  C      -0.491638     -2.975786      1.681391
  C      -1.902844     -2.711178      2.208010
  C      -2.806428     -2.024934      1.165119
  C      -2.503122     -0.538621      0.933252
  C      -3.618185      0.117056      0.159888
  C      -4.844011      0.392173      0.790649
  C      -5.910922      0.938600      0.083483
  C      -5.795600      1.234595     -1.287590
  C      -6.931064      1.813233     -2.039405
  C      -6.716644      2.762388     -3.054583
  C      -7.788153      3.306033     -3.763277
  C      -9.099698      2.913135     -3.473620
  C      -9.328722      1.971557     -2.467183
  C      -8.256832      1.427968     -1.758963
  C      -4.568420      0.962147     -1.916783
  C      -3.502074      0.412154     -1.204879
  C      -7.765847     -2.013405      2.271076
  C      -6.909758     -2.448768      3.463496
  C      -7.803099     -2.796057      4.683379
  C      -6.996833     -3.162540      5.937497
  C      -7.609450     -4.151188      6.886859
  C      -8.172236     -5.350432      6.420348
  C      -8.616542     -6.333641      7.297601
  C      -8.517115     -6.164457      8.689032
  C      -8.933131     -7.236772      9.616995
  C      -8.780387     -8.587846      9.262458
  C      -9.123026     -9.605948     10.151903
  C      -9.625496     -9.295943     11.418746
  C      -9.789127     -7.958627     11.782642
  C      -9.451037     -6.941769     10.890729
  C      -7.974745     -4.956708      9.159756
  C      -7.535064     -3.971708      8.275405
  C      -1.661576     -4.799822      6.883304
  C      -3.165540     -4.492129      6.918952
  C      -3.852237     -4.955217      8.228330
  C      -3.337609     -6.240888      8.899495
  C      -4.131511     -6.560666     10.136890
  C      -3.870772     -5.889927     11.340548
  C      -4.631317     -6.128430     12.481020
  C      -5.682859     -7.059516     12.464440
  C      -6.498988     -7.312919     13.670463
  C      -6.981625     -8.600934     13.958854
  C      -7.756622     -8.839417     15.091971
  C      -8.066790     -7.794624     15.965520
  C      -7.597339     -6.508025     15.690411
  C      -6.823006     -6.270555     14.555757
  C      -5.937114     -7.739193     11.263603
  C      -5.180252     -7.487178     10.121714
  H       0.112901     -3.512189      2.426520
  H       0.012375     -2.023928      1.463677
  H      -0.500970     -3.562212      0.751215
  H      -1.807391     -2.015247      3.057288
  H      -3.841470     -2.099129      1.533516
  H      -2.775722     -2.566038      0.204071
  H      -1.540988     -0.397836      0.416292
  H      -2.411932     -0.051297      1.920412
  H      -4.960679      0.175633      1.856927
  H      -6.844105      1.163621      0.605095
  H      -5.697832      3.093863     -3.271105
  H      -7.598436      4.048751     -4.540329
  H      -9.938294      3.338556     -4.027822
  H     -10.348473      1.650903     -2.238536
  H      -8.443336      0.675966     -0.990174
  H      -4.457447      1.162132     -2.984790
  H      -2.561502      0.197755     -1.720315
  H      -8.526817     -2.762995      2.008065
  H      -7.134566     -1.826154      1.389749
  H      -8.295411     -1.080307      2.512280
  H      -6.281392     -1.590238      3.749436
  H      -8.484254     -3.614987      4.403309
  H      -8.445418     -1.924768      4.889873
  H      -6.666275     -2.259273      6.469307
  H      -6.060688     -3.640058      5.566466
  H      -8.259601     -5.524170      5.345573
  H      -9.059686     -7.248555      6.899463
  H      -8.348235     -8.838087      8.291847
  H      -8.978870    -10.647405      9.861551
  H      -9.880326    -10.090491     12.121910
  H     -10.179790     -7.705465     12.769857
  H      -9.591442     -5.900480     11.182869
  H      -7.854493     -4.805023     10.233658
  H      -7.086879     -3.055566      8.667541
  H      -1.217384     -4.376941      5.970403
  H      -1.151717     -4.358472      7.753937
  H      -1.459509     -5.879908      6.893547
  H      -3.269086     -3.398124      6.898339
  H      -3.740685     -4.140965      8.962676
  H      -4.935721     -5.042255      8.049376
  H      -2.280405     -6.106730      9.176048
  H      -3.369630     -7.091436      8.203885
  H      -3.048870     -5.171984     11.383619
  H      -4.391479     -5.606186     13.408606
  H      -6.733717     -9.425438     13.289036
  H      -8.114123     -9.849528     15.299089
  H      -8.671347     -7.981459     16.853930
  H      -7.842382     -5.681537     16.359763
  H      -6.479951     -5.258138     14.336398
  H      -6.763882     -8.446515     11.213417
  H      -5.419142     -8.011987      9.193686
  N      -3.913278     -2.140318      4.681020
  N      -3.851615     -0.988326      5.194549
  H      -3.099520     -0.416619      4.776666
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.224172573164
  N      -2.552321     -3.937430      2.741563
  C      -2.449445     -5.141743      1.893061
  C      -3.105163     -6.330734      2.596237
  N      -4.433870     -5.932868      3.146722
  C      -5.488492     -5.804540      2.098849
  C      -6.563199     -4.801972      2.530583
  N      -5.941042     -3.585906      3.105161
  Mo     -4.133836     -3.820501      4.004947
  N      -3.821419     -4.950830      5.649462
  C      -4.022306     -6.409757      5.555508
  C      -4.852866     -6.760622      4.313896
  H      -4.591836     -6.782130      6.427717
  H      -3.057002     -6.956187      5.562380
  H      -5.906688     -6.517807      4.510669
  H      -4.789762     -7.837387      4.073574
  H      -7.163445     -4.553689      1.637679
  H      -7.267002     -5.275742      3.243843
  H      -4.989291     -5.432867      1.193473
  H      -5.929575     -6.790809      1.867274
  H      -1.393543     -5.405097      1.704387
  H      -2.908938     -4.979889      0.896088
  H      -2.486635     -6.635096      3.450923
  H      -3.209154     -7.196356      1.917718
  C      -0.476911     -2.989345      1.666233
  C      -1.891588     -2.731594      2.186071
  C      -2.792339     -2.044140      1.142946
  C      -2.487171     -0.556411      0.919508
  C      -3.606389      0.111635      0.164118
  C      -4.825559      0.380003      0.808736
  C      -5.898108      0.934961      0.118154
  C      -5.794791      1.248112     -1.249372
  C      -6.936507      1.834324     -1.984646
  C      -6.731869      2.788234     -2.996430
  C      -7.808853      3.336990     -3.691490
  C      -9.116371      2.944709     -3.391715
  C      -9.335875      1.999047     -2.388029
  C      -8.258584      1.450385     -1.693346
  C      -4.573323      0.983954     -1.891739
  C      -3.501712      0.424336     -1.196728
  C      -7.735372     -2.072153      2.215515
  C      -6.895880     -2.499455      3.423067
  C      -7.803743     -2.839733      4.631441
  C      -7.010712     -3.179483      5.901312
  C      -7.630194     -4.150518      6.865102
  C      -8.172872     -5.366827      6.419431
  C      -8.622900     -6.330393      7.313739
  C      -8.550365     -6.123228      8.702340
  C      -8.974341     -7.171871      9.650155
  C      -8.811011     -8.530052      9.333861
  C      -9.159418     -9.524574     10.242946
  C      -9.678998     -9.183725     11.491579
  C      -9.854145     -7.839224     11.817335
  C      -9.509715     -6.846157     10.906085
  C      -8.027053     -4.899205      9.151376
  C      -7.581018     -3.934642      8.250129
  C      -1.684700     -4.726560      6.899202
  C      -3.198302     -4.465456      6.902736
  C      -3.898099     -4.941754      8.200655
  C      -3.351337     -6.204374      8.888505
  C      -4.142071     -6.538440     10.125092
  C      -3.912649     -5.843967     11.321901
  C      -4.666893     -6.101606     12.462799
  C      -5.680380     -7.076265     12.454239
  C      -6.486842     -7.352160     13.662611
  C      -6.926932     -8.652362     13.956238
  C      -7.693212     -8.911949     15.091033
  C      -8.036813     -7.876772     15.961856
  C      -7.608945     -6.578486     15.682399
  C      -6.843686     -6.319662     14.545828
  C      -5.904202     -7.778104     11.259451
  C      -5.154185     -7.506820     10.116880
  H       0.127917     -3.519032      2.416004
  H       0.022067     -2.035371      1.446198
  H      -0.478259     -3.579137      0.738013
  H      -1.803827     -2.037957      3.038172
  H      -3.828376     -2.119557      1.508261
  H      -2.760972     -2.581091      0.180012
  H      -1.529499     -0.414133      0.395500
  H      -2.384737     -0.077996      1.909588
  H      -4.931989      0.151413      1.872984
  H      -6.825939      1.153554      0.650668
  H      -5.716192      3.119614     -3.220753
  H      -7.626127      4.083174     -4.466188
  H      -9.959326      3.373768     -3.935558
  H     -10.352403      1.678593     -2.151660
  H      -8.438325      0.694329     -0.927666
  H      -4.471252      1.196750     -2.957533
  H      -2.566324      0.215910     -1.722816
  H      -8.491839     -2.823643      1.946205
  H      -7.092934     -1.889031      1.341810
  H      -8.269986     -1.138449      2.443725
  H      -6.270077     -1.640044      3.711787
  H      -8.472939     -3.668830      4.352713
  H      -8.459193     -1.972572      4.816722
  H      -6.688882     -2.263779      6.417595
  H      -6.069860     -3.662569      5.551282
  H      -8.240178     -5.569045      5.347982
  H      -9.051934     -7.258446      6.931027
  H      -8.365438     -8.804210      8.378166
  H      -9.006416    -10.571766      9.982026
  H      -9.938053     -9.959620     12.210386
  H     -10.257138     -7.561962     12.790558
  H      -9.659455     -5.799336     11.168765
  H      -7.927390     -4.717181     10.222935
  H      -7.148762     -3.004332      8.626386
  H      -1.232003     -4.290305      5.996427
  H      -1.207573     -4.270499      7.781133
  H      -1.450228     -5.800805      6.912669
  H      -3.335997     -3.374749      6.871424
  H      -3.828747     -4.118636      8.932235
  H      -4.974983     -5.065357      8.003234
  H      -2.300186     -6.035800      9.169417
  H      -3.351383     -7.063297      8.200691
  H      -3.118580     -5.093509     11.359805
  H      -4.449234     -5.561453     13.385726
  H      -6.652954     -9.469547     13.289011
  H      -8.017742     -9.931301     15.301596
  H      -8.634461     -8.080221     16.851802
  H      -7.879625     -5.759405     16.349705
  H      -6.534038     -5.298279     14.323195
  H      -6.702137     -8.519878     11.213703
  H      -5.368367     -8.051299      9.194053
  N      -3.909833     -2.156992      4.636900
  N      -3.863616     -1.001120      5.143809
  H      -3.084293     -0.444779      4.757630
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.226327146624
  N      -2.528161     -3.970145      2.703506
  C      -2.435849     -5.164324      1.849143
  C      -3.080734     -6.356658      2.551102
  N      -4.401301     -5.967980      3.113602
  C      -5.462604     -5.834613      2.080322
  C      -6.533727     -4.838657      2.527208
  N      -5.912883     -3.628796      3.099851
  Mo     -4.099028     -3.855040      3.971275
  N      -3.798072     -4.977936      5.613216
  C      -3.973135     -6.433889      5.515634
  C      -4.806451     -6.792110      4.281618
  H      -4.527816     -6.819434      6.391296
  H      -2.998133     -6.962656      5.511320
  H      -5.860605     -6.555854      4.484903
  H      -4.737807     -7.869775      4.044827
  H      -7.143917     -4.586902      1.641511
  H      -7.228816     -5.318082      3.245314
  H      -4.973392     -5.456431      1.172159
  H      -5.904918     -6.819977      1.845677
  H      -1.382037     -5.425951      1.645302
  H      -2.907973     -4.996496      0.858928
  H      -2.452520     -6.665152      3.397804
  H      -3.186933     -7.218708      1.867523
  C      -0.457446     -3.010521      1.636479
  C      -1.872329     -2.760980      2.159411
  C      -2.774908     -2.064949      1.124817
  C      -2.466489     -0.575681      0.913678
  C      -3.595925      0.108417      0.188811
  C      -4.802130      0.369511      0.859385
  C      -5.887311      0.933080      0.196052
  C      -5.809745      1.263883     -1.169065
  C      -6.966350      1.854894     -1.877119
  C      -6.783806      2.815073     -2.887341
  C      -7.874845      3.366182     -3.558476
  C      -9.174871      2.970363     -3.236024
  C      -9.372579      2.018993     -2.233234
  C      -8.281272      1.468004     -1.562436
  C      -4.599754      1.009871     -1.836367
  C      -3.515725      0.440665     -1.168836
  C      -7.683275     -2.096452      2.200441
  C      -6.859880     -2.538454      3.413526
  C      -7.781083     -2.879148      4.609045
  C      -6.999558     -3.216602      5.884185
  C      -7.629606     -4.184597      6.844895
  C      -8.164688     -5.403096      6.397439
  C      -8.617249     -6.367426      7.290142
  C      -8.552482     -6.160830      8.679240
  C      -8.970462     -7.214712      9.625953
  C      -8.810319     -8.571915      9.300436
  C      -9.149949     -9.572501     10.207894
  C      -9.656566     -9.239132     11.465312
  C      -9.828668     -7.895836     11.800873
  C      -9.494316     -6.896772     10.890542
  C      -8.037462     -4.934247      9.129319
  C      -7.591437     -3.967658      8.229703
  C      -1.691652     -4.717553      6.899854
  C      -3.206990     -4.475836      6.872231
  C      -3.924798     -4.947330      8.161270
  C      -3.379079     -6.197220      8.872970
  C      -4.170552     -6.507095     10.114628
  C      -3.944432     -5.788465     11.297357
  C      -4.701038     -6.022610     12.441047
  C      -5.714546     -6.996270     12.449600
  C      -6.526335     -7.245662     13.659594
  C      -6.981372     -8.537194     13.971021
  C      -7.756900     -8.771581     15.104316
  C      -8.095114     -7.719327     15.956482
  C      -7.650941     -6.429670     15.660493
  C      -6.876595     -6.196158     14.525255
  C      -5.934989     -7.721543     11.268708
  C      -5.181887     -7.474559     10.123481
  H       0.150790     -3.539581      2.383476
  H       0.037030     -2.054077      1.418353
  H      -0.457386     -3.596964      0.706582
  H      -1.786271     -2.074762      3.017637
  H      -3.809733     -2.141889      1.492981
  H      -2.749118     -2.593470      0.157345
  H      -1.518338     -0.432269      0.373209
  H      -2.342264     -0.110221      1.907299
  H      -4.888167      0.127373      1.922387
  H      -6.805017      1.143579      0.748530
  H      -5.773944      3.149581     -3.129353
  H      -7.708586      4.116819     -4.332588
  H     -10.028932      3.400945     -3.761355
  H     -10.383252      1.695776     -1.979045
  H      -8.445065      0.706888     -0.798109
  H      -4.516912      1.236056     -2.900971
  H      -2.590630      0.238953     -1.715013
  H      -8.443073     -2.840185      1.918837
  H      -7.031611     -1.912348      1.334115
  H      -8.212918     -1.160713      2.429496
  H      -6.228725     -1.687138      3.713708
  H      -8.445559     -3.709660      4.323776
  H      -8.441340     -2.015073      4.787261
  H      -6.680051     -2.300191      6.400109
  H      -6.059505     -3.704316      5.544682
  H      -8.222037     -5.607058      5.325928
  H      -9.039715     -7.297065      6.905338
  H      -8.373671     -8.841129      8.338026
  H      -8.999437    -10.618660      9.938693
  H      -9.907135    -10.019828     12.183647
  H     -10.219788     -7.624393     12.781948
  H      -9.642498     -5.851205     11.161568
  H      -7.942690     -4.751581     10.200894
  H      -7.164581     -3.036004      8.607793
  H      -1.227651     -4.277589      6.005338
  H      -1.237282     -4.254019      7.789311
  H      -1.443830     -5.788510      6.920249
  H      -3.357439     -3.387810      6.826872
  H      -3.876345     -4.116901      8.885382
  H      -4.996860     -5.081587      7.947510
  H      -2.328159     -6.023878      9.151623
  H      -3.378443     -7.068323      8.201804
  H      -3.151470     -5.037305     11.321731
  H      -4.485439     -5.463693     13.352980
  H      -6.712760     -9.367788     13.318323
  H      -8.093900     -9.784593     15.327903
  H      -8.700420     -7.902877     16.845100
  H      -7.916467     -5.597429     16.313520
  H      -6.555899     -5.180860     14.289122
  H      -6.733959     -8.461799     11.234321
  H      -5.394295     -8.036772      9.211187
  N      -3.876045     -2.196070      4.611861
  N      -3.836954     -1.043099      5.121912
  H      -3.019517     -0.509026      4.785031
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.227553776883
  N      -2.490070     -4.001447      2.667053
  C      -2.398175     -5.191055      1.813572
  C      -3.028404     -6.385957      2.520870
  N      -4.345803     -6.008021      3.089098
  C      -5.410840     -5.884281      2.063814
  C      -6.485620     -4.897418      2.513030
  N      -5.872590     -3.685022      3.077276
  Mo     -4.055482     -3.890619      3.933574
  N      -3.762588     -4.993420      5.581954
  C      -3.907997     -6.449195      5.489929
  C      -4.737530     -6.826529      4.261688
  H      -4.450493     -6.843467      6.368808
  H      -2.922235     -6.957794      5.482251
  H      -5.793875     -6.601876      4.466307
  H      -4.656183     -7.905379      4.034477
  H      -7.102863     -4.653442      1.630391
  H      -7.172239     -5.380779      3.236808
  H      -4.929861     -5.503818      1.152189
  H      -5.847811     -6.873004      1.832650
  H      -1.344727     -5.446002      1.600235
  H      -2.880127     -5.026621      0.827559
  H      -2.391839     -6.688301      3.363440
  H      -3.130480     -7.249717      1.838833
  C      -0.429022     -3.029991      1.596491
  C      -1.842099     -2.788661      2.127964
  C      -2.752439     -2.089465      1.102660
  C      -2.436525     -0.601422      0.885838
  C      -3.583839      0.095271      0.200465
  C      -4.761725      0.372157      0.915453
  C      -5.864697      0.947128      0.290805
  C      -5.834991      1.272087     -1.079627
  C      -7.012406      1.872080     -1.746673
  C      -6.855642      2.816841     -2.779680
  C      -7.967298      3.376803     -3.410647
  C      -9.263109      3.006484     -3.023198
  C      -9.435234      2.070865     -1.996936
  C      -8.323027      1.510297     -1.367284
  C      -4.652832      1.002831     -1.791586
  C      -3.549933      0.424284     -1.161825
  C      -7.630274     -2.153427      2.155814
  C      -6.820120     -2.594333      3.378787
  C      -7.752493     -2.933287      4.564736
  C      -6.979134     -3.257518      5.848089
  C      -7.615106     -4.217712      6.813512
  C      -8.142440     -5.442673      6.374184
  C      -8.603591     -6.397041      7.273109
  C      -8.553181     -6.174922      8.660932
  C      -8.983788     -7.215144      9.615650
  C      -8.836413     -8.576202      9.304031
  C      -9.189939     -9.563408     10.218432
  C      -9.697401     -9.212736     11.469689
  C      -9.856506     -7.865556     11.791824
  C      -9.509067     -6.880001     10.874210
  C      -8.043229     -4.943259      9.102353
  C      -7.590956     -3.985784      8.196485
  C      -1.686480     -4.683185      6.906344
  C      -3.205264     -4.468947      6.845832
  C      -3.941260     -4.938744      8.125346
  C      -3.390405     -6.171953      8.862092
  C      -4.190931     -6.469009     10.101240
  C      -3.984318     -5.727533     11.273808
  C      -4.749242     -5.951174     12.414079
  C      -5.751840     -6.936632     12.429684
  C      -6.571907     -7.175975     13.636189
  C      -7.017274     -8.466658     13.963503
  C      -7.802083     -8.691837     15.092294
  C      -8.159829     -7.630976     15.924126
  C      -7.724610     -6.342193     15.612923
  C      -6.940663     -6.117925     14.482411
  C      -5.953420     -7.683708     11.258543
  C      -5.192065     -7.447360     10.116528
  H       0.186122     -3.556405      2.339718
  H       0.059173     -2.070541      1.376339
  H      -0.431207     -3.615698      0.665942
  H      -1.754604     -2.106090      2.989132
  H      -3.783444     -2.161005      1.484175
  H      -2.741208     -2.619348      0.134606
  H      -1.505125     -0.465792      0.313686
  H      -2.274320     -0.139610      1.876920
  H      -4.810381      0.134989      1.983380
  H      -6.759108      1.169609      0.877767
  H      -5.848486      3.132354     -3.072005
  H      -7.820509      4.114861     -4.203745
  H     -10.133512      3.444494     -3.516399
  H     -10.442781      1.767920     -1.691454
  H      -8.468360      0.761748     -0.583669
  H      -4.606658      1.225024     -2.860823
  H      -2.647254      0.211592     -1.742315
  H      -8.387717     -2.896948      1.867087
  H      -6.969468     -1.971115      1.296028
  H      -8.161896     -1.216841      2.378322
  H      -6.191178     -1.743512      3.684419
  H      -8.407648     -3.770837      4.277888
  H      -8.422009     -2.073526      4.731352
  H      -6.668104     -2.335006      6.358382
  H      -6.036042     -3.745979      5.520805
  H      -8.188413     -5.658724      5.304253
  H      -9.022424     -7.330455      6.893695
  H      -8.400030     -8.859814      8.346542
  H      -9.050115    -10.612652      9.959161
  H      -9.958569     -9.982933     12.193597
  H     -10.247175     -7.580570     12.768412
  H      -9.648452     -5.831403     11.134849
  H      -7.959463     -4.747741     10.172862
  H      -7.170815     -3.048642      8.568773
  H      -1.211999     -4.238663      6.019478
  H      -1.258672     -4.208071      7.803027
  H      -1.420001     -5.749544      6.935495
  H      -3.373568     -3.384389      6.785955
  H      -3.920759     -4.099947      8.841471
  H      -5.006895     -5.092313      7.892569
  H      -2.343464     -5.984463      9.147211
  H      -3.376553     -7.054016      8.204941
  H      -3.199847     -4.966955     11.293106
  H      -4.547828     -5.374715     13.318551
  H      -6.733995     -9.303959     13.326840
  H      -8.131667     -9.704283     15.327970
  H      -8.772789     -7.807207     16.808998
  H      -8.004595     -5.503402     16.250371
  H      -6.627622     -5.103321     14.234277
  H      -6.744416     -8.433206     11.228194
  H      -5.389608     -8.027281      9.211793
  N      -3.847706     -2.229784      4.568471
  N      -3.822549     -1.075558      5.073230
  H      -2.976187     -0.557886      4.783864
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.228643060897
  N      -2.492188     -4.025287      2.631565
  C      -2.399082     -5.208333      1.776043
  C      -3.009934     -6.408776      2.488109
  N      -4.323383     -6.045966      3.067668
  C      -5.396093     -5.933213      2.053790
  C      -6.476515     -4.960238      2.512091
  N      -5.873289     -3.744512      3.068443
  Mo     -4.048471     -3.926249      3.901743
  N      -3.754422     -5.010634      5.553306
  C      -3.867496     -6.466083      5.465209
  C      -4.695986     -6.862392      4.244540
  H      -4.393402     -6.871579      6.348694
  H      -2.870399     -6.952291      5.449244
  H      -5.754408     -6.652880      4.454619
  H      -4.599325     -7.941478      4.024397
  H      -7.105513     -4.724352      1.635476
  H      -7.149645     -5.451846      3.243432
  H      -4.928160     -5.546631      1.137722
  H      -5.825144     -6.926195      1.825396
  H      -1.345874     -5.453781      1.550726
  H      -2.893173     -5.046665      0.795496
  H      -2.361290     -6.704925      3.323710
  H      -3.107937     -7.273056      1.806072
  C      -0.433236     -3.038032      1.577619
  C      -1.849297     -2.806903      2.105797
  C      -2.756486     -2.099317      1.083450
  C      -2.437713     -0.609321      0.883753
  C      -3.583033      0.102346      0.212145
  C      -4.758444      0.371131      0.932354
  C      -5.859440      0.960231      0.319373
  C      -5.829018      1.310766     -1.043209
  C      -7.002514      1.928949     -1.697662
  C      -6.843323      2.897601     -2.702592
  C      -7.950885      3.475230     -3.322007
  C      -9.245021      3.098283     -2.951772
  C      -9.419545      2.138542     -1.953843
  C      -8.311585      1.561214     -1.334583
  C      -4.648348      1.051354     -1.759564
  C      -3.548483      0.456158     -1.142358
  C      -7.630336     -2.221195      2.136612
  C      -6.825559     -2.659042      3.364459
  C      -7.762193     -3.003840      4.543928
  C      -6.989281     -3.311751      5.830541
  C      -7.620394     -4.266983      6.804320
  C      -8.135614     -5.501959      6.377968
  C      -8.590503     -6.450385      7.286827
  C      -8.543147     -6.213216      8.672261
  C      -8.965982     -7.245960      9.639080
  C      -8.818865     -8.610079      9.339523
  C      -9.164142     -9.589899     10.265758
  C      -9.662586     -9.228805     11.517587
  C      -9.821331     -7.878625     11.828089
  C      -9.482849     -6.900610     10.898363
  C      -8.044147     -4.972016      9.100051
  C      -7.600641     -4.019849      8.184342
  C      -1.702553     -4.653886      6.901855
  C      -3.223668     -4.466730      6.818338
  C      -3.969262     -4.937284      8.091674
  C      -3.411111     -6.155980      8.847534
  C      -4.212858     -6.439453     10.089257
  C      -4.015215     -5.678214     11.250810
  C      -4.781379     -5.890561     12.392556
  C      -5.776396     -6.883746     12.420892
  C      -6.597382     -7.112423     13.628931
  C      -7.034388     -8.401655     13.972620
  C      -7.821138     -8.617166     15.102034
  C      -8.189622     -7.547732     15.918300
  C      -7.762007     -6.260380     15.591387
  C      -6.975795     -6.045871     14.460386
  C      -5.969605     -7.649584     11.260383
  C      -5.206983     -7.424798     10.116818
  H       0.182618     -3.564795      2.320239
  H       0.049933     -2.075017      1.363426
  H      -0.429468     -3.619184      0.644343
  H      -1.767896     -2.131308      2.972821
  H      -3.788820     -2.175262      1.459916
  H      -2.740621     -2.619245      0.110737
  H      -1.509134     -0.471314      0.308681
  H      -2.268462     -0.160751      1.878930
  H      -4.806186      0.116941      1.995280
  H      -6.751726      1.175608      0.910815
  H      -5.837570      3.218385     -2.981006
  H      -7.802012      4.231997     -4.092660
  H     -10.112175      3.549642     -3.436406
  H     -10.425722      1.830258     -1.662138
  H      -8.459255      0.794133     -0.573845
  H      -4.600776      1.294127     -2.822968
  H      -2.646986      0.252235     -1.726477
  H      -8.382504     -2.968142      1.842716
  H      -6.965611     -2.035456      1.280864
  H      -8.167657     -1.287086      2.357033
  H      -6.202311     -1.806006      3.674867
  H      -8.404253     -3.851846      4.257304
  H      -8.444564     -2.152648      4.703261
  H      -6.688708     -2.381924      6.334109
  H      -6.043149     -3.795788      5.510294
  H      -8.176806     -5.730770      5.310660
  H      -9.001108     -7.391440      6.916649
  H      -8.389492     -8.902585      8.381758
  H      -9.025071    -10.641480     10.014944
  H      -9.916857     -9.993151     12.250886
  H     -10.203717     -7.585360     12.805484
  H      -9.622541     -5.849915     11.150647
  H      -7.962286     -4.763934     10.168194
  H      -7.189946     -3.074585      8.547084
  H      -1.223849     -4.202797      6.020831
  H      -1.296305     -4.169349      7.803313
  H      -1.417456     -5.715526      6.936605
  H      -3.409587     -3.385861      6.746596
  H      -3.971022     -4.092183      8.800528
  H      -5.029203     -5.108499      7.846501
  H      -2.365968     -5.957256      9.131855
  H      -3.391109     -7.047843      8.203817
  H      -3.236561     -4.911327     11.260501
  H      -4.586074     -5.299037     13.288738
  H      -6.743113     -9.245670     13.348260
  H      -8.144367     -9.628598     15.350223
  H      -8.804430     -7.716281     16.803549
  H      -8.049482     -5.415074     16.217128
  H      -6.669027     -5.032387     14.200164
  H      -6.755009     -8.405524     11.239007
  H      -5.397568     -8.020257      9.220597
  N      -3.857755     -2.265196      4.534980
  N      -3.848802     -1.110372      5.034790
  H      -2.977827     -0.606438      4.795986
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.229497617025
  N      -2.476355     -4.031607      2.608268
  C      -2.396099     -5.206349      1.746334
  C      -3.000769     -6.408091      2.457952
  N      -4.305030     -6.047358      3.051223
  C      -5.385475     -5.927349      2.051140
  C      -6.459067     -4.958335      2.528304
  N      -5.850550     -3.749767      3.081892
  Mo     -4.020792     -3.933413      3.883842
  N      -3.739642     -5.009759      5.533945
  C      -3.835095     -6.462046      5.441750
  C      -4.667699     -6.861871      4.227819
  H      -4.346520     -6.877431      6.328297
  H      -2.833179     -6.936783      5.412290
  H      -5.725361     -6.656103      4.444913
  H      -4.568384     -7.941495      4.009247
  H      -7.100699     -4.718660      1.661394
  H      -7.121113     -5.454821      3.266319
  H      -4.927886     -5.534148      1.132894
  H      -5.818483     -6.918018      1.819066
  H      -1.346518     -5.453608      1.505428
  H      -2.902392     -5.038396      0.773056
  H      -2.342319     -6.709869      3.284385
  H      -3.105855     -7.268878      1.771743
  C      -0.417173     -3.038849      1.563372
  C      -1.834306     -2.811515      2.092355
  C      -2.740285     -2.100526      1.071432
  C      -2.413983     -0.611581      0.866774
  C      -3.565004      0.106935      0.213774
  C      -4.725192      0.385520      0.953122
  C      -5.836144      0.970471      0.354685
  C      -5.831533      1.306647     -1.012036
  C      -7.019486      1.910322     -1.654117
  C      -6.884342      2.863810     -2.681356
  C      -8.005462      3.423369     -3.292937
  C      -9.289499      3.043198     -2.892307
  C      -9.440194      2.099003     -1.871310
  C      -8.318701      1.539749     -1.260134
  C      -4.664215      1.041427     -1.746469
  C      -3.554031      0.451001     -1.143479
  C      -7.580576     -2.202551      2.144400
  C      -6.792430     -2.657836      3.376459
  C      -7.742059     -3.002323      4.544123
  C      -6.978842     -3.315012      5.833703
  C      -7.624083     -4.263267      6.806065
  C      -8.142602     -5.496610      6.381541
  C      -8.606228     -6.440115      7.291558
  C      -8.564556     -6.199992      8.676612
  C      -8.987979     -7.231690      9.645975
  C      -8.844973     -8.597397      9.346304
  C      -9.185728     -9.577526     10.276127
  C      -9.675935     -9.215289     11.532325
  C      -9.831338     -7.863578     11.843112
  C      -9.497562     -6.885394     10.909653
  C      -8.063798     -4.959519      9.101823
  C      -7.612585     -4.012125      8.184923
  C      -1.708737     -4.637014      6.904453
  C      -3.228818     -4.462200      6.802532
  C      -3.984127     -4.940989      8.067253
  C      -3.424326     -6.154894      8.831003
  C      -4.227520     -6.434833     10.073494
  C      -4.039675     -5.663856     11.230177
  C      -4.807113     -5.875173     12.371696
  C      -5.792935     -6.877287     12.405000
  C      -6.614946     -7.106091     13.612556
  C      -7.043271     -8.397892     13.960811
  C      -7.833451     -8.613993     15.087923
  C      -8.214336     -7.542284     15.897612
  C      -7.794675     -6.252417     15.566683
  C      -7.004893     -6.037514     14.437970
  C      -5.976114     -7.652779     11.249375
  C      -5.212875     -7.428553     10.105853
  H       0.200049     -3.564025      2.306162
  H       0.063041     -2.073920      1.348535
  H      -0.411843     -3.620391      0.629906
  H      -1.755332     -2.139166      2.962297
  H      -3.772021     -2.172151      1.451132
  H      -2.728787     -2.622384      0.099261
  H      -1.495680     -0.481914      0.274047
  H      -2.222774     -0.163482      1.858002
  H      -4.753297      0.140756      2.018890
  H      -6.716878      1.190815      0.960188
  H      -5.886293      3.186393     -2.984882
  H      -7.874817      4.167705     -4.082453
  H     -10.167276      3.479747     -3.371224
  H     -10.438343      1.788117     -1.556006
  H      -8.448472      0.783116     -0.482325
  H      -4.636327      1.272580     -2.813303
  H      -2.664853      0.239598     -1.742574
  H      -8.337017     -2.940032      1.837642
  H      -6.906351     -2.016543      1.296498
  H      -8.110751     -1.265611      2.367254
  H      -6.163208     -1.813981      3.698901
  H      -8.382156     -3.849178      4.250613
  H      -8.425381     -2.152336      4.699883
  H      -6.677630     -2.385769      6.338037
  H      -6.034889     -3.805240      5.520687
  H      -8.177141     -5.729180      5.314981
  H      -9.017213     -7.380596      6.921915
  H      -8.420727     -8.892087      8.385697
  H      -9.049141    -10.630343     10.024481
  H      -9.925925     -9.979956     12.268816
  H     -10.205445     -7.569194     12.824590
  H      -9.634541     -5.833849     11.163519
  H      -7.983244     -4.749544     10.169314
  H      -7.199554     -3.068192      8.546593
  H      -1.224385     -4.172940      6.033039
  H      -1.318237     -4.156860      7.815175
  H      -1.415236     -5.696669      6.933682
  H      -3.422524     -3.382978      6.728778
  H      -4.002007     -4.096078      8.775517
  H      -5.038981     -5.121855      7.809662
  H      -2.380191     -5.952149      9.115779
  H      -3.402155     -7.050255      8.192566
  H      -3.267864     -4.890215     11.236376
  H      -4.619175     -5.275766     13.264144
  H      -6.743347     -9.243681     13.341228
  H      -8.150358     -9.627459     15.339306
  H      -8.832240     -7.711099     16.780866
  H      -8.091201     -5.405532     16.187592
  H      -6.704797     -5.022089     14.174699
  H      -6.754516     -8.416062     11.231126
  H      -5.394916     -8.032699      9.213746
  N      -3.821772     -2.277794      4.529208
  N      -3.816409     -1.125795      5.030806
  H      -2.915334     -0.648569      4.857955
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.229977911097
  N      -2.444935     -4.061515      2.566821
  C      -2.367797     -5.232396      1.702689
  C      -2.957563     -6.436775      2.421450
  N      -4.256952     -6.083201      3.027554
  C      -5.346740     -5.972107      2.038074
  C      -6.421813     -5.011375      2.525108
  N      -5.815083     -3.799827      3.068176
  Mo     -3.979424     -3.970767      3.847956
  N      -3.697515     -5.028269      5.503439
  C      -3.770806     -6.480877      5.416528
  C      -4.603935     -6.895981      4.209035
  H      -4.268757     -6.902378      6.307287
  H      -2.762125     -6.940836      5.379592
  H      -5.662557     -6.701570      4.431608
  H      -4.493248     -7.975642      3.996160
  H      -7.076088     -4.779606      1.665490
  H      -7.070243     -5.512016      3.272652
  H      -4.901585     -5.575534      1.115027
  H      -5.775553     -6.965719      1.810316
  H      -1.319964     -5.474388      1.448836
  H      -2.886620     -5.067037      0.735448
  H      -2.287435     -6.733332      3.240464
  H      -3.063845     -7.298912      1.737033
  C      -0.393923     -3.055276      1.517566
  C      -1.808294     -2.837164      2.058020
  C      -2.723411     -2.120229      1.049443
  C      -2.400410     -0.629688      0.852795
  C      -3.566788      0.096148      0.234168
  C      -4.709842      0.367606      1.003841
  C      -5.835195      0.959032      0.437485
  C      -5.862391      1.310310     -0.925794
  C      -7.064939      1.923084     -1.532907
  C      -6.952490      2.894023     -2.544307
  C      -8.087612      3.464283     -3.121112
  C      -9.363288      3.077045     -2.701235
  C      -9.491375      2.114790     -1.696342
  C      -8.355852      1.545340     -1.119260
  C      -4.711826      1.052951     -1.690487
  C      -3.587497      0.454792     -1.119960
  C      -7.539325     -2.250445      2.124343
  C      -6.755968     -2.707029      3.359237
  C      -7.708849     -3.051431      4.524102
  C      -6.946101     -3.360487      5.814771
  C      -7.595408     -4.302172      6.791520
  C      -8.121786     -5.534146      6.373808
  C      -8.595339     -6.467921      7.288945
  C      -8.554532     -6.220052      8.672752
  C      -8.991784     -7.239415      9.648310
  C      -8.872943     -8.608311      9.355689
  C      -9.229661     -9.576877     10.290522
  C      -9.711530     -9.199759     11.545312
  C      -9.842362     -7.844724     11.849491
  C      -9.493279     -6.878157     10.910789
  C      -8.043604     -4.981930      9.090938
  C      -7.584421     -4.043567      8.168839
  C      -1.685516     -4.627155      6.896794
  C      -3.205895     -4.466596      6.772501
  C      -3.975488     -4.938411      8.031425
  C      -3.416462     -6.136449      8.821296
  C      -4.234150     -6.400792     10.057969
  C      -4.073586     -5.602389     11.200745
  C      -4.857464     -5.797859     12.333843
  C      -5.831434     -6.812024     12.373353
  C      -6.671692     -7.023350     13.571214
  C      -7.082805     -8.311873     13.948361
  C      -7.891855     -8.511993     15.064911
  C      -8.310078     -7.427212     15.834156
  C      -7.907583     -6.140364     15.474385
  C      -7.097967     -5.941435     14.357033
  C      -5.986544     -7.615810     11.232269
  C      -5.208131     -7.406501     10.096170
  H       0.230432     -3.582692      2.252542
  H       0.080868     -2.087010      1.305750
  H      -0.393380     -3.630987      0.580626
  H      -1.725935     -2.171094      2.932326
  H      -3.751200     -2.196729      1.437812
  H      -2.718786     -2.635109      0.073609
  H      -1.496566     -0.495569      0.238543
  H      -2.184775     -0.192075      1.843731
  H      -4.712604      0.112409      2.068001
  H      -6.701577      1.173950      1.066595
  H      -5.960918      3.222470     -2.862081
  H      -7.974472      4.222613     -3.898042
  H     -10.252058      3.522127     -3.152926
  H     -10.482937      1.798400     -1.366094
  H      -8.468625      0.775380     -0.353720
  H      -4.708294      1.296558     -2.755330
  H      -2.711889      0.250273     -1.742241
  H      -8.295052     -2.987301      1.814190
  H      -6.861719     -2.064568      1.279118
  H      -8.069531     -1.313159      2.346415
  H      -6.127573     -1.863636      3.684065
  H      -8.344269     -3.902053      4.230805
  H      -8.396228     -2.204229      4.677088
  H      -6.648258     -2.428585      6.316684
  H      -6.001637     -3.850491      5.504858
  H      -8.156761     -5.772502      5.308545
  H      -9.014125     -7.406230      6.923758
  H      -8.456333     -8.915936      8.396121
  H      -9.112705    -10.632449     10.043543
  H      -9.974195     -9.955474     12.285552
  H     -10.208989     -7.538651     12.830004
  H      -9.612518     -5.823833     11.159679
  H      -7.962902     -4.766001     10.157298
  H      -7.166169     -3.100276      8.525504
  H      -1.194315     -4.162779      6.029731
  H      -1.311655     -4.139416      7.810218
  H      -1.383120     -5.683610      6.934582
  H      -3.407660     -3.390023      6.687013
  H      -4.013209     -4.084880      8.728462
  H      -5.024503     -5.133476      7.758979
  H      -2.376912     -5.922199      9.115166
  H      -3.382892     -7.042586      8.198123
  H      -3.311635     -4.818300     11.202256
  H      -4.691755     -5.175602     13.215440
  H      -6.754505     -9.167456     13.360177
  H      -8.194962     -9.523033     15.339248
  H      -8.943475     -7.583431     16.708497
  H      -8.233029     -5.283592     16.063717
  H      -6.811478     -4.928908     14.070758
  H      -6.756353     -8.388462     11.218001
  H      -5.368914     -8.032261      9.214576
  N      -3.787754     -2.313836      4.489198
  N      -3.792023     -1.160953      4.984854
  H      -2.878704     -0.693040      4.852512
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.230440648994
  N      -2.440672     -4.073219      2.534380
  C      -2.359899     -5.241329      1.670427
  C      -2.926846     -6.449918      2.400148
  N      -4.222526     -6.109431      3.020001
  C      -5.323460     -6.017360      2.042543
  C      -6.405871     -5.073159      2.541015
  N      -5.807749     -3.853271      3.068678
  Mo     -3.963855     -3.999000      3.821661
  N      -3.675399     -5.028822      5.485908
  C      -3.714183     -6.482524      5.406411
  C      -4.547027     -6.921107      4.208050
  H      -4.191387     -6.913696      6.303550
  H      -2.695288     -6.919069      5.358332
  H      -5.607464     -6.745731      4.437546
  H      -4.416796     -7.999798      4.002258
  H      -7.077440     -4.856686      1.691016
  H      -7.033460     -5.581696      3.301333
  H      -4.895657     -5.614846      1.113750
  H      -5.740357     -7.017525      1.821272
  H      -1.312971     -5.472406      1.403731
  H      -2.892475     -5.084395      0.709293
  H      -2.242515     -6.734241      3.211538
  H      -3.030031     -7.316005      1.720615
  C      -0.394301     -3.052472      1.492045
  C      -1.809722     -2.843610      2.034444
  C      -2.726139     -2.123868      1.028229
  C      -2.396184     -0.634555      0.828587
  C      -3.564320      0.099830      0.224951
  C      -4.691216      0.388898      1.010956
  C      -5.816857      0.992270      0.459706
  C      -5.861077      1.336491     -0.904203
  C      -7.063217      1.963684     -1.494402
  C      -6.951505      2.929504     -2.510260
  C      -8.086409      3.515191     -3.069585
  C      -9.361269      3.148960     -2.626407
  C      -9.488505      2.191541     -1.616994
  C      -8.353031      1.606466     -1.057802
  C      -4.727047      1.060142     -1.685884
  C      -3.601814      0.451525     -1.130055
  C      -7.535890     -2.316590      2.113484
  C      -6.755124     -2.765272      3.353250
  C      -7.709959     -3.113907      4.514901
  C      -6.946397     -3.410470      5.808382
  C      -7.596146     -4.343408      6.793410
  C      -8.120498     -5.581389      6.389393
  C      -8.599584     -6.502868      7.314520
  C      -8.566671     -6.236004      8.695268
  C      -9.011482     -7.241264      9.682387
  C      -8.898256     -8.615331      9.408219
  C      -9.264326     -9.570755     10.353589
  C      -9.750061     -9.175098     11.601107
  C      -9.875111     -7.814771     11.887188
  C      -9.516997     -6.861469     10.937819
  C      -8.057561     -4.991330      9.099442
  C      -7.593014     -4.065909      8.167218
  C      -1.679800     -4.587816      6.891823
  C      -3.201393     -4.450929      6.752466
  C      -3.976611     -4.925213      8.007182
  C      -3.410033     -6.110365      8.811891
  C      -4.234556     -6.373484     10.045189
  C      -4.097100     -5.560006     11.180452
  C      -4.886948     -5.757321     12.309633
  C      -5.843624     -6.787817     12.352360
  C      -6.688960     -7.002148     13.546253
  C      -7.074100     -8.295357     13.936537
  C      -7.889191     -8.499142     15.048425
  C      -8.339594     -7.413050     15.799662
  C      -7.962618     -6.121387     15.426773
  C      -7.146665     -5.918978     14.314175
  C      -5.976731     -7.605827     11.218504
  C      -5.192200     -7.395224     10.086362
  H       0.233240     -3.580089      2.224600
  H       0.074600     -2.080573      1.283916
  H      -0.391912     -3.624670      0.552769
  H      -1.730506     -2.181383      2.911696
  H      -3.753001     -2.197622      1.420240
  H      -2.723745     -2.639865      0.052788
  H      -1.501266     -0.508492      0.200300
  H      -2.162847     -0.198075      1.815589
  H      -4.679880      0.139651      2.076019
  H      -6.669527      1.222163      1.101519
  H      -5.959998      3.241607     -2.846010
  H      -7.973927      4.269296     -3.850534
  H     -10.249840      3.606568     -3.063847
  H     -10.479635      1.891866     -1.268277
  H      -8.465627      0.841078     -0.287782
  H      -4.736803      1.299380     -2.751214
  H      -2.738634      0.234365     -1.764591
  H      -8.284087     -3.059732      1.799956
  H      -6.855137     -2.126798      1.271856
  H      -8.074210     -1.382838      2.332544
  H      -6.134581     -1.916864      3.679352
  H      -8.333590     -3.973962      4.222886
  H      -8.407859     -2.274130      4.662765
  H      -6.659209     -2.471879      6.304614
  H      -5.997980     -3.895091      5.504293
  H      -8.149840     -5.834566      5.327121
  H      -9.016615     -7.446430      6.958712
  H      -8.479480     -8.938606      8.454660
  H      -9.152109    -10.630671     10.120201
  H     -10.020233     -9.920539     12.349583
  H     -10.243553     -7.493856     12.862209
  H      -9.633040     -5.803082     11.173017
  H      -7.982440     -4.760153     10.163197
  H      -7.177765     -3.116855      8.513334
  H      -1.188943     -4.118505      6.028124
  H      -1.322382     -4.091789      7.806524
  H      -1.361536     -5.639309      6.935325
  H      -3.418581     -3.378065      6.658535
  H      -4.034279     -4.067172      8.696988
  H      -5.019157     -5.137905      7.723770
  H      -2.374750     -5.882935      9.110833
  H      -3.365068     -7.022123      8.197598
  H      -3.348309     -4.763241     11.179884
  H      -4.739294     -5.122945     13.185906
  H      -6.720930     -9.151680     13.361998
  H      -8.172419     -9.513707     15.333200
  H      -8.978103     -7.572031     16.670045
  H      -8.312882     -5.263875     16.002432
  H      -6.879508     -4.903482     14.017619
  H      -6.734340     -8.390682     11.206682
  H      -5.334899     -8.033022      9.210205
  N      -3.791265     -2.336765      4.454426
  N      -3.814172     -1.181046      4.938986
  H      -2.894789     -0.713687      4.847679
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.230768808893
  N      -2.425067     -4.082576      2.503806
  C      -2.351305     -5.249002      1.636905
  C      -2.905851     -6.458456      2.375339
  N      -4.194785     -6.119708      3.012019
  C      -5.309207     -6.035031      2.047803
  C      -6.389292     -5.096492      2.562214
  N      -5.786557     -3.873729      3.076720
  Mo     -3.935048     -4.015869      3.802739
  N      -3.639990     -5.030577      5.471767
  C      -3.661709     -6.485252      5.393938
  C      -4.502194     -6.932851      4.204303
  H      -4.122183     -6.922995      6.296304
  H      -2.638742     -6.910383      5.332016
  H      -5.561887     -6.766492      4.443886
  H      -4.364076     -8.010652      3.998643
  H      -7.077286     -4.886724      1.723546
  H      -6.999919     -5.607347      3.334753
  H      -4.896425     -5.629401      1.113577
  H      -5.723511     -7.037469      1.831809
  H      -1.307533     -5.478136      1.355799
  H      -2.897273     -5.094099      0.682850
  H      -2.209105     -6.738762      3.177800
  H      -3.015867     -7.326263      1.698876
  C      -0.383693     -3.057613      1.453023
  C      -1.795391     -2.851089      2.007280
  C      -2.718510     -2.126623      1.010183
  C      -2.387553     -0.637538      0.810050
  C      -3.563155      0.099846      0.224568
  C      -4.677802      0.390962      1.027371
  C      -5.811798      0.994027      0.492140
  C      -5.876636      1.336339     -0.871360
  C      -7.088335      1.961322     -1.445066
  C      -6.993020      2.930316     -2.460088
  C      -8.136805      3.512862     -3.005375
  C      -9.404132      3.139690     -2.548986
  C      -9.515023      2.178997     -1.540127
  C      -8.370693      1.597367     -0.994678
  C      -4.754549      1.058595     -1.669779
  C      -3.621107      0.449794     -1.130191
  C      -7.511119     -2.331124      2.124657
  C      -6.729777     -2.782646      3.362968
  C      -7.682911     -3.129698      4.526839
  C      -6.916136     -3.431442      5.817387
  C      -7.571869     -4.356304      6.806419
  C      -8.117126     -5.586426      6.408502
  C      -8.607974     -6.497109      7.338602
  C      -8.565189     -6.227765      8.718225
  C      -9.025190     -7.221078      9.710515
  C      -8.945129     -8.597409      9.438628
  C      -9.329724     -9.541964     10.387686
  C      -9.800745     -9.132997     11.637076
  C      -9.891606     -7.770300     11.921393
  C      -9.515325     -6.827810     10.968335
  C      -8.033291     -4.991573      9.116150
  C      -7.558350     -4.076390      8.179051
  C      -1.652820     -4.575286      6.888606
  C      -3.174199     -4.446834      6.738128
  C      -3.957387     -4.919837      7.989366
  C      -3.387245     -6.091534      8.811478
  C      -4.227506     -6.356803     10.034548
  C      -4.127612     -5.525542     11.161245
  C      -4.933372     -5.725577     12.279009
  C      -5.867701     -6.776949     12.318966
  C      -6.728682     -6.994092     13.501235
  C      -7.079425     -8.290333     13.912229
  C      -7.908949     -8.497349     15.013128
  C      -8.409135     -7.411429     15.731453
  C      -8.066767     -6.116551     15.337408
  C      -7.235571     -5.910861     14.236475
  C      -5.963624     -7.612912     11.193891
  C      -5.163973     -7.399163     10.072428
  H       0.248933     -3.589424      2.178110
  H       0.083826     -2.084329      1.246620
  H      -0.388943     -3.625357      0.510876
  H      -1.710056     -2.192734      2.886803
  H      -3.742085     -2.200150      1.410591
  H      -2.723142     -2.641196      0.033862
  H      -1.502577     -0.513079      0.167515
  H      -2.138478     -0.203502      1.794033
  H      -4.650723      0.141669      2.092155
  H      -6.655058      1.224461      1.146165
  H      -6.007244      3.246916     -2.806771
  H      -8.037129      4.269351     -3.786305
  H     -10.299593      3.594586     -2.975748
  H     -10.500166      1.873855     -1.181386
  H      -8.470544      0.829065     -0.225349
  H      -4.780942      1.295993     -2.735313
  H      -2.768082      0.230545     -1.777673
  H      -8.260706     -3.072791      1.810959
  H      -6.830658     -2.141790      1.282732
  H      -8.047156     -1.396642      2.345701
  H      -6.106991     -1.935717      3.688228
  H      -8.307888     -3.989092      4.235645
  H      -8.378829     -2.289432      4.678226
  H      -6.625843     -2.493183      6.313108
  H      -5.969771     -3.917892      5.511632
  H      -8.155579     -5.841402      5.347230
  H      -9.042251     -7.433672      6.987114
  H      -8.539285     -8.932514      8.483367
  H      -9.244277    -10.603981     10.155324
  H     -10.085836     -9.870146     12.388179
  H     -10.247433     -7.438870     12.897915
  H      -9.605885     -5.767169     11.202522
  H      -7.949700     -4.758968     10.178683
  H      -7.126718     -3.133449      8.520220
  H      -1.158980     -4.103754      6.027503
  H      -1.304711     -4.076285      7.805456
  H      -1.329362     -5.625050      6.935535
  H      -3.396227     -3.375296      6.640191
  H      -4.032871     -4.056266      8.670783
  H      -4.993910     -5.147466      7.694960
  H      -2.359167     -5.848771      9.123453
  H      -3.323660     -7.008077      8.205307
  H      -3.396339     -4.712139     11.163229
  H      -4.815729     -5.076243     13.149135
  H      -6.687113     -9.146025     13.363398
  H      -8.164978     -9.514028     15.314856
  H      -9.059490     -7.573018     16.592693
  H      -8.456029     -5.259505     15.887392
  H      -6.994837     -4.894013     13.922876
  H      -6.705234     -8.413496     11.179830
  H      -5.277737     -8.050851      9.202043
  N      -3.759401     -2.351724      4.431520
  N      -3.784781     -1.195338      4.910750
  H      -2.863976     -0.728463      4.834006
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.231163045131
  N      -2.376914     -4.111497      2.440481
  C      -2.310036     -5.279113      1.572415
  C      -2.837488     -6.489776      2.331843
  N      -4.116831     -6.154860      2.995708
  C      -5.253750     -6.094025      2.052632
  C      -6.333586     -5.169025      2.590720
  N      -5.727654     -3.935145      3.077218
  Mo     -3.864155     -4.064121      3.759185
  N      -3.553543     -5.044831      5.442681
  C      -3.542466     -6.502593      5.370816
  C      -4.393784     -6.970998      4.196892
  H      -3.971142     -6.951163      6.282885
  H      -2.512212     -6.904669      5.284457
  H      -5.452816     -6.823432      4.451963
  H      -4.237701     -8.046382      3.991820
  H      -7.050238     -4.977852      1.772746
  H      -6.911118     -5.683661      3.385468
  H      -4.868240     -5.683915      1.109207
  H      -5.656011     -7.103906      1.849417
  H      -1.271786     -5.501368      1.267344
  H      -2.879795     -5.134759      0.630905
  H      -2.119441     -6.754830      3.120476
  H      -2.956227     -7.364855      1.666737
  C      -0.352636     -3.074596      1.360193
  C      -1.753192     -2.875778      1.946137
  C      -2.698557     -2.143602      0.975033
  C      -2.373783     -0.653816      0.775467
  C      -3.573177      0.086045      0.240976
  C      -4.655847      0.372904      1.089768
  C      -5.811694      0.978260      0.602931
  C      -5.930775      1.328044     -0.755175
  C      -7.164313      1.959490     -1.275724
  C      -7.106668      2.945817     -2.275124
  C      -8.270944      3.537428     -2.767912
  C      -9.521120      3.155258     -2.273760
  C      -9.594445      2.176460     -1.280582
  C      -8.429582      1.586182     -0.787045
  C      -4.841372      1.053213     -1.600297
  C      -3.686332      0.440883     -1.109663
  C      -7.449760     -2.392999      2.119774
  C      -6.670336     -2.841950      3.360872
  C      -7.624132     -3.189318      4.525026
  C      -6.858592     -3.496558      5.817609
  C      -7.531561     -4.407162      6.808562
  C      -8.088275     -5.635467      6.415934
  C      -8.606426     -6.528891      7.348680
  C      -8.586873     -6.240344      8.726245
  C      -9.090125     -7.212185      9.719710
  C      -9.017556     -8.597089      9.473657
  C      -9.456658     -9.521754     10.419240
  C      -9.978527     -9.083935     11.638234
  C     -10.060788     -7.712687     11.897288
  C      -9.626011     -6.790235     10.949555
  C      -8.043002     -5.004319      9.119555
  C      -7.534739     -4.110028      8.179391
  C      -1.569156     -4.583269      6.867506
  C      -3.088217     -4.450577      6.703096
  C      -3.885068     -4.904308      7.953647
  C      -3.324285     -6.055600      8.810332
  C      -4.194825     -6.306107     10.015251
  C      -4.146691     -5.444258     11.121716
  C      -4.983105     -5.631486     12.218737
  C      -5.897592     -6.698369     12.256200
  C      -6.790947     -6.899362     13.416113
  C      -7.112035     -8.191723     13.866361
  C      -7.972624     -8.383463     14.945706
  C      -8.534190     -7.285425     15.601006
  C      -8.220571     -5.993781     15.167531
  C      -7.357553     -5.803611     14.088842
  C      -5.944885     -7.563158     11.150500
  C      -5.112659     -7.364116     10.050300
  H       0.294418     -3.616468      2.064722
  H       0.110283     -2.097963      1.158063
  H      -0.378254     -3.630184      0.411034
  H      -1.651025     -2.225872      2.829822
  H      -3.711651     -2.220587      1.399492
  H      -2.722864     -2.653632     -0.003348
  H      -1.515131     -0.525122      0.098437
  H      -2.087550     -0.227195      1.752343
  H      -4.586833      0.115929      2.151316
  H      -6.629283      1.205549      1.291216
  H      -6.133787      3.268798     -2.650654
  H      -8.200875      4.308004     -3.536840
  H     -10.432495      3.617778     -2.659255
  H     -10.566177      1.864397     -0.892681
  H      -8.500051      0.804857     -0.028849
  H      -4.911347      1.296500     -2.662927
  H      -2.859565      0.224029     -1.792301
  H      -8.195137     -3.137743      1.802499
  H      -6.765645     -2.201313      1.280684
  H      -7.989752     -1.460316      2.339873
  H      -6.049715     -1.993455      3.685276
  H      -8.246710     -4.049822      4.231359
  H      -8.320711     -2.350020      4.679111
  H      -6.570812     -2.557136      6.313427
  H      -5.910834     -3.983461      5.516810
  H      -8.114111     -5.904173      5.356300
  H      -9.048427     -7.464651      6.998933
  H      -8.577193     -8.956481      8.541835
  H      -9.377089    -10.591212     10.206545
  H     -10.309460     -9.805489     12.385567
  H     -10.454451     -7.358220     12.850848
  H      -9.711375     -5.722800     11.164063
  H      -7.975875     -4.756980     10.180984
  H      -7.094779     -3.167778      8.515839
  H      -1.068556     -4.122484      6.005102
  H      -1.226310     -4.075920      7.781160
  H      -1.250248     -5.632784      6.929758
  H      -3.305053     -3.379765      6.593089
  H      -3.977034     -4.027720      8.614686
  H      -4.914015     -5.145383      7.645171
  H      -2.306119     -5.799134      9.143240
  H      -3.241326     -6.982753      8.224069
  H      -3.432654     -4.616695     11.125183
  H      -4.907659     -4.957544     13.074604
  H      -6.670894     -9.055431     13.366472
  H      -8.205953     -9.396814     15.279489
  H      -9.209958     -7.435203     16.444263
  H      -8.658263     -5.128407     15.668285
  H      -7.138710     -4.791521     13.741775
  H      -6.675381     -8.373087     11.134820
  H      -5.187700     -8.038027      9.192929
  N      -3.693904     -2.391184      4.373168
  N      -3.729257     -1.231487      4.839092
  H      -2.817390     -0.748261      4.760975
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.231395574239
  N      -2.386700     -4.102868      2.432521
  C      -2.323533     -5.274583      1.566821
  C      -2.841221     -6.484019      2.336691
  N      -4.116499     -6.148365      3.012205
  C      -5.264520     -6.097137      2.078698
  C      -6.342784     -5.174149      2.626075
  N      -5.733856     -3.935252      3.101077
  Mo     -3.862507     -4.060856      3.766004
  N      -3.534752     -5.033955      5.452693
  C      -3.518399     -6.493474      5.383098
  C      -4.380374     -6.965885      4.217783
  H      -3.935471     -6.943423      6.300309
  H      -2.487399     -6.891422      5.286002
  H      -5.437465     -6.820967      4.482083
  H      -4.222556     -8.040552      4.010623
  H      -7.070321     -4.988856      1.816147
  H      -6.908790     -5.687955      3.429754
  H      -4.890588     -5.688277      1.129808
  H      -5.663235     -7.109924      1.883671
  H      -1.287354     -5.495399      1.253350
  H      -2.902325     -5.135945      0.629800
  H      -2.115030     -6.742553      3.120016
  H      -2.965277     -7.362836      1.677668
  C      -0.368615     -3.071403      1.335181
  C      -1.764550     -2.868062      1.930513
  C      -2.714167     -2.136414      0.962509
  C      -2.385542     -0.648236      0.754633
  C      -3.581081      0.091528      0.213329
  C      -4.663537      0.388704      1.057648
  C      -5.814506      0.996575      0.564585
  C      -5.929121      1.336873     -0.795442
  C      -7.157186      1.971417     -1.322327
  C      -7.091732      2.949074     -2.330420
  C      -8.250846      3.543991     -2.828991
  C      -9.503421      3.174285     -2.331029
  C      -9.584380      2.204248     -1.328954
  C      -8.424674      1.610200     -0.830318
  C      -4.840633      1.050137     -1.636422
  C      -3.690062      0.436636     -1.139324
  C      -7.467772     -2.399092      2.155610
  C      -6.676892     -2.843155      3.390773
  C      -7.619645     -3.190257      4.564257
  C      -6.843667     -3.499193      5.850279
  C      -7.511371     -4.406307      6.847741
  C      -8.085332     -5.628257      6.462405
  C      -8.607183     -6.513387      7.401453
  C      -8.572463     -6.223555      8.777654
  C      -9.087183     -7.183776      9.776292
  C      -9.042707     -8.568990      9.532887
  C      -9.498775     -9.482338     10.481670
  C     -10.009322     -9.032478     11.701537
  C     -10.062198     -7.660827     11.958346
  C      -9.610569     -6.749579     11.007374
  C      -8.007071     -4.996363      9.163921
  C      -7.496600     -4.109382      8.217787
  C      -1.544345     -4.569702      6.869081
  C      -3.064110     -4.438194      6.710430
  C      -3.857915     -4.893362      7.963203
  C      -3.284823     -6.033188      8.825870
  C      -4.169100     -6.305976     10.016775
  C      -4.166377     -5.438744     11.120485
  C      -5.018085     -5.646178     12.202484
  C      -5.902330     -6.739513     12.227543
  C      -6.811183     -6.959852     13.372440
  C      -7.096654     -8.257202     13.830764
  C      -7.969674     -8.467040     14.897257
  C      -8.579691     -7.382634     15.530416
  C      -8.302761     -6.086094     15.087814
  C      -7.427129     -5.877616     14.022313
  C      -5.903549     -7.610928     11.125201
  C      -5.056578     -7.391296     10.039416
  H       0.281599     -3.615497      2.035592
  H       0.095646     -2.095744      1.130169
  H      -0.402327     -3.627155      0.385932
  H      -1.654818     -2.215972      2.811896
  H      -3.725118     -2.208749      1.393230
  H      -2.744427     -2.650883     -0.013671
  H      -1.526042     -0.526029      0.078065
  H      -2.099710     -0.215944      1.728973
  H      -4.598416      0.137461      2.120354
  H      -6.632191      1.232559      1.248766
  H      -6.116607      3.261948     -2.708949
  H      -8.175073      4.307563     -3.605085
  H     -10.410602      3.639713     -2.720619
  H     -10.558175      1.902140     -0.937972
  H      -8.500596      0.836027     -0.064536
  H      -4.907595      1.286433     -2.700239
  H      -2.863390      0.211091     -1.818226
  H      -8.211796     -3.147712      1.844543
  H      -6.790659     -2.205353      1.311602
  H      -8.010038     -1.468428      2.378515
  H      -6.055907     -1.992160      3.707915
  H      -8.245501     -4.050255      4.275620
  H      -8.313331     -2.350243      4.725687
  H      -6.551461     -2.559658      6.343807
  H      -5.898082     -3.984781      5.543305
  H      -8.125933     -5.896722      5.403867
  H      -9.065485     -7.442614      7.057936
  H      -8.612354     -8.938107      8.600255
  H      -9.441771    -10.552247     10.270877
  H     -10.353899     -9.745403     12.451305
  H     -10.446462     -7.296893     12.912389
  H      -9.672580     -5.681272     11.220499
  H      -7.928382     -4.748683     10.224017
  H      -7.041563     -3.172773      8.548347
  H      -1.047140     -4.111984      6.003402
  H      -1.198844     -4.058572      7.779294
  H      -1.224047     -5.619119      6.934412
  H      -3.282521     -3.367220      6.601282
  H      -3.962810     -4.013730      8.619021
  H      -4.882883     -5.149942      7.654119
  H      -2.277330     -5.755570      9.174260
  H      -3.173501     -6.957921      8.238947
  H      -3.477020     -4.589642     11.133437
  H      -4.979087     -4.966605     13.056683
  H      -6.617338     -9.109719     13.348077
  H      -8.174597     -9.483754     15.238270
  H      -9.265230     -7.546815     16.363427
  H      -8.779039     -5.231679     15.570777
  H      -7.236527     -4.862996     13.667046
  H      -6.610112     -8.442771     11.100637
  H      -5.095724     -8.070495      9.183473
  N      -3.689791     -2.384333      4.372016
  N      -3.723224     -1.222882      4.833202
  H      -2.821910     -0.726300      4.722794
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.231648317590
  N      -2.381402     -4.092780      2.436546
  C      -2.324601     -5.273776      1.578579
  C      -2.844979     -6.476998      2.358184
  N      -4.118867     -6.130799      3.035065
  C      -5.270927     -6.081746      2.103130
  C      -6.343361     -5.149234      2.648427
  N      -5.726151     -3.909021      3.118517
  Mo     -3.851667     -4.043566      3.782253
  N      -3.512307     -5.020066      5.471669
  C      -3.511564     -6.481510      5.404448
  C      -4.384696     -6.946953      4.243933
  H      -3.929764     -6.925253      6.324657
  H      -2.484858     -6.889346      5.305011
  H      -5.439236     -6.790125      4.511399
  H      -4.238726     -8.022713      4.034083
  H      -7.071074     -4.961931      1.839442
  H      -6.911990     -5.655786      3.454443
  H      -4.897626     -5.680844      1.150695
  H      -5.672233     -7.094921      1.916645
  H      -1.290062     -5.500171      1.264195
  H      -2.905748     -5.139915      0.642457
  H      -2.119138     -6.732207      3.142743
  H      -2.976041     -7.360245      1.706772
  C      -0.373070     -3.076965      1.306279
  C      -1.760966     -2.863379      1.915527
  C      -2.720001     -2.136499      0.953243
  C      -2.396013     -0.648753      0.736672
  C      -3.593187      0.084107      0.190214
  C      -4.680248      0.375466      1.030109
  C      -5.831559      0.978482      0.532763
  C      -5.942188      1.318870     -0.827396
  C      -7.170757      1.948483     -1.358728
  C      -7.106256      2.923666     -2.370142
  C      -8.265681      3.513448     -2.873362
  C      -9.517442      3.141195     -2.376734
  C      -9.597452      2.173790     -1.371267
  C      -8.437575      1.584618     -0.868218
  C      -4.849575      1.036823     -1.663986
  C      -3.698484      0.428719     -1.162545
  C      -7.464441     -2.370411      2.184855
  C      -6.665544     -2.814183      3.414746
  C      -7.600718     -3.156527      4.595787
  C      -6.820359     -3.472055      5.878188
  C      -7.489666     -4.376514      6.876897
  C      -8.075917     -5.591794      6.490849
  C      -8.606982     -6.471989      7.429254
  C      -8.569780     -6.183434      8.805032
  C      -9.104999     -7.133820      9.801675
  C      -9.065199     -8.519966      9.569012
  C      -9.546079     -9.422790     10.515603
  C     -10.076042     -8.961104     11.722746
  C     -10.121994     -7.588566     11.969420
  C      -9.646774     -6.687469     11.019815
  C      -7.987843     -4.965711      9.192600
  C      -7.467344     -4.083300      8.247478
  C      -1.509129     -4.577283      6.878786
  C      -3.028263     -4.428287      6.727681
  C      -3.822519     -4.879409      7.983003
  C      -3.248077     -6.018347      8.844252
  C      -4.145479     -6.310417     10.020389
  C      -4.172662     -5.450683     11.129369
  C      -5.035037     -5.680052     12.198848
  C      -5.900754     -6.788470     12.205177
  C      -6.817408     -7.034813     13.339481
  C      -7.081965     -8.340942     13.785121
  C      -7.957268     -8.574057     14.845403
  C      -8.590876     -7.504807     15.483834
  C      -8.337755     -6.200162     15.051503
  C      -7.459630     -5.968308     13.992648
  C      -5.871110     -7.652242     11.097706
  C      -5.013445     -7.411042     10.024932
  H       0.281675     -3.622756      2.001485
  H       0.094559     -2.104535      1.093471
  H      -0.419619     -3.635127      0.358756
  H      -1.638394     -2.205367      2.791169
  H      -3.726765     -2.206914      1.393781
  H      -2.759948     -2.655524     -0.020143
  H      -1.534793     -0.525636      0.062633
  H      -2.114271     -0.210343      1.709698
  H      -4.619122      0.122497      2.092658
  H      -6.653407      1.210299      1.212891
  H      -6.131599      3.238143     -2.747699
  H      -8.190865      4.275029     -3.652253
  H     -10.424767      3.602630     -2.770063
  H     -10.570647      1.869495     -0.981759
  H      -8.512067      0.812170     -0.100039
  H      -4.913914      1.272644     -2.727959
  H      -2.868272      0.206409     -1.837812
  H      -8.210088     -3.119375      1.878574
  H      -6.792324     -2.176613      1.336752
  H      -8.005938     -1.439834      2.409821
  H      -6.039318     -1.964295      3.725178
  H      -8.236596     -4.010181      4.310247
  H      -8.285782     -2.310477      4.763578
  H      -6.517548     -2.535473      6.370927
  H      -5.878252     -3.962623      5.568387
  H      -8.122459     -5.857386      5.432290
  H      -9.076798     -7.394623      7.086048
  H      -8.619219     -8.897462      8.647453
  H      -9.492703    -10.493536     10.314162
  H     -10.439428     -9.666255     12.471290
  H     -10.518864     -7.215363     12.914617
  H      -9.702043     -5.617947     11.224318
  H      -7.907501     -4.720471     10.252742
  H      -6.999996     -3.153449      8.578801
  H      -1.009293     -4.131080      6.007542
  H      -1.152873     -4.063947      7.784497
  H      -1.200276     -5.630206      6.950153
  H      -3.234519     -3.354526      6.619812
  H      -3.927941     -3.998981      8.638332
  H      -4.847825     -5.137925      7.675548
  H      -2.248575     -5.732196      9.208240
  H      -3.116541     -6.936816      8.251566
  H      -3.498021     -4.590257     11.157308
  H      -5.018238     -5.007166     13.058906
  H      -6.583663     -9.181249     13.298428
  H      -8.144333     -9.596888     15.178058
  H      -9.277837     -7.687281     16.312400
  H      -8.833880     -5.357761     15.537450
  H      -7.286672     -4.947919     13.645044
  H      -6.558520     -8.499584     11.061406
  H      -5.026359     -8.087302      9.165799
  N      -3.668514     -2.363214      4.378350
  N      -3.691106     -1.199181      4.836485
  H      -2.809186     -0.687429      4.661150
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.231796204701
  N      -2.377091     -4.095149      2.431435
  C      -2.326017     -5.281104      1.578647
  C      -2.842429     -6.481539      2.365212
  N      -4.113820     -6.132045      3.046306
  C      -5.270318     -6.084126      2.118503
  C      -6.338396     -5.146623      2.665546
  N      -5.717033     -3.906242      3.133587
  Mo     -3.838393     -4.044086      3.790995
  N      -3.483295     -5.026468      5.478607
  C      -3.492724     -6.488317      5.411899
  C      -4.376501     -6.948117      4.257233
  H      -3.909633     -6.928295      6.334869
  H      -2.468925     -6.902515      5.308811
  H      -5.428348     -6.783460      4.530411
  H      -4.239425     -8.024281      4.043858
  H      -7.067688     -4.955853      1.858405
  H      -6.907578     -5.649874      3.473268
  H      -4.900073     -5.688045      1.162738
  H      -5.672557     -7.097896      1.938339
  H      -1.293081     -5.508903      1.259857
  H      -2.912439     -5.150451      0.645251
  H      -2.114201     -6.733952      3.148579
  H      -2.977721     -7.367251      1.718179
  C      -0.384510     -3.087146      1.270243
  C      -1.763890     -2.868731      1.895032
  C      -2.734118     -2.144322      0.942415
  C      -2.411195     -0.657583      0.718319
  C      -3.609743      0.075620      0.175981
  C      -4.693342      0.367068      1.019907
  C      -5.843559      0.975241      0.528133
  C      -5.957196      1.319768     -0.830716
  C      -7.184508      1.956102     -1.355623
  C      -7.119329      2.928028     -2.370328
  C      -8.277503      3.524423     -2.866984
  C      -9.528737      3.162709     -2.360007
  C      -9.609482      2.198886     -1.351028
  C      -8.450926      1.602663     -0.854998
  C      -4.868566      1.036086     -1.671547
  C      -3.718034      0.424033     -1.175365
  C      -7.462084     -2.367092      2.216222
  C      -6.654923     -2.813055      3.439425
  C      -7.582200     -3.158514      4.624373
  C      -6.798012     -3.477154      5.903181
  C      -7.469057     -4.382794      6.899715
  C      -8.045151     -5.602453      6.509274
  C      -8.582738     -6.483700      7.442927
  C      -8.566849     -6.188983      8.817930
  C      -9.117257     -7.138730      9.807658
  C      -9.044492     -8.527639      9.592207
  C      -9.544668     -9.429635     10.530856
  C     -10.128237     -8.963991     11.711814
  C     -10.207606     -7.588519     11.940622
  C      -9.711446     -6.688118     10.999512
  C      -7.994628     -4.967006      9.210718
  C      -7.462952     -4.085640      8.270517
  C      -1.472295     -4.600163      6.878174
  C      -2.989884     -4.434450      6.731263
  C      -3.785527     -4.873468      7.989848
  C      -3.209764     -6.004688      8.859552
  C      -4.116261     -6.300861     10.026628
  C      -4.170447     -5.433114     11.127874
  C      -5.045499     -5.664363     12.185916
  C      -5.897468     -6.783246     12.188756
  C      -6.830081     -7.028570     13.309828
  C      -7.095103     -8.332873     13.758839
  C      -7.981786     -8.563336     14.809669
  C      -8.626117     -7.493654     15.434670
  C      -8.373747     -6.190990     14.998146
  C      -7.484883     -5.961806     13.948619
  C      -5.837759     -7.656773     11.090648
  C      -4.967777     -7.413663     10.028990
  H       0.277226     -3.633615      1.958102
  H       0.083299     -2.116750      1.050662
  H      -0.443436     -3.645828      0.324046
  H      -1.628900     -2.207628      2.766556
  H      -3.735771     -2.211471      1.395305
  H      -2.787939     -2.666164     -0.028671
  H      -1.551715     -0.535578      0.041964
  H      -2.125379     -0.216167      1.689127
  H      -4.629863      0.111561      2.081671
  H      -6.662310      1.208322      1.211264
  H      -6.144780      3.234612     -2.755528
  H      -8.202140      4.283294     -3.648664
  H     -10.435053      3.629617     -2.747993
  H     -10.582393      1.902787     -0.953509
  H      -8.525856      0.832950     -0.084007
  H      -4.935455      1.274642     -2.734664
  H      -2.890333      0.201386     -1.853382
  H      -8.206681     -3.117504      1.910851
  H      -6.795187     -2.167068      1.365568
  H      -8.006039     -1.439585      2.446961
  H      -6.025874     -1.964184      3.747198
  H      -8.222898     -4.008678      4.339573
  H      -8.263909     -2.311068      4.798414
  H      -6.489581     -2.542824      6.396237
  H      -5.857037     -3.969997      5.591491
  H      -8.078016     -5.871562      5.450670
  H      -9.042820     -7.411532      7.096919
  H      -8.557211     -8.906260      8.691587
  H      -9.464708    -10.502754     10.344461
  H     -10.507673     -9.668426     12.453942
  H     -10.647177     -7.211838     12.865338
  H      -9.791986     -5.616063     11.188471
  H      -7.930985     -4.717953     10.271453
  H      -7.002906     -3.152808      8.605794
  H      -0.969637     -4.170781      6.000232
  H      -1.106529     -4.079856      7.776009
  H      -1.174560     -5.655526      6.961850
  H      -3.183908     -3.358952      6.618073
  H      -3.892568     -3.988068      8.638017
  H      -4.810724     -5.135326      7.684969
  H      -2.216790     -5.708463      9.232974
  H      -3.061788     -6.922916      8.270989
  H      -3.508871     -4.562755     11.158007
  H      -5.050659     -4.983780     13.039897
  H      -6.587106     -9.173081     13.284091
  H      -8.167871     -9.584493     15.146020
  H      -9.321459     -7.674037     16.256218
  H      -8.879352     -5.348406     15.472350
  H      -7.312760     -4.943300     13.596812
  H      -6.510273     -8.515534     11.052672
  H      -4.957552     -8.098208      9.176562
  N      -3.651615     -2.362662      4.384346
  N      -3.668031     -1.197114      4.842057
  H      -2.807225     -0.671761      4.610595
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.231883214023
  N      -2.332870     -4.097797      2.414604
  C      -2.293291     -5.288170      1.567803
  C      -2.798890     -6.485064      2.365719
  N      -4.063065     -6.132359      3.058786
  C      -5.229459     -6.086313      2.143037
  C      -6.288944     -5.143417      2.698013
  N      -5.660024     -3.903682      3.158817
  Mo     -3.774944     -4.045136      3.796564
  N      -3.399165     -5.030506      5.481385
  C      -3.415051     -6.491890      5.415839
  C      -4.314956     -6.947585      4.273060
  H      -3.823243     -6.929220      6.344312
  H      -2.393925     -6.909892      5.302377
  H      -5.362338     -6.775687      4.558032
  H      -4.187203     -8.024062      4.056021
  H      -7.024800     -4.949338      1.897486
  H      -6.853330     -5.642604      3.511524
  H      -4.868851     -5.696154      1.181190
  H      -5.633838     -7.100773      1.972906
  H      -1.264599     -5.516942      1.236322
  H      -2.892597     -5.161772      0.641971
  H      -2.062731     -6.733226      3.143078
  H      -2.941665     -7.373932      1.724814
  C      -0.373016     -3.087145      1.203609
  C      -1.738688     -2.872608      1.856519
  C      -2.734706     -2.159369      0.922487
  C      -2.430364     -0.670836      0.687497
  C      -3.646207      0.051235      0.167673
  C      -4.719887      0.324723      1.030695
  C      -5.884526      0.924276      0.561423
  C      -6.023264      1.278849     -0.793207
  C      -7.265672      1.907582     -1.293520
  C      -7.227417      2.887632     -2.301727
  C      -8.399667      3.477848     -2.773989
  C      -9.638371      3.101681     -2.249118
  C      -9.692493      2.129513     -1.246747
  C      -8.519993      1.539619     -0.774774
  C      -4.944515      1.013126     -1.653019
  C      -3.779555      0.409040     -1.179499
  C      -7.405769     -2.357566      2.259147
  C      -6.591190     -2.808839      3.475353
  C      -7.509465     -3.153489      4.665741
  C      -6.719948     -3.477464      5.939863
  C      -7.400435     -4.374211      6.939125
  C      -7.978501     -5.594068      6.551433
  C      -8.543570     -6.458278      7.484306
  C      -8.557215     -6.143351      8.855283
  C      -9.155910     -7.066088      9.840485
  C      -9.086750     -8.458506      9.658315
  C      -9.645012     -9.332795     10.587261
  C     -10.284973     -8.834961     11.723916
  C     -10.360926     -7.455665     11.919105
  C      -9.804702     -6.582840     10.988667
  C      -7.978103     -4.924395      9.246651
  C      -7.415656     -4.061502      8.307534
  C      -1.385785     -4.627946      6.881433
  C      -2.899687     -4.438258      6.731101
  C      -3.706673     -4.864036      7.987272
  C      -3.146785     -5.999014      8.862423
  C      -4.077991     -6.304258     10.006654
  C      -4.166420     -5.441490     11.108955
  C      -5.068709     -5.679815     12.141716
  C      -5.917478     -6.799345     12.116118
  C      -6.882925     -7.048501     13.207713
  C      -7.180129     -8.358598     13.626706
  C      -8.096057     -8.592180     14.651002
  C      -8.736312     -7.519505     15.280001
  C      -8.452151     -6.210803     14.873419
  C      -7.535996     -5.979222     13.848956
  C      -5.821790     -7.668373     11.017882
  C      -4.922183     -7.420272      9.983137
  H       0.306034     -3.628377      1.878759
  H       0.085945     -2.115905      0.971165
  H      -0.449764     -3.648618      0.260386
  H      -1.587782     -2.206173      2.721557
  H      -3.725226     -2.232345      1.397063
  H      -2.807485     -2.684457     -0.045211
  H      -1.583493     -0.540579     -0.003431
  H      -2.130758     -0.225035      1.652343
  H      -4.637053      0.062554      2.089876
  H      -6.694965      1.144033      1.259111
  H      -6.262640      3.206096     -2.700144
  H      -8.344986      4.243495     -3.550370
  H     -10.555698      3.564008     -2.618029
  H     -10.655560      1.821949     -0.835450
  H      -8.574208      0.763305     -0.009008
  H      -5.030753      1.258830     -2.713465
  H      -2.959940      0.200085     -1.871926
  H      -8.151916     -3.106887      1.954878
  H      -6.743731     -2.153320      1.405629
  H      -7.949179     -1.431370      2.496043
  H      -5.955543     -1.963471      3.779357
  H      -8.158560     -3.997996      4.383798
  H      -8.185037     -2.302477      4.846943
  H      -6.401047     -2.545248      6.429952
  H      -5.781731     -3.977715      5.626620
  H      -7.994952     -5.875201      5.494987
  H      -9.006416     -7.386071      7.141068
  H      -8.559056     -8.859879      8.791684
  H      -9.567820    -10.409458     10.428489
  H     -10.711508     -9.517716     12.457684
  H     -10.846148     -7.053955     12.808698
  H      -9.882713     -5.506597     11.148295
  H      -7.938274     -4.661287     10.305873
  H      -6.954342     -3.128480      8.641305
  H      -0.874977     -4.219088      5.998258
  H      -1.011747     -4.100849      7.772012
  H      -1.104510     -5.686559      6.980545
  H      -3.075452     -3.360550      6.611379
  H      -3.812719     -3.976526      8.631859
  H      -4.731310     -5.119868      7.676419
  H      -2.162570     -5.703756      9.259169
  H      -2.983233     -6.911864      8.270974
  H      -3.510923     -4.568781     11.160471
  H      -5.100252     -5.002703     12.997581
  H      -6.674223     -9.201441     13.150068
  H      -8.307193     -9.618268     14.963921
  H      -9.453617     -7.701982     16.081618
  H      -8.955158     -5.365618     15.350083
  H      -7.339552     -4.955815     13.518764
  H      -6.487346     -8.530093     10.958363
  H      -4.883301     -8.102694      9.130064
  N      -3.581828     -2.362755      4.384386
  N      -3.591043     -1.195185      4.839427
  H      -2.759211     -0.655301      4.543768
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232026720845
  N      -2.324234     -4.103736      2.402456
  C      -2.289896     -5.291065      1.553788
  C      -2.788394     -6.489380      2.351910
  N      -4.047719     -6.140036      3.052667
  C      -5.218248     -6.091201      2.144182
  C      -6.273941     -5.149231      2.705719
  N      -5.643438     -3.912296      3.167491
  Mo     -3.756339     -4.053954      3.793367
  N      -3.372641     -5.043309      5.472540
  C      -3.386147     -6.503073      5.404305
  C      -4.291756     -6.957017      4.266033
  H      -3.788456     -6.942851      6.334111
  H      -2.365080     -6.919261      5.284375
  H      -5.337410     -6.785909      4.558140
  H      -4.165229     -8.033071      4.046264
  H      -7.012546     -4.951870      1.908777
  H      -6.835286     -5.650264      3.520095
  H      -4.862983     -5.700340      1.180804
  H      -5.624623     -7.105017      1.974894
  H      -1.263418     -5.518306      1.214678
  H      -2.895688     -5.162906      0.632545
  H      -2.047246     -6.738324      3.124179
  H      -2.932953     -7.376963      1.709523
  C      -0.376207     -3.085905      1.181008
  C      -1.738949     -2.876380      1.842379
  C      -2.742001     -2.164608      0.914859
  C      -2.437642     -0.676621      0.675203
  C      -3.655251      0.048498      0.164693
  C      -4.721067      0.325454      1.035961
  C      -5.886988      0.929075      0.575944
  C      -6.035128      1.284442     -0.777449
  C      -7.279376      1.916638     -1.267878
  C      -7.246597      2.895237     -2.277770
  C      -8.420775      3.488812     -2.740328
  C      -9.656121      3.117670     -2.203762
  C      -9.704844      2.146926     -1.199680
  C      -8.530417      1.553686     -0.737465
  C      -4.963910      1.015647     -1.645467
  C      -3.797570      0.407547     -1.181113
  C      -7.390439     -2.359604      2.281421
  C      -6.571882     -2.818531      3.492485
  C      -7.486590     -3.168765      4.683483
  C      -6.694346     -3.499309      5.953840
  C      -7.380005     -4.398001      6.947971
  C      -7.950976     -5.618844      6.553069
  C      -8.525898     -6.484627      7.478414
  C      -8.555690     -6.170756      8.849130
  C      -9.168308     -7.094624      9.825719
  C      -9.092119     -8.487342      9.646161
  C      -9.668525     -9.362341     10.564260
  C     -10.334860     -8.864734     11.686400
  C     -10.417321     -7.485220     11.879436
  C      -9.841376     -6.611557     10.960591
  C      -7.981822     -4.951718      9.248195
  C      -7.409957     -4.086778      8.316102
  C      -1.367137     -4.642502      6.885333
  C      -2.879654     -4.448880      6.723562
  C      -3.697228     -4.868197      7.975236
  C      -3.146117     -6.000697      8.859880
  C      -4.083103     -6.292574     10.002368
  C      -4.177715     -5.415891     11.092840
  C      -5.084141     -5.642095     12.124388
  C      -5.930776     -6.763709     12.110693
  C      -6.897249     -7.002598     13.203715
  C      -7.188451     -8.306589     13.640576
  C      -8.100246     -8.529452     14.670983
  C      -8.743758     -7.452535     15.287670
  C      -8.466408     -6.149947     14.862974
  C      -7.553467     -5.928642     13.833196
  C      -5.829285     -7.645981     11.023862
  C      -4.926236     -7.409564      9.989425
  H       0.309330     -3.623951      1.852207
  H       0.077540     -2.113075      0.944743
  H      -0.456656     -3.648405      0.238691
  H      -1.585172     -2.209843      2.706862
  H      -3.729367     -2.236788      1.396858
  H      -2.822304     -2.690881     -0.051558
  H      -1.596369     -0.549374     -0.022990
  H      -2.128459     -0.229730      1.636554
  H      -4.630756      0.063617      2.094433
  H      -6.690870      1.151454      1.280173
  H      -6.284352      3.210139     -2.685373
  H      -8.370123      4.253180     -3.518291
  H     -10.574966      3.582710     -2.564976
  H     -10.665282      1.843312     -0.779059
  H      -8.580882      0.778482      0.029758
  H      -5.057108      1.261833     -2.705113
  H      -2.984063      0.196337     -1.879858
  H      -8.137479     -3.107172      1.975029
  H      -6.731462     -2.149860      1.426935
  H      -7.933470     -1.434971      2.525723
  H      -5.933864     -1.975937      3.798921
  H      -8.136580     -4.011978      4.399905
  H      -8.162362     -2.318856      4.870311
  H      -6.372625     -2.570348      6.448128
  H      -5.758044     -4.000712      5.637828
  H      -7.954340     -5.899341      5.496475
  H      -8.983392     -7.412886      7.129801
  H      -8.547124     -8.887455      8.789290
  H      -9.586148    -10.439349     10.408143
  H     -10.776331     -9.548372     12.411589
  H     -10.924103     -7.084173     12.757927
  H      -9.924671     -5.535008     11.116769
  H      -7.954096     -4.690566     10.308124
  H      -6.953061     -3.153958      8.655826
  H      -0.849016     -4.239649      6.002862
  H      -0.997190     -4.111145      7.775808
  H      -1.089550     -5.701439      6.991619
  H      -3.050589     -3.371161      6.598791
  H      -3.806796     -3.978153      8.615797
  H      -4.719942     -5.123502      7.657559
  H      -2.162430     -5.706389      9.258717
  H      -2.983695     -6.917986      8.275600
  H      -3.522748     -4.542507     11.136933
  H      -5.118171     -4.955135     12.972014
  H      -6.678984     -9.153180     13.175390
  H      -8.306102     -9.550945     14.997622
  H      -9.458333     -7.626920     16.093849
  H      -8.971809     -5.301197     15.329802
  H      -7.362568     -4.909873     13.489548
  H      -6.493413     -8.509128     10.971791
  H      -4.881863     -8.103343      9.146014
  N      -3.561656     -2.372859      4.382455
  N      -3.569540     -1.206294      4.838921
  H      -2.748779     -0.661353      4.522059
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232011890998
  N      -2.308136     -4.126788      2.369638
  C      -2.286270     -5.311674      1.521229
  C      -2.764269     -6.510026      2.329107
  N      -4.011226     -6.165891      3.050123
  C      -5.195328     -6.121299      2.162285
  C      -6.242804     -5.180993      2.737091
  N      -5.608203     -3.944735      3.187997
  Mo     -3.714763     -4.080213      3.783394
  N      -3.307827     -5.064350      5.456276
  C      -3.309525     -6.521819      5.388865
  C      -4.231480     -6.981386      4.266902
  H      -3.690541     -6.965596      6.325426
  H      -2.287560     -6.929525      5.249461
  H      -5.272435     -6.813814      4.577392
  H      -4.104729     -8.057202      4.046406
  H      -6.992589     -4.985658      1.950737
  H      -6.791394     -5.681645      3.560263
  H      -4.857626     -5.733836      1.191511
  H      -5.603815     -7.136007      2.003442
  H      -1.265884     -5.535685      1.162308
  H      -2.910075     -5.185884      0.611960
  H      -2.008607     -6.753721      3.088477
  H      -2.913939     -7.399329      1.690161
  C      -0.387922     -3.097844      1.116170
  C      -1.741042     -2.896256      1.802045
  C      -2.762277     -2.186869      0.892899
  C      -2.455742     -0.701611      0.638849
  C      -3.679437      0.031504      0.155994
  C      -4.721065      0.320784      1.052143
  C      -5.890458      0.937103      0.619546
  C      -6.066772      1.293065     -0.730363
  C      -7.314253      1.940104     -1.190563
  C      -7.293139      2.916463     -2.202171
  C      -8.470531      3.525302     -2.634661
  C      -9.697740      3.172053     -2.065372
  C      -9.734940      2.203334     -1.059536
  C      -8.557212      1.594865     -0.627472
  C      -5.019892      1.011178     -1.623710
  C      -3.849920      0.390503     -1.186649
  C      -7.361780     -2.389330      2.320794
  C      -6.532823     -2.852298      3.524158
  C      -7.437755     -3.208100      4.720662
  C      -6.636924     -3.543128      5.985042
  C      -7.329666     -4.436413      6.979775
  C      -7.878197     -5.669068      6.587536
  C      -8.470684     -6.527189      7.509121
  C      -8.540846     -6.192570      8.873436
  C      -9.174656     -7.110462      9.844966
  C      -9.070867     -8.506903      9.693616
  C      -9.670018     -9.377119     10.606117
  C     -10.388141     -8.870406     11.693049
  C     -10.497698     -7.486836     11.858506
  C      -9.897097     -6.617665     10.946029
  C      -7.987009     -4.962426      9.270805
  C      -7.396607     -4.105937      8.341949
  C      -1.312420     -4.659957      6.882357
  C      -2.822900     -4.462345      6.705553
  C      -3.653879     -4.866896      7.952708
  C      -3.105606     -5.977964      8.866104
  C      -4.064500     -6.261706      9.992326
  C      -4.216268     -5.350442     11.047825
  C      -5.149060     -5.565595     12.057519
  C      -5.965459     -6.710967     12.058774
  C      -6.961140     -6.935741     13.127929
  C      -7.230338     -8.226036     13.607821
  C      -8.168878     -8.435833     14.616581
  C      -8.863245     -7.360369     15.167367
  C      -8.609347     -6.071448     14.698831
  C      -7.668751     -5.862323     13.691777
  C      -5.804759     -7.629302     11.008908
  C      -4.876656     -7.403324      9.994193
  H       0.312608     -3.631029      1.775242
  H       0.055874     -2.122436      0.870586
  H      -0.481838     -3.662061      0.176282
  H      -1.575876     -2.229009      2.663854
  H      -3.740083     -2.254422      1.396576
  H      -2.864061     -2.717721     -0.069168
  H      -1.632056     -0.584276     -0.081771
  H      -2.117849     -0.251644      1.589409
  H      -4.608450      0.060154      2.108632
  H      -6.674185      1.169668      1.343213
  H      -6.336876      3.217972     -2.635409
  H      -8.428582      4.287674     -3.414534
  H     -10.619032      3.649306     -2.402796
  H     -10.688952      1.913674     -0.613187
  H      -8.599579      0.821654      0.141679
  H      -5.134657      1.257798     -2.681160
  H      -3.055464      0.170343     -1.904534
  H      -8.108476     -3.137751      2.016217
  H      -6.710064     -2.173037      1.462502
  H      -7.906320     -1.467546      2.573882
  H      -5.892755     -2.010782      3.828791
  H      -8.087776     -4.052035      4.439474
  H      -8.115338     -2.360775      4.915713
  H      -6.312685     -2.614941      6.479525
  H      -5.703113     -4.046755      5.665581
  H      -7.847933     -5.966386      5.535675
  H      -8.908780     -7.466915      7.163188
  H      -8.488685     -8.912189      8.862955
  H      -9.565088    -10.457814     10.474050
  H     -10.848063     -9.550753     12.414466
  H     -11.046821     -7.079478     12.709593
  H     -10.000688     -5.538000     11.078577
  H      -7.987929     -4.688569     10.327779
  H      -6.955206     -3.164832      8.680115
  H      -0.786618     -4.271495      5.998297
  H      -0.947643     -4.116605      7.767366
  H      -1.038946     -5.718111      7.005268
  H      -2.987763     -3.385321      6.569872
  H      -3.782325     -3.966987      8.575710
  H      -4.668813     -5.138449      7.625616
  H      -2.134385     -5.663413      9.279931
  H      -2.920090     -6.903048      8.300696
  H      -3.586772     -4.457065     11.081250
  H      -5.226883     -4.849790     12.878065
  H      -6.681522     -9.071997     13.195858
  H      -8.357139     -9.447016     14.976117
  H      -9.599477     -7.525071     15.955876
  H      -9.154467     -5.223826     15.113308
  H      -7.497561     -4.855071     13.312813
  H      -6.445425     -8.511595     10.965203
  H      -4.786996     -8.124815      9.178009
  N      -3.518553     -2.395431      4.360787
  N      -3.525285     -1.227593      4.812400
  H      -2.743000     -0.664841      4.435117
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232214356442
  N      -2.295872     -4.112090      2.379261
  C      -2.275628     -5.290378      1.521763
  C      -2.758529     -6.494444      2.318011
  N      -4.005196     -6.153135      3.040178
  C      -5.187767     -6.093159      2.151518
  C      -6.232100     -5.152568      2.732623
  N      -5.593447     -3.923757      3.198327
  Mo     -3.700896     -4.071328      3.794910
  N      -3.292210     -5.076891      5.455020
  C      -3.304408     -6.533578      5.375313
  C      -4.229730     -6.977477      4.249454
  H      -3.687500     -6.982979      6.308439
  H      -2.285294     -6.946978      5.230952
  H      -5.269642     -6.806879      4.562687
  H      -4.109334     -8.052323      4.020042
  H      -6.978107     -4.945414      1.945300
  H      -6.786105     -5.658877      3.548879
  H      -4.846860     -5.699141      1.184469
  H      -5.602708     -7.103760      1.982632
  H      -1.255249     -5.514108      1.162390
  H      -2.897611     -5.154845      0.612639
  H      -2.004728     -6.747794      3.076292
  H      -2.908726     -7.377224      1.670019
  C      -0.381304     -3.068676      1.129652
  C      -1.735766     -2.876576      1.815567
  C      -2.760508     -2.170940      0.907315
  C      -2.462660     -0.683766      0.655946
  C      -3.689157      0.042382      0.169948
  C      -4.736838      0.322083      1.061776
  C      -5.910211      0.928184      0.624725
  C      -6.084675      1.282969     -0.725520
  C      -7.338056      1.914888     -1.191427
  C      -7.326043      2.890078     -2.205175
  C      -8.509385      3.482484     -2.645096
  C      -9.733564      3.113722     -2.081159
  C      -9.761676      2.146297     -1.072840
  C      -8.578021      1.554207     -0.633487
  C      -5.031298      1.011972     -1.614273
  C      -3.857303      0.401555     -1.172727
  C      -7.350206     -2.358691      2.352223
  C      -6.516729     -2.833639      3.547770
  C      -7.419848     -3.200756      4.742887
  C      -6.618863     -3.550390      6.002967
  C      -7.315410     -4.451906      6.987293
  C      -7.857524     -5.683007      6.582144
  C      -8.461676     -6.545591      7.491698
  C      -8.547376     -6.218182      8.857083
  C      -9.196749     -7.135699      9.817408
  C      -9.107413     -8.530743      9.658651
  C      -9.720108     -9.397989     10.563165
  C     -10.436215     -8.889639     11.649879
  C     -10.530886     -7.507519     11.822900
  C      -9.918135     -6.641357     10.917471
  C      -7.996533     -4.991941      9.267635
  C      -7.396881     -4.129657      8.350176
  C      -1.288125     -4.706696      6.877277
  C      -2.796546     -4.489971      6.707617
  C      -3.626950     -4.893983      7.955378
  C      -3.098880     -6.028127      8.853237
  C      -4.054506     -6.293039      9.986912
  C      -4.163685     -5.390640     11.055261
  C      -5.094885     -5.584087     12.070922
  C      -5.955059     -6.696144     12.063692
  C      -6.953199     -6.894819     13.135569
  C      -7.284882     -8.183097     13.587787
  C      -8.226854     -8.368702     14.597997
  C      -8.861156     -7.269872     15.179882
  C      -8.544193     -5.982523     14.739835
  C      -7.601725     -5.798267     13.729806
  C      -5.836004     -7.606581     11.001706
  C      -4.907456     -7.403601      9.982674
  H       0.322521     -3.597978      1.788259
  H       0.056222     -2.090664      0.884918
  H      -0.471948     -3.632771      0.189655
  H      -1.574686     -2.210474      2.678761
  H      -3.737935     -2.245698      1.409804
  H      -2.858791     -2.699940     -0.055710
  H      -1.638357     -0.561457     -0.062907
  H      -2.129489     -0.232765      1.607286
  H      -4.626695      0.060638      2.118092
  H      -6.699314      1.152056      1.344994
  H      -6.372606      3.203266     -2.635091
  H      -8.474453      4.243779     -3.427155
  H     -10.659496      3.577763     -2.424655
  H     -10.713129      1.844459     -0.630685
  H      -8.613306      0.781349      0.137142
  H      -5.144050      1.257789     -2.671963
  H      -3.058414      0.188501     -1.887546
  H      -8.099111     -3.103727      2.044048
  H      -6.702279     -2.134914      1.492955
  H      -7.892613     -1.438998      2.616646
  H      -5.875523     -1.995558      3.859221
  H      -8.070993     -4.041483      4.454478
  H      -8.096365     -2.355264      4.947411
  H      -6.292651     -2.628559      6.507537
  H      -5.687116     -4.052626      5.678500
  H      -7.814727     -5.973738      5.528951
  H      -8.896982     -7.482024      7.135429
  H      -8.527226     -8.937038      8.828208
  H      -9.627346    -10.477448     10.425614
  H     -10.907236     -9.567499     12.364658
  H     -11.079601     -7.099672     12.673223
  H     -10.009914     -5.562624     11.055192
  H      -8.009926     -4.724506     10.326159
  H      -6.961163     -3.189687      8.698399
  H      -0.761818     -4.317836      5.993458
  H      -0.913793     -4.173454      7.764568
  H      -1.026940     -5.769157      6.991782
  H      -2.948630     -3.409774      6.581121
  H      -3.732254     -3.999545      8.590301
  H      -4.649110     -5.140221      7.631052
  H      -2.115122     -5.744023      9.259433
  H      -2.945873     -6.952934      8.278102
  H      -3.501957     -4.521492     11.093696
  H      -5.139891     -4.875580     12.900296
  H      -6.782905     -9.048195     13.152332
  H      -8.464787     -9.379285     14.934586
  H      -9.599487     -7.415195     15.970001
  H      -9.041937     -5.116278     15.178695
  H      -7.381689     -4.790238     13.373867
  H      -6.509234     -8.463436     10.951448
  H      -4.851743     -8.117057      9.156433
  N      -3.498860     -2.393895      4.388500
  N      -3.499081     -1.230425      4.851570
  H      -2.731204     -0.659296      4.455974
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232274367904
  N      -2.284388     -4.107290      2.375032
  C      -2.268872     -5.285881      1.516671
  C      -2.749255     -6.489978      2.315176
  N      -3.992443     -6.147479      3.043496
  C      -5.180049     -6.083994      2.160948
  C      -6.219790     -5.141679      2.749156
  N      -5.575527     -3.914509      3.214481
  Mo     -3.680105     -4.067959      3.801089
  N      -3.262380     -5.078303      5.456542
  C      -3.277780     -6.535288      5.373295
  C      -4.212472     -6.974065      4.252552
  H      -3.654355     -6.986916      6.308034
  H      -2.260577     -6.949978      5.219653
  H      -5.249831     -6.800628      4.572513
  H      -4.097091     -8.048816      4.019915
  H      -6.969381     -4.931473      1.965867
  H      -6.771196     -5.648318      3.567010
  H      -4.843582     -5.689715      1.192342
  H      -5.598329     -7.093421      1.993070
  H      -1.250432     -5.510220      1.151974
  H      -2.895411     -5.149783      0.610717
  H      -1.992099     -6.743630      3.069936
  H      -2.903201     -7.372782      1.668065
  C      -0.381751     -3.061236      1.109412
  C      -1.731800     -2.870585      1.804728
  C      -2.764586     -2.169780      0.901626
  C      -2.470837     -0.683096      0.641908
  C      -3.701713      0.038688      0.160425
  C      -4.745664      0.317862      1.056669
  C      -5.922821      0.919894      0.623868
  C      -6.104853      1.270988     -0.726364
  C      -7.362078      1.898995     -1.187553
  C      -7.357313      2.873821     -2.201556
  C      -8.544221      3.462737     -2.636692
  C      -9.764761      3.090452     -2.067847
  C      -9.785669      2.123176     -1.059385
  C      -8.598455      1.534787     -0.624548
  C      -5.055240      1.000468     -1.619672
  C      -3.877552      0.393980     -1.182371
  C      -7.336882     -2.343714      2.386406
  C      -6.495571     -2.824214      3.573989
  C      -7.392218     -3.194906      4.772929
  C      -6.586339     -3.553787      6.027554
  C      -7.284930     -4.455643      7.009680
  C      -7.817821     -5.690092      6.603180
  C      -8.433908     -6.548888      7.508150
  C      -8.541188     -6.213533      8.870064
  C      -9.209161     -7.123406      9.824448
  C      -9.126295     -8.519085      9.672535
  C      -9.763708     -9.377594     10.566769
  C     -10.497945     -8.859666     11.636415
  C     -10.585566     -7.476864     11.803127
  C      -9.948281     -6.619518     10.908190
  C      -7.996653     -4.985436      9.282589
  C      -7.384631     -4.127243      8.369607
  C      -1.256403     -4.724415      6.882634
  C      -2.763419     -4.496916      6.711010
  C      -3.599439     -4.898854      7.956572
  C      -3.080995     -6.038003      8.853592
  C      -4.045452     -6.301511      9.980653
  C      -4.156591     -5.403004     11.052226
  C      -5.095386     -5.595911     12.061438
  C      -5.962345     -6.702612     12.043746
  C      -6.968647     -6.899332     13.108856
  C      -7.314543     -8.187952     13.551101
  C      -8.261542     -8.370614     14.557486
  C      -8.886368     -7.268235     15.146203
  C      -8.555638     -5.980526     14.715694
  C      -7.608685     -5.799329     13.708893
  C      -5.841211     -7.609188     10.978727
  C      -4.904120     -7.407509      9.966935
  H       0.327569     -3.587962      1.764449
  H       0.051949     -2.082542      0.859550
  H      -0.477970     -3.627953      0.171166
  H      -1.566136     -2.202082      2.665355
  H      -3.737794     -2.244580      1.412172
  H      -2.869308     -2.702893     -0.058726
  H      -1.651621     -0.562731     -0.083117
  H      -2.131944     -0.227245      1.589067
  H      -4.629960      0.058449      2.113064
  H      -6.708980      1.143656      1.347390
  H      -6.406822      3.189822     -2.635231
  H      -8.514922      4.224117     -3.418684
  H     -10.693474      3.551791     -2.407650
  H     -10.734273      1.818540     -0.613439
  H      -8.628059      0.762072      0.146332
  H      -5.173864      1.243505     -2.677465
  H      -3.081682      0.181037     -1.900603
  H      -8.088570     -3.086889      2.080913
  H      -6.695201     -2.116958      1.523366
  H      -7.876367     -1.424723      2.658516
  H      -5.851586     -1.987907      3.884649
  H      -8.046941     -4.032929      4.484407
  H      -8.065269     -2.348985      4.985950
  H      -6.255655     -2.635133      6.535354
  H      -5.657637     -4.057481      5.698095
  H      -7.759121     -5.985412      5.552091
  H      -8.863305     -7.487226      7.150476
  H      -8.533532     -8.932655      8.854575
  H      -9.677237    -10.457513     10.434403
  H     -10.989792     -9.530322     12.342009
  H     -11.149202     -7.061938     12.639857
  H     -10.036096     -5.539929     11.039182
  H      -8.027340     -4.712023     10.339189
  H      -6.956576     -3.184161      8.718806
  H      -0.725817     -4.339758      5.999263
  H      -0.879874     -4.193125      7.770333
  H      -1.002947     -5.788544      6.998195
  H      -2.907729     -3.415311      6.587375
  H      -3.701516     -4.005046      8.593300
  H      -4.622269     -5.139812      7.628762
  H      -2.097774     -5.760626      9.265685
  H      -2.930275     -6.962069      8.276202
  H      -3.490025     -4.538032     11.098912
  H      -5.141505     -4.890928     12.893765
  H      -6.819782     -9.056015     13.111034
  H      -8.510644     -9.381557     14.886175
  H      -9.628172     -7.411227     15.933815
  H      -9.045554     -5.111334     15.160070
  H      -7.376802     -4.790423     13.361461
  H      -6.518099     -8.462688     10.920995
  H      -4.846437     -8.118189      9.138347
  N      -3.472576     -2.389819      4.393921
  N      -3.467348     -1.226359      4.857322
  H      -2.728180     -0.643447      4.426311
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232337869499
  N      -2.273664     -4.104267      2.370764
  C      -2.261589     -5.280896      1.508655
  C      -2.741502     -6.486548      2.306207
  N      -3.981749     -6.144285      3.039575
  C      -5.172577     -6.073061      2.162212
  C      -6.207874     -5.130044      2.757816
  N      -5.557864     -3.906275      3.227334
  Mo     -3.660784     -4.067343      3.805949
  N      -3.235711     -5.085822      5.453317
  C      -3.254123     -6.542986      5.363108
  C      -4.198716     -6.974406      4.246871
  H      -3.622266     -6.999642      6.298513
  H      -2.239156     -6.958142      5.196888
  H      -5.233372     -6.798356      4.573820
  H      -4.088921     -8.049034      4.010622
  H      -6.958906     -4.914966      1.977452
  H      -6.758928     -5.639119      3.574318
  H      -4.838538     -5.676130      1.193865
  H      -5.596260     -7.079858      1.991388
  H      -1.244685     -5.505426      1.140069
  H      -2.890659     -5.142015      0.604987
  H      -1.982042     -6.742149      3.057681
  H      -2.897664     -7.368051      1.657858
  C      -0.381447     -3.051089      1.094559
  C      -1.728696     -2.864327      1.797686
  C      -2.768510     -2.166971      0.899915
  C      -2.476549     -0.681599      0.631392
  C      -3.711746      0.037721      0.156974
  C      -4.748918      0.320687      1.059924
  C      -5.930039      0.919850      0.633376
  C      -6.122762      1.264026     -0.717110
  C      -7.384304      1.888538     -1.171626
  C      -7.387942      2.861210     -2.187214
  C      -8.579062      3.446449     -2.616105
  C      -9.795426      3.072098     -2.039495
  C      -9.807918      2.106827     -1.029380
  C      -8.616449      1.522354     -0.600531
  C      -5.079933      0.989935     -1.617417
  C      -3.898368      0.386339     -1.186267
  C      -7.326617     -2.330443      2.419981
  C      -6.475993     -2.817110      3.598665
  C      -7.366481     -3.194525      4.800652
  C      -6.556105     -3.564108      6.050597
  C      -7.258578     -4.466953      7.028250
  C      -7.761954     -5.713320      6.621517
  C      -8.391552     -6.570254      7.518513
  C      -8.541268     -6.220641      8.872789
  C      -9.220975     -7.129204      9.820387
  C      -9.133589     -8.525363      9.675092
  C      -9.782807     -9.381911     10.563044
  C     -10.532345     -8.861551     11.620728
  C     -10.624189     -7.478038     11.781320
  C      -9.976661     -6.622813     10.891968
  C      -8.024695     -4.980813      9.285920
  C      -7.400033     -4.124204      8.380390
  C      -1.227359     -4.755587      6.884139
  C      -2.732516     -4.514640      6.711375
  C      -3.573166     -4.915545      7.954759
  C      -3.064665     -6.059879      8.850987
  C      -4.034904     -6.314522      9.976143
  C      -4.139513     -5.415674     11.048583
  C      -5.085567     -5.598495     12.053472
  C      -5.966706     -6.694477     12.030457
  C      -6.984177     -6.875938     13.088149
  C      -7.356451     -8.158882     13.525844
  C      -8.314820     -8.326383     14.524347
  C      -8.924414     -7.214082     15.110976
  C      -8.567499     -5.931839     14.684827
  C      -7.609913     -5.765750     13.685015
  C      -5.849998     -7.603358     10.966612
  C      -4.905601     -7.411746      9.959131
  H       0.332292     -3.576058      1.746156
  H       0.048020     -2.071137      0.842044
  H      -0.481479     -3.619021      0.157403
  H      -1.560339     -2.195335      2.657312
  H      -3.737451     -2.241088      1.418536
  H      -2.879801     -2.704141     -0.057540
  H      -1.664766     -0.565879     -0.102679
  H      -2.128101     -0.221331      1.572980
  H      -4.625356      0.065265      2.116548
  H      -6.710924      1.146515      1.361910
  H      -6.440886      3.178675     -2.627251
  H      -8.556303      4.206483     -3.399285
  H     -10.727458      3.530437     -2.374573
  H     -10.753186      1.800527     -0.577391
  H      -8.639523      0.751254      0.171905
  H      -5.206891      1.227908     -2.675507
  H      -3.107914      0.170451     -1.909792
  H      -8.082111     -3.071303      2.118646
  H      -6.692880     -2.100913      1.551741
  H      -7.862092     -1.411797      2.701423
  H      -5.830869     -1.981942      3.910197
  H      -8.022188     -4.031625      4.510642
  H      -8.038343     -2.349910      5.023215
  H      -6.223604     -2.648483      6.563338
  H      -5.629608     -4.069070      5.716371
  H      -7.667494     -6.018812      5.575967
  H      -8.797524     -7.518348      7.159797
  H      -8.528285     -8.941483      8.867626
  H      -9.693583    -10.462122     10.435816
  H     -11.034788     -9.530274     12.320703
  H     -11.200944     -7.061746     12.608388
  H     -10.069033     -5.543028     11.017386
  H      -8.088661     -4.696016     10.337804
  H      -6.996482     -3.170422      8.729572
  H      -0.692247     -4.372905      6.002916
  H      -0.848611     -4.230089      7.773996
  H      -0.983505     -5.822073      6.996968
  H      -2.867932     -3.431204      6.594049
  H      -3.670066     -4.022488      8.593763
  H      -4.596963     -5.150206      7.624491
  H      -2.078855     -5.792931      9.263556
  H      -2.924060     -6.985941      8.273168
  H      -3.462857     -4.558399     11.098802
  H      -5.127556     -4.892719     12.885477
  H      -6.875042     -9.035184     13.087107
  H      -8.585372     -9.333369     14.848555
  H      -9.674780     -7.345309     15.892666
  H      -9.044796     -5.054801     15.127735
  H      -7.356940     -4.760274     13.342010
  H      -6.536033     -8.449641     10.905611
  H      -4.852856     -8.122601      9.130189
  N      -3.449134     -2.388808      4.398466
  N      -3.438583     -1.225985      4.863775
  H      -2.738312     -0.626427      4.393000
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232371868064
  N      -2.262141     -4.104280      2.355542
  C      -2.257294     -5.278016      1.489054
  C      -2.731013     -6.486124      2.286797
  N      -3.964791     -6.145610      3.031885
  C      -5.163081     -6.066508      2.165187
  C      -6.191709     -5.124841      2.775606
  N      -5.535159     -3.905255      3.248450
  Mo     -3.633080     -4.073530      3.806961
  N      -3.194543     -5.100984      5.444170
  C      -3.215233     -6.557985      5.345747
  C      -4.172941     -6.981174      4.237273
  H      -3.571792     -7.020461      6.282631
  H      -2.202930     -6.972743      5.163749
  H      -5.203694     -6.803199      4.575165
  H      -4.069190     -8.055148      3.994889
  H      -6.948830     -4.902956      2.002786
  H      -6.737570     -5.638597      3.592647
  H      -4.836614     -5.664607      1.196234
  H      -5.590975     -7.071115      1.991713
  H      -1.243605     -5.501739      1.111040
  H      -2.893979     -5.136001      0.591133
  H      -1.964988     -6.743766      3.030964
  H      -2.892519     -7.365833      1.637168
  C      -0.386277     -3.044104      1.062081
  C      -1.726848     -2.861322      1.779100
  C      -2.777015     -2.164833      0.893082
  C      -2.486485     -0.680727      0.617383
  C      -3.725889      0.038888      0.154754
  C      -4.753015      0.325921      1.067582
  C      -5.937993      0.924762      0.651691
  C      -6.144830      1.263827     -0.697729
  C      -7.411450      1.885593     -1.141479
  C      -7.426725      2.853357     -2.161899
  C      -8.622947      3.434344     -2.581994
  C      -9.832742      3.060567     -1.991356
  C      -9.833544      2.100500     -0.975822
  C      -8.636990      1.520145     -0.555972
  C      -5.111972      0.985902     -1.608092
  C      -3.926314      0.383338     -1.187380
  C      -7.312742     -2.322407      2.473296
  C      -6.448814     -2.818837      3.638111
  C      -7.327412     -3.206553      4.845127
  C      -6.507596     -3.588205      6.085554
  C      -7.213487     -4.492648      7.058848
  C      -7.689443     -5.749348      6.651628
  C      -8.335073     -6.604377      7.538975
  C      -8.529475     -6.241834      8.884048
  C      -9.230615     -7.145428      9.820839
  C      -9.136199     -8.542755      9.689467
  C      -9.807280     -9.394068     10.566191
  C     -10.586492     -8.867309     11.598629
  C     -10.685388     -7.482427     11.745805
  C     -10.015999     -6.632657     10.868018
  C      -8.037880     -4.992574      9.298455
  C      -7.396617     -4.138023      8.402370
  C      -1.188843     -4.796184      6.885117
  C      -2.690109     -4.537946      6.705335
  C      -3.541605     -4.930979      7.944246
  C      -3.045676     -6.073359      8.849954
  C      -4.026752     -6.314768      9.968566
  C      -4.139193     -5.405056     11.031059
  C      -5.097124     -5.574304     12.026869
  C      -5.982134     -6.667352     12.005086
  C      -7.013834     -6.832167     13.051699
  C      -7.399446     -8.107500     13.498599
  C      -8.371580     -8.258463     14.486241
  C      -8.982030     -7.137072     15.052969
  C      -8.612153     -5.862199     14.617262
  C      -7.641022     -5.712479     13.627980
  C      -5.855753     -7.588540     10.953040
  C      -4.900244     -7.409832      9.953774
  H       0.334130     -3.570148      1.705144
  H       0.039421     -2.063190      0.808157
  H      -0.495193     -3.609810      0.124921
  H      -1.551111     -2.193875      2.638239
  H      -3.739569     -2.237857      1.423366
  H      -2.899966     -2.703977     -0.061554
  H      -1.683824     -0.569027     -0.127007
  H      -2.125721     -0.218081      1.552918
  H      -4.618879      0.073112      2.123361
  H      -6.711205      1.154174      1.387349
  H      -6.484734      3.169828     -2.613528
  H      -8.609305      4.190363     -3.369727
  H     -10.768770      3.515356     -2.319736
  H     -10.773643      1.794661     -0.512935
  H      -8.650923      0.752811      0.220811
  H      -5.250191      1.219914     -2.665486
  H      -3.143816      0.164270     -1.918399
  H      -8.072978     -3.060243      2.176224
  H      -6.690008     -2.087070      1.598693
  H      -7.843213     -1.405211      2.768453
  H      -5.800438     -1.986397      3.950068
  H      -7.985238     -4.042218      4.554997
  H      -7.997179     -2.364332      5.081750
  H      -6.169440     -2.677308      6.603109
  H      -5.585500     -4.094581      5.742386
  H      -7.561226     -6.062413      5.612012
  H      -8.720462     -7.559934      7.178403
  H      -8.508044     -8.964683      8.902906
  H      -9.712366    -10.475354     10.450128
  H     -11.107182     -9.531855     12.289347
  H     -11.285673     -7.061212     12.553295
  H     -10.114929     -5.552180     10.982204
  H      -8.136532     -4.697208     10.344635
  H      -7.015412     -3.175565      8.752445
  H      -0.645154     -4.420457      6.006346
  H      -0.808991     -4.274133      7.776325
  H      -0.957873     -5.865185      7.000463
  H      -2.813087     -3.453069      6.589190
  H      -3.639104     -4.035087      8.578917
  H      -4.563761     -5.163008      7.607394
  H      -2.061059     -5.810718      9.267927
  H      -2.907621     -7.004038      8.278929
  H      -3.460088     -4.549638     11.080121
  H      -5.145637     -4.859721     12.850930
  H      -6.918484     -8.991006     13.075134
  H      -8.652953     -9.259915     14.817354
  H      -9.743234     -7.255564     15.826084
  H      -9.090001     -4.978183     15.044326
  H      -7.377983     -4.712656     13.277192
  H      -6.542611     -8.434227     10.894233
  H      -4.840643     -8.129720      9.133128
  N      -3.414896     -2.397298      4.403118
  N      -3.397848     -1.235890      4.871337
  H      -2.742917     -0.619239      4.358998
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232403260039
  N      -2.256877     -4.108321      2.349478
  C      -2.250775     -5.284105      1.485389
  C      -2.726919     -6.490246      2.284720
  N      -3.961572     -6.147199      3.027292
  C      -5.158001     -6.067306      2.158511
  C      -6.186900     -5.125493      2.767449
  N      -5.530365     -3.906041      3.241377
  Mo     -3.628679     -4.074709      3.800791
  N      -3.194667     -5.099671      5.440238
  C      -3.216505     -6.557150      5.342906
  C      -4.172865     -6.981001      4.233783
  H      -3.574171     -7.017967      6.279941
  H      -2.204468     -6.972709      5.162413
  H      -5.203958     -6.800932      4.568898
  H      -4.070284     -8.055494      3.993475
  H      -6.942837     -4.903239      1.993970
  H      -6.734265     -5.639338      3.583126
  H      -4.828984     -5.664657      1.190849
  H      -5.585883     -7.071569      1.983268
  H      -1.236456     -5.509142      1.110358
  H      -2.885163     -5.143876      0.585681
  H      -1.962244     -6.746611      3.030538
  H      -2.888379     -7.371348      1.637074
  C      -0.380972     -3.053373      1.050964
  C      -1.719678     -2.866964      1.770356
  C      -2.770965     -2.169894      0.886514
  C      -2.479499     -0.686565      0.607567
  C      -3.721527      0.033565      0.152155
  C      -4.742251      0.323068      1.071608
  C      -5.929568      0.922379      0.662880
  C      -6.145076      1.259493     -0.685795
  C      -7.413824      1.882506     -1.122011
  C      -7.433836      2.849828     -2.142398
  C      -8.632077      3.432054     -2.555184
  C      -9.839102      3.059953     -1.957144
  C      -9.835131      2.100427     -0.941508
  C      -8.636547      1.518847     -0.528879
  C      -5.118703      0.979015     -1.602927
  C      -3.930736      0.375948     -1.189360
  C      -7.308252     -2.323394      2.465447
  C      -6.443503     -2.819195      3.630356
  C      -7.321189     -3.205567      4.838344
  C      -6.500784     -3.584379      6.080244
  C      -7.209772     -4.485595      7.054213
  C      -7.668188     -5.750344      6.652889
  C      -8.316856     -6.603413      7.539579
  C      -8.532745     -6.231269      8.878437
  C      -9.231840     -7.135816      9.815969
  C      -9.126599     -8.533115      9.690739
  C      -9.792111     -9.386853     10.570069
  C     -10.577029     -8.862884     11.599614
  C     -10.687266     -7.477924     11.740656
  C     -10.023875     -6.625901     10.860074
  C      -8.060503     -4.972768      9.286479
  C      -7.416090     -4.119882      8.391091
  C      -1.195605     -4.796617      6.890273
  C      -2.695568     -4.536766      6.703600
  C      -3.552864     -4.929592      7.938950
  C      -3.055316     -6.065958      8.851043
  C      -4.037010     -6.307453      9.969115
  C      -4.154658     -5.394655     11.028356
  C      -5.111057     -5.566636     12.025161
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  C      -7.394422     -8.109913     13.508594
  C      -8.366796     -8.263527     14.495549
  C      -8.987346     -7.144601     15.055370
  C      -8.627057     -5.869352     14.613744
  C      -7.655634     -5.716871     13.625119
  C      -5.856427     -7.590414     10.959392
  C      -4.903451     -7.408186      9.958357
  H       0.338714     -3.581934      1.692913
  H       0.047313     -2.073493      0.796701
  H      -0.493103     -3.618593      0.113677
  H      -1.540959     -2.199497      2.629033
  H      -3.731805     -2.240340      1.420185
  H      -2.898346     -2.710668     -0.066674
  H      -1.681216     -0.576332     -0.141804
  H      -2.112404     -0.223755      1.540606
  H      -4.600982      0.071998      2.127001
  H      -6.697575      1.154159      1.403398
  H      -6.493843      3.164945     -2.599543
  H      -8.622185      4.187826     -3.342876
  H     -10.776737      3.515655     -2.279823
  H     -10.773110      1.795982     -0.472881
  H      -8.646652      0.752134      0.248264
  H      -5.264102      1.211676     -2.659712
  H      -3.153177      0.155198     -1.925271
  H      -8.071130     -3.059884      2.171762
  H      -6.686700     -2.091650      1.588851
  H      -7.835850     -1.403998      2.759605
  H      -5.794682     -1.986553      3.940871
  H      -7.977655     -4.043217      4.550733
  H      -7.992059     -2.363461      5.073874
  H      -6.161803     -2.672333      6.595300
  H      -5.579294     -4.093783      5.738342
  H      -7.523798     -6.069946      5.617535
  H      -8.686824     -7.566135      7.182399
  H      -8.492709     -8.954413      8.908431
  H      -9.688083    -10.467963     10.458172
  H     -11.093159     -9.529343     12.292759
  H     -11.291360     -7.058024     12.546199
  H     -10.132694     -5.545922     10.970546
  H      -8.175476     -4.668186     10.328083
  H      -7.049439     -3.150673      8.737303
  H      -0.646576     -4.420911      6.015050
  H      -0.819987     -4.276123      7.784023
  H      -0.966658     -5.865987      7.006118
  H      -2.817712     -3.451929      6.586363
  H      -3.658226     -4.031931      8.569852
  H      -4.571838     -5.167884      7.597574
  H      -2.072491     -5.798246      9.269928
  H      -2.912263     -6.998921      8.284739
  H      -3.480545     -4.535019     11.074189
  H      -5.163908     -4.849655     12.846822
  H      -6.906032     -8.991141     13.089665
  H      -8.640687     -9.265111     14.831754
  H      -9.748819     -7.265315     15.827890
  H      -9.112902     -4.987451     15.035482
  H      -7.400108     -4.717228     13.269122
  H      -6.536757     -8.441692     10.905499
  H      -4.839418     -8.130934      9.140611
  N      -3.411116     -2.396988      4.392978
  N      -3.393352     -1.235151      4.859931
  H      -2.750003     -0.614776      4.337972
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232424054104
  N      -2.253318     -4.112248      2.344004
  C      -2.245687     -5.288975      1.481480
  C      -2.722897     -6.494427      2.280681
  N      -3.958112     -6.150434      3.021777
  C      -5.153161     -6.070272      2.151217
  C      -6.183017     -5.129854      2.759989
  N      -5.527831     -3.910744      3.235401
  Mo     -3.625989     -4.078231      3.794684
  N      -3.195479     -5.102266      5.435683
  C      -3.218347     -6.559735      5.339171
  C      -4.171665     -6.983996      4.228133
  H      -3.578758     -7.018891      6.276130
  H      -2.206041     -6.976048      5.162000
  H      -5.203623     -6.803757      4.560432
  H      -4.068440     -8.058422      3.988111
  H      -6.938566     -4.906773      1.986345
  H      -6.730675     -5.644845      3.574796
  H      -4.822682     -5.665677      1.184858
  H      -5.579641     -7.074698      1.973780
  H      -1.230597     -5.514292      1.108709
  H      -2.878327     -5.149615      0.580392
  H      -1.959124     -6.750658      3.027557
  H      -2.884326     -7.375758      1.633369
  C      -0.377945     -3.060474      1.042009
  C      -1.714537     -2.872139      1.764054
  C      -2.766778     -2.173171      0.883076
  C      -2.474444     -0.689892      0.603892
  C      -3.717946      0.031985      0.155316
  C      -4.733081      0.322599      1.080607
  C      -5.922121      0.922909      0.678621
  C      -6.145006      1.259933     -0.668944
  C      -7.415971      1.883182     -1.098354
  C      -7.441332      2.850100     -2.119185
  C      -8.641765      3.432028     -2.525992
  C      -9.845648      3.060140     -1.921439
  C      -9.836315      2.101224     -0.905148
  C      -8.635551      1.519926     -0.498456
  C      -5.124077      0.978593     -1.591885
  C      -3.934329      0.374513     -1.185059
  C      -7.306455     -2.329076      2.459671
  C      -6.440958     -2.824511      3.624306
  C      -7.317350     -3.211236      4.832890
  C      -6.495796     -3.586104      6.075309
  C      -7.205596     -4.486425      7.049542
  C      -7.652015     -5.756850      6.651579
  C      -8.300795     -6.610286      7.537766
  C      -8.529688     -6.233506      8.873209
  C      -9.228483     -7.138761      9.810194
  C      -9.114584     -8.535825      9.689773
  C      -9.777917     -9.391069     10.569150
  C     -10.569564     -8.869188     11.594573
  C     -10.688882     -7.484515     11.730772
  C     -10.027993     -6.631049     10.849666
  C      -8.070174     -4.968951      9.277706
  C      -7.424994     -4.115668      8.382913
  C      -1.200263     -4.801038      6.889456
  C      -2.698984     -4.538835      6.699351
  C      -3.559931     -4.929638      7.932809
  C      -3.062660     -6.061573      8.850327
  C      -4.044236     -6.299932      9.968745
  C      -4.166227     -5.381102     11.022080
  C      -5.122328     -5.550400     12.019221
  C      -5.994610     -6.653539     12.008398
  C      -7.025342     -6.819327     13.055710
  C      -7.394927     -8.093718     13.517432
  C      -8.368386     -8.245293     14.503355
  C      -8.996320     -7.125719     15.052798
  C      -8.642060     -5.851810     14.602572
  C      -7.669258     -5.701322     13.615354
  C      -5.858531     -7.583581     10.965584
  C      -4.906252     -7.403743      9.963788
  H       0.341945     -3.591397      1.681834
  H       0.052131     -2.081210      0.788391
  H      -0.493145     -3.623945      0.104004
  H      -1.532947     -2.205491      2.622915
  H      -3.726466     -2.241961      1.419144
  H      -2.898007     -2.713644     -0.069797
  H      -1.679230     -0.579401     -0.148732
  H      -2.102639     -0.228538      1.535856
  H      -4.585884      0.071747      2.135202
  H      -6.685733      1.155534      1.423378
  H      -6.503632      3.164925     -2.581266
  H      -8.636060      4.187355     -3.314226
  H     -10.785035      3.515456     -2.239503
  H     -10.771864      1.797083     -0.431496
  H      -8.641440      0.753591      0.279177
  H      -5.275625      1.211048     -2.647854
  H      -3.161137      0.152881     -1.925271
  H      -8.070536     -3.064973      2.167475
  H      -6.685426     -2.098918      1.582326
  H      -7.832741     -1.408763      2.753289
  H      -5.792120     -1.991667      3.934145
  H      -7.971827     -4.050914      4.547123
  H      -7.990201     -2.370410      5.067373
  H      -6.156433     -2.673189      6.588190
  H      -5.574983     -4.096836      5.733851
  H      -7.498547     -6.079828      5.618412
  H      -8.660109     -7.577971      7.182194
  H      -8.475281     -8.956469      8.911531
  H      -9.666591    -10.471767     10.460291
  H     -11.083213     -9.536810     12.288338
  H     -11.298058     -7.065246     12.532914
  H     -10.144778     -5.551537     10.956964
  H      -8.194975     -4.659224     10.316751
  H      -7.068248     -3.142008      8.727390
  H      -0.648308     -4.425752      6.016016
  H      -0.825908     -4.281754      7.784372
  H      -0.973389     -5.870942      7.005702
  H      -2.819284     -3.454010      6.579896
  H      -3.670546     -4.030199      8.559968
  H      -4.576738     -5.171547      7.588657
  H      -2.080911     -5.790565      9.269662
  H      -2.917022     -6.996538      8.288282
  H      -3.495961     -4.518361     11.062595
  H      -5.178965     -4.828427     12.836200
  H      -6.900145     -8.974976     13.106630
  H      -8.637172     -9.245630     14.847095
  H      -9.758790     -7.244860     15.824398
  H      -9.133899     -4.969597     15.016301
  H      -7.418551     -4.703194     13.251897
  H      -6.535709     -8.437410     10.916683
  H      -4.839341     -8.130896      9.150287
  N      -3.408745     -2.400831      4.387394
  N      -3.390246     -1.239545      4.855160
  H      -2.746616     -0.619663      4.332969
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232438041478
  N      -2.244165     -4.118008      2.337462
  C      -2.235436     -5.295795      1.476697
  C      -2.714269     -6.500396      2.275693
  N      -3.949706     -6.154832      3.015467
  C      -5.143678     -6.073719      2.143365
  C      -6.173858     -5.133922      2.751924
  N      -5.519070     -3.915826      3.229093
  Mo     -3.617173     -4.083270      3.787929
  N      -3.190196     -5.107621      5.430116
  C      -3.214754     -6.564902      5.334119
  C      -4.165583     -6.988687      4.221172
  H      -3.578041     -7.022430      6.271014
  H      -2.202307     -6.982388      5.160133
  H      -5.198288     -6.808393      4.551225
  H      -4.061899     -8.062863      3.980532
  H      -6.928643     -4.909214      1.978000
  H      -6.722407     -5.649535      3.565838
  H      -4.811779     -5.667520      1.178142
  H      -5.569415     -7.078080      1.963954
  H      -1.219648     -5.521758      1.106109
  H      -2.866302     -5.157058      0.574235
  H      -1.951636     -6.757194      3.023635
  H      -2.876179     -7.381680      1.628475
  C      -0.372712     -3.067465      1.028369
  C      -1.706011     -2.878785      1.755642
  C      -2.761564     -2.179115      0.879236
  C      -2.470827     -0.695524      0.599305
  C      -3.717777      0.026992      0.161561
  C      -4.724884      0.316905      1.095805
  C      -5.917476      0.917097      0.704465
  C      -6.152184      1.254616     -0.641001
  C      -7.427270      1.877043     -1.059168
  C      -7.462314      2.844515     -2.079275
  C      -8.666756      3.425566     -2.475405
  C      -9.865063      3.052389     -1.860617
  C      -9.846074      2.092976     -0.844929
  C      -8.641302      1.512518     -0.448902
  C      -5.139176      0.974203     -1.572895
  C      -3.945744      0.370205     -1.176729
  C      -7.297594     -2.333237      2.454782
  C      -6.431337     -2.829434      3.618611
  C      -7.306598     -3.216182      4.828016
  C      -6.484297     -3.588576      6.070753
  C      -7.196258     -4.487759      7.044342
  C      -7.629978     -5.763546      6.648895
  C      -8.281501     -6.616899      7.532887
  C      -8.526356     -6.235402      8.864261
  C      -9.227832     -7.140802      9.799027
  C      -9.103983     -8.537607      9.685578
  C      -9.768637     -9.393514     10.563106
  C     -10.571911     -8.872832     11.580153
  C     -10.701696     -7.488531     11.709194
  C     -10.039325     -6.634424     10.829687
  C      -8.079650     -4.965507      9.266249
  C      -7.431327     -4.112153      8.373515
  C      -1.197252     -4.810905      6.887035
  C      -2.694710     -4.544175      6.693940
  C      -3.559887     -4.931227      7.925686
  C      -3.065446     -6.059373      8.849133
  C      -4.048980     -6.292056      9.966783
  C      -4.176487     -5.365225     11.012358
  C      -5.134676     -5.528838     12.008191
  C      -6.004018     -6.634007     12.003524
  C      -7.038235     -6.793817     13.048065
  C      -7.406496     -8.065788     13.518420
  C      -8.383457     -8.211912     14.501592
  C      -9.016067     -7.089103     15.039317
  C      -8.663033     -5.817602     14.580623
  C      -7.686764     -5.672644     13.596242
  C      -5.862501     -7.571890     10.968549
  C      -4.907953     -7.397954      9.968034
  H       0.349673     -3.599274      1.664758
  H       0.057048     -2.088257      0.774089
  H      -0.492049     -3.629721      0.090115
  H      -1.520726     -2.212337      2.614034
  H      -3.718961     -2.247346      1.419359
  H      -2.897819     -2.719374     -0.073015
  H      -1.680966     -0.583600     -0.158749
  H      -2.092109     -0.235567      1.529234
  H      -4.568485      0.065625      2.148935
  H      -6.674655      1.149311      1.455876
  H      -6.528781      3.160349     -2.549076
  H      -8.668571      4.181264     -3.263263
  H     -10.807630      3.506975     -2.170281
  H     -10.777296      1.788005     -0.363313
  H      -8.639667      0.745769      0.328356
  H      -5.300214      1.207106     -2.627341
  H      -3.178909      0.148999     -1.923630
  H      -8.063269     -3.067970      2.163756
  H      -6.676939     -2.104484      1.576824
  H      -7.822031     -1.411927      2.748374
  H      -5.781723     -1.997005      3.927913
  H      -7.959811     -4.057224      4.543712
  H      -7.980981     -2.376433      5.061812
  H      -6.143763     -2.675398      6.582023
  H      -5.564794     -4.101554      5.729792
  H      -7.464437     -6.090373      5.618706
  H      -8.629706     -7.588926      7.178313
  H      -8.456010     -8.957887      8.914318
  H      -9.648894    -10.473761     10.459193
  H     -11.085915     -9.540932     12.273022
  H     -11.320244     -7.069246     12.504193
  H     -10.164864     -5.555398     10.931818
  H      -8.216514     -4.650887     10.302338
  H      -7.085170     -3.134296      8.716851
  H      -0.642314     -4.437640      6.014662
  H      -0.822702     -4.292466      7.782367
  H      -0.973918     -5.881472      7.004455
  H      -2.810952     -3.459121      6.572344
  H      -3.674866     -4.029621      8.548754
  H      -4.574962     -5.175573      7.578587
  H      -2.084687     -5.786619      9.269867
  H      -2.918543     -6.996600      8.291354
  H      -3.509080     -4.500155     11.047469
  H      -5.195977     -4.800289     12.818966
  H      -6.907081     -8.949129     13.117258
  H      -8.650944     -9.210266     14.852628
  H      -9.781275     -7.203920     15.808806
  H      -9.158633     -4.933079     14.985284
  H      -7.436906     -4.676708     13.225689
  H      -6.538314     -8.426952     10.924082
  H      -4.837457     -8.130840      9.160043
  N      -3.398698     -2.406556      4.381605
  N      -3.377949     -1.245950      4.850779
  H      -2.733533     -0.627336      4.327906
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232446848190
  N      -2.239684     -4.122503      2.333668
  C      -2.228177     -5.301436      1.474507
  C      -2.707988     -6.505526      2.273738
  N      -3.944645     -6.159595      3.011452
  C      -5.137430     -6.080105      2.137143
  C      -6.169653     -5.141361      2.743799
  N      -5.516626     -3.922726      3.221403
  Mo     -3.614835     -4.087776      3.782013
  N      -3.190688     -5.110560      5.426347
  C      -3.214571     -6.567912      5.332078
  C      -4.162088     -6.993485      4.216954
  H      -3.580396     -7.024080      6.268853
  H      -2.201335     -6.985210      5.161795
  H      -5.195907     -6.815102      4.544549
  H      -4.055771     -8.067403      3.976486
  H      -6.923525     -4.917408      1.968703
  H      -6.718898     -5.657125      3.557284
  H      -4.804335     -5.673313      1.172500
  H      -5.561355     -7.085101      1.957076
  H      -1.211257     -5.527114      1.106656
  H      -2.856903     -5.164207      0.570250
  H      -1.946621     -6.761824      3.023190
  H      -2.868905     -7.387162      1.626808
  C      -0.369637     -3.072562      1.021664
  C      -1.701333     -2.883567      1.751580
  C      -2.757804     -2.182471      0.877234
  C      -2.466023     -0.699059      0.596369
  C      -3.714413      0.025628      0.166695
  C      -4.714136      0.318089      1.107993
  C      -5.908809      0.919064      0.724585
  C      -6.153157      1.254719     -0.619631
  C      -7.431184      1.876546     -1.029399
  C      -7.473698      2.843568     -2.049887
  C      -8.681055      3.423670     -2.438308
  C      -9.874900      3.049911     -1.815367
  C      -9.848482      2.090918     -0.799247
  C      -8.640792      1.511478     -0.410837
  C      -5.147267      0.972270     -1.558539
  C      -3.951624      0.367524     -1.170309
  C      -7.296938     -2.342942      2.445293
  C      -6.429959     -2.836596      3.609559
  C      -7.304804     -3.222631      4.819677
  C      -6.482225     -3.591601      6.063216
  C      -7.193819     -4.490503      7.037099
  C      -7.619752     -5.769659      6.643806
  C      -8.271330     -6.623298      7.527337
  C      -8.524074     -6.238982      8.856512
  C      -9.225425     -7.144621      9.790968
  C      -9.094914     -8.541070      9.681988
  C      -9.759121     -9.397260     10.559231
  C     -10.568843     -8.877353     11.571572
  C     -10.705584     -7.493548     11.695932
  C     -10.043336     -6.639138     10.816707
  C      -8.085192     -4.965769      9.256312
  C      -7.436758     -4.112092      8.363867
  C      -1.197269     -4.814083      6.882651
  C      -2.694559     -4.545842      6.689327
  C      -3.560618     -4.930173      7.921218
  C      -3.067385     -6.056000      8.848050
  C      -4.051939     -6.284699      9.965726
  C      -4.182670     -5.352373     11.006052
  C      -5.141946     -5.512016     12.001532
  C      -6.009446     -6.618561     12.001665
  C      -7.045673     -6.774126     13.044813
  C      -7.411082     -8.044218     13.523130
  C      -8.390545     -8.186653     14.504472
  C      -9.028404     -7.061785     15.032200
  C      -8.678070     -5.792167     14.565741
  C      -7.699281     -5.650987     13.583282
  C      -5.864831     -7.561833     10.972015
  C      -4.909055     -7.392006      9.971844
  H       0.354256     -3.604608      1.656170
  H       0.059704     -2.093288      0.766969
  H      -0.491040     -3.634249      0.083349
  H      -1.514048     -2.217302      2.609717
  H      -3.714126     -2.249088      1.419518
  H      -2.897166     -2.722828     -0.074565
  H      -1.680294     -0.587643     -0.166063
  H      -2.081257     -0.240340      1.524512
  H      -4.550449      0.067751      2.160247
  H      -6.660233      1.153012      1.481188
  H      -6.543545      3.159734     -2.526075
  H      -8.688657      4.178987     -3.226659
  H     -10.819787      3.503633     -2.119080
  H     -10.776232      1.785525     -0.311412
  H      -8.633431      0.744842      0.366662
  H      -5.316051      1.203753     -2.612112
  H      -3.190631      0.144209     -1.922536
  H      -8.062355     -3.078482      2.155703
  H      -6.676362     -2.115532      1.567013
  H      -7.821564     -1.421277      2.737304
  H      -5.781178     -2.003119      3.917727
  H      -7.956302     -4.065458      4.536621
  H      -7.981086     -2.384010      5.051732
  H      -6.142467     -2.677356      6.572982
  H      -5.563018     -4.105079      5.723117
  H      -7.447706     -6.099138      5.615567
  H      -8.612938     -7.598005      7.173941
  H      -8.442362     -8.960770      8.914355
  H      -9.633827    -10.477008     10.458590
  H     -11.082326     -9.545586     12.264315
  H     -11.329359     -7.074345     12.486800
  H     -10.174493     -5.560563     10.915440
  H      -8.228241     -4.648242     10.290673
  H      -7.097355     -3.131393      8.705831
  H      -0.642135     -4.442487      6.009824
  H      -0.821708     -4.295064      7.777129
  H      -0.975139     -5.884668      7.001396
  H      -2.808991     -3.460781      6.566206
  H      -3.677604     -4.027018      8.541513
  H      -4.575141     -5.176119      7.573495
  H      -2.086811     -5.782598      9.268952
  H      -2.920801     -6.994614      8.292544
  H      -3.516978     -4.485887     11.037214
  H      -5.206027     -4.778947     12.808017
  H      -6.907134     -8.928855     13.130020
  H      -8.655639     -9.183503     14.861970
  H      -9.795588     -7.173662     15.800210
  H      -9.177699     -4.906241     14.962649
  H      -7.451417     -4.656744     13.206511
  H      -6.540140     -8.417508     10.930818
  H      -4.836601     -8.128721      9.167503
  N      -3.397404     -2.410928      4.375766
  N      -3.375963     -1.250633      4.845819
  H      -2.724185     -0.634813      4.328555
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232457474763
  N      -2.224187     -4.131404      2.327187
  C      -2.211713     -5.311905      1.470127
  C      -2.694331     -6.514420      2.270062
  N      -3.931726     -6.166098      3.005482
  C      -5.123217     -6.086268      2.128949
  C      -6.155747     -5.145899      2.732841
  N      -5.502100     -3.928058      3.211284
  Mo     -3.601142     -4.094116      3.773763
  N      -3.181135     -5.116912      5.419957
  C      -3.206702     -6.574107      5.327739
  C      -4.151941     -6.999838      4.210533
  H      -3.575919     -7.028192      6.264362
  H      -2.193509     -6.993086      5.161331
  H      -5.186487     -6.822018      4.536099
  H      -4.044662     -8.073642      3.969897
  H      -6.907455     -4.921209      1.955828
  H      -6.707676     -5.660224      3.545448
  H      -4.788088     -5.680468      1.164585
  H      -5.547504     -7.091113      1.948916
  H      -1.194083     -5.538887      1.104811
  H      -2.838275     -5.175725      0.564159
  H      -1.934749     -6.771410      3.021139
  H      -2.855467     -7.396303      1.623491
  C      -0.360646     -3.080946      1.005431
  C      -1.688554     -2.892645      1.742484
  C      -2.749746     -2.192039      0.873216
  C      -2.460808     -0.708425      0.589941
  C      -3.714777      0.016554      0.177320
  C      -4.701256      0.308728      1.132627
  C      -5.901993      0.907962      0.765724
  C      -6.166060      1.241976     -0.575166
  C      -7.451289      1.860488     -0.967010
  C      -7.510904      2.828255     -1.986057
  C      -8.725234      3.405223     -2.357224
  C      -9.909148      3.027451     -1.718087
  C      -9.865740      2.067485     -0.703357
  C      -8.651068      1.491231     -0.332152
  C      -5.173162      0.960500     -1.528062
  C      -3.971255      0.357456     -1.156392
  C      -7.280600     -2.346866      2.433503
  C      -6.414285     -2.840204      3.598311
  C      -7.289972     -3.223916      4.808778
  C      -6.468786     -3.592162      6.053503
  C      -7.183409     -4.489234      7.026761
  C      -7.599289     -5.772251      6.635474
  C      -8.254795     -6.625114      7.516608
  C      -8.521878     -6.235829      8.841649
  C      -9.226829     -7.140895      9.773860
  C      -9.085669     -8.536919      9.673991
  C      -9.752988     -9.392496     10.549286
  C     -10.576966     -8.872410     11.550110
  C     -10.724808     -7.489152     11.664975
  C     -10.058705     -6.635230     10.787974
  C      -8.093190     -4.958791      9.239594
  C      -7.440545     -4.106020      8.349277
  C      -1.186991     -4.825938      6.877201
  C      -2.683245     -4.551571      6.682206
  C      -3.552471     -4.929894      7.913755
  C      -3.064676     -6.053995      8.845657
  C      -4.053843     -6.275468      9.960948
  C      -4.191484     -5.334282     10.992491
  C      -5.155917     -5.486353     11.984287
  C      -6.022054     -6.594023     11.989627
  C      -7.065126     -6.740906     13.027186
  C      -7.430313     -8.006846     13.517064
  C      -8.416531     -8.141252     14.492979
  C      -9.061469     -7.012141     15.003441
  C      -8.711334     -5.746649     14.525540
  C      -7.725774     -5.613585     13.548593
  C      -5.870011     -7.546483     10.969568
  C      -4.909141     -7.384207      9.972803
  H       0.368087     -3.610854      1.636248
  H       0.065509     -2.101147      0.747073
  H      -0.486499     -3.643948      0.068418
  H      -1.497191     -2.225482      2.599114
  H      -3.702831     -2.258469      1.420944
  H      -2.894809     -2.733091     -0.077316
  H      -1.684587     -0.595998     -0.182042
  H      -2.064422     -0.250853      1.513777
  H      -4.522628      0.058905      2.182616
  H      -6.642876      1.141542      1.532767
  H      -6.588402      3.147550     -2.474821
  H      -8.746047      4.161239     -3.144723
  H     -10.859501      3.478738     -2.008280
  H     -10.785733      1.758955     -0.203034
  H      -8.630601      0.723694      0.444370
  H      -5.357389      1.191073     -2.579259
  H      -3.220843      0.134285     -1.919222
  H      -8.046870     -3.081806      2.144627
  H      -6.659227     -2.121163      1.555293
  H      -7.804020     -1.424171      2.724176
  H      -5.764444     -2.007276      3.905663
  H      -7.941675     -4.066855      4.526263
  H      -7.966532     -2.385110      5.039057
  H      -6.128082     -2.677726      6.562261
  H      -5.550779     -4.108619      5.714911
  H      -7.415049     -6.106150      5.610828
  H      -8.587636     -7.603212      7.164541
  H      -8.422615     -8.956064      8.915120
  H      -9.618807    -10.471734     10.456187
  H     -11.093091     -9.540140     12.241266
  H     -11.360225     -7.069541     12.446292
  H     -10.198110     -5.557106     10.879276
  H      -8.247502     -4.637268     10.271089
  H      -7.109725     -3.121991      8.689910
  H      -0.630013     -4.459492      6.003161
  H      -0.809091     -4.305508      7.770032
  H      -0.969517     -5.896992      6.999518
  H      -2.791905     -3.466175      6.557167
  H      -3.670126     -4.024352      8.530418
  H      -4.566707     -5.175511      7.564485
  H      -2.084521     -5.782081      9.268642
  H      -2.919642     -6.994569      8.293007
  H      -3.527373     -4.466466     11.019497
  H      -5.225762     -4.745968     12.783596
  H      -6.920595     -8.894529     13.137966
  H      -8.681120     -9.134953     14.859696
  H      -9.833964     -7.117700     15.767111
  H      -9.216241     -4.857610     14.908886
  H      -7.477876     -4.622683     13.162896
  H      -6.544573     -8.403011     10.932084
  H      -4.831474     -8.127543      9.175051
  N      -3.380636     -2.417681      4.367763
  N      -3.354765     -1.258005      4.839639
  H      -2.696182     -0.646198      4.326066
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232466068988
  N      -2.218672     -4.137376      2.323473
  C      -2.203483     -5.319270      1.468223
  C      -2.685656     -6.520991      2.270002
  N      -3.924552     -6.173178      3.003460
  C      -5.115296     -6.096986      2.125251
  C      -6.150289     -5.156768      2.725765
  N      -5.498669     -3.937111      3.202723
  Mo     -3.598053     -4.099568      3.767571
  N      -3.178933     -5.118691      5.416310
  C      -3.202017     -6.576165      5.327624
  C      -4.144725     -7.005844      4.209347
  H      -3.572590     -7.028894      6.264393
  H      -2.187928     -6.994206      5.164296
  H      -5.180149     -6.830662      4.533328
  H      -4.034101     -8.079682      3.970367
  H      -6.900945     -4.935008      1.946844
  H      -6.702954     -5.670090      3.538549
  H      -4.779728     -5.692971      1.160245
  H      -5.537994     -7.102837      1.947121
  H      -1.185037     -5.545549      1.104691
  H      -2.828898     -5.185731      0.561034
  H      -1.926668     -6.775970      3.022317
  H      -2.844824     -7.404079      1.624599
  C      -0.357749     -3.086197      0.998421
  C      -1.684533     -2.898179      1.738007
  C      -2.746807     -2.197501      0.869873
  C      -2.456258     -0.714652      0.583143
  C      -3.711875      0.012983      0.180534
  C      -4.687777      0.311086      1.144749
  C      -5.890665      0.911705      0.787773
  C      -6.167697      1.240944     -0.551560
  C      -7.455907      1.859759     -0.932354
  C      -7.524496      2.825881     -1.952349
  C      -8.741789      3.403346     -2.312485
  C      -9.919759      3.027488     -1.661171
  C      -9.867441      2.068884     -0.645553
  C      -8.649797      1.492262     -0.285295
  C      -5.185146      0.954086     -1.513432
  C      -3.980904      0.349826     -1.151680
  C      -7.278959     -2.360158      2.420563
  C      -6.412509     -2.849261      3.586922
  C      -7.288646     -3.231073      4.797750
  C      -6.468043     -3.597172      6.043436
  C      -7.182176     -4.493720      7.017507
  C      -7.595284     -5.777958      6.627781
  C      -8.251239     -6.630213      7.509230
  C      -8.521315     -6.238563      8.832891
  C      -9.226005     -7.143179      9.765720
  C      -9.079503     -8.538922      9.670667
  C      -9.746227     -9.393851     10.547057
  C     -10.575105     -8.873291     11.543614
  C     -10.728392     -7.490333     11.653479
  C     -10.062517     -6.636967     10.775648
  C      -8.095420     -4.960353      9.229340
  C      -7.442457     -4.108322      8.338595
  C      -1.184559     -4.823790      6.873629
  C      -2.680984     -4.549769      6.677220
  C      -3.550768     -4.924138      7.909576
  C      -3.063825     -6.045545      8.845395
  C      -4.055410     -6.264173      9.959431
  C      -4.198182     -5.318122     10.986004
  C      -5.164931     -5.467874     11.976136
  C      -6.028305     -6.577947     11.984843
  C      -7.074577     -6.721777     13.019700
  C      -7.436893     -7.985826     13.516660
  C      -8.426967     -8.117466     14.489264
  C      -9.078752     -6.987296     14.989249
  C      -8.731351     -5.723679     14.504328
  C      -7.741905     -5.593430     13.530692
  C      -5.870770     -7.535468     10.970366
  C      -4.907649     -7.375501      9.975148
  H       0.373310     -3.613955      1.628317
  H       0.066162     -2.106113      0.737385
  H      -0.484912     -3.651065      0.062741
  H      -1.491817     -2.230357      2.593789
  H      -3.698601     -2.261784      1.420163
  H      -2.894789     -2.740197     -0.079358
  H      -1.686414     -0.604945     -0.195558
  H      -2.050963     -0.257293      1.503207
  H      -4.499283      0.064397      2.193748
  H      -6.623152      1.149700      1.561430
  H      -6.606566      3.143723     -2.450686
  H      -8.769513      4.158253     -3.100832
  H     -10.872400      3.479227     -1.942736
  H     -10.782796      1.761721     -0.135847
  H      -8.622563      0.725809      0.492145
  H      -5.379535      1.181297     -2.563518
  H      -3.238823      0.122256     -1.921301
  H      -8.043646     -3.097178      2.132984
  H      -6.657381     -2.135369      1.542335
  H      -7.804050     -1.437614      2.708763
  H      -5.763839     -2.014854      3.892682
  H      -7.939703     -4.074917      4.516000
  H      -7.965959     -2.392336      5.025979
  H      -6.128759     -2.681668      6.551363
  H      -5.549625     -4.113457      5.705897
  H      -7.408160     -6.113789      5.604448
  H      -8.582178     -7.609354      7.158650
  H      -8.412518     -8.957525      8.915029
  H      -9.607728    -10.472842     10.458341
  H     -11.091244     -9.540527     12.235320
  H     -11.367705     -7.070600     12.431495
  H     -10.205519     -5.559037     10.862936
  H      -8.252338     -4.637438     10.259902
  H      -7.113835     -3.123179      8.677869
  H      -0.627669     -4.461728      5.997685
  H      -0.806447     -4.299129      7.763865
  H      -0.967343     -5.894234      7.000860
  H      -2.789141     -3.464626      6.549683
  H      -3.669069     -4.016537      8.523234
  H      -4.564894     -5.171208      7.560490
  H      -2.084140     -5.772832      9.268937
  H      -2.918613     -6.987585      8.295017
  H      -3.536273     -4.448417     11.010543
  H      -5.239123     -4.723447     12.771356
  H      -6.922328     -8.874290     13.145586
  H      -8.689257     -9.109820     14.861458
  H      -9.854341     -7.090696     15.750175
  H      -9.241343     -4.833896     14.879422
  H      -7.495951     -4.604027     13.139716
  H      -6.542841     -8.394237     10.935889
  H      -4.825650     -8.122702      9.181404
  N      -3.379403     -2.422182      4.359973
  N      -3.352977     -1.262457      4.832101
  H      -2.685755     -0.653850      4.325817
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232475725402
  N      -2.210039     -4.142938      2.320849
  C      -2.193865     -5.326051      1.467086
  C      -2.676997     -6.526502      2.270494
  N      -3.917321     -6.178100      3.001501
  C      -5.106733     -6.103519      2.121376
  C      -6.142787     -5.161659      2.718129
  N      -5.491837     -3.941013      3.194150
  Mo     -3.592307     -4.102713      3.762253
  N      -3.174750     -5.119372      5.412800
  C      -3.197852     -6.577049      5.327408
  C      -4.138978     -7.008948      4.208321
  H      -3.570284     -7.028093      6.264199
  H      -2.183756     -6.995914      5.166634
  H      -5.174906     -6.833951      4.530717
  H      -4.027500     -8.083215      3.971471
  H      -6.891578     -4.941797      1.936837
  H      -6.697448     -5.673310      3.530528
  H      -4.769736     -5.702251      1.155764
  H      -5.529765     -7.109585      1.945173
  H      -1.175073     -5.552923      1.104968
  H      -2.818265     -5.194216      0.558971
  H      -1.918963     -6.780174      3.024182
  H      -2.834780     -7.410729      1.626244
  C      -0.351411     -3.091447      0.992501
  C      -1.677330     -2.903500      1.734105
  C      -2.740953     -2.203738      0.866840
  C      -2.450628     -0.721371      0.576978
  C      -3.709216      0.007270      0.185434
  C      -4.674531      0.309358      1.159009
  C      -5.880939      0.909153      0.812781
  C      -6.172292      1.233407     -0.524598
  C      -7.464891      1.850171     -0.893535
  C      -7.545157      2.813992     -1.914833
  C      -8.766752      3.389446     -2.263439
  C      -9.937365      3.013590     -1.599060
  C      -9.873429      2.057020     -0.582096
  C      -8.651500      1.482502     -0.233342
  C      -5.200119      0.943192     -1.495896
  C      -3.992218      0.339859     -1.144900
  C      -7.271091     -2.366074      2.406336
  C      -6.406465     -2.852471      3.575130
  C      -7.284660     -3.232029      4.785091
  C      -6.466117     -3.597757      6.032215
  C      -7.181300     -4.493065      7.006773
  C      -7.593442     -5.777915      6.618331
  C      -8.250353     -6.629054      7.500299
  C      -8.522363     -6.234882      8.822747
  C      -9.227163     -7.138646      9.756384
  C      -9.076953     -8.534214      9.665459
  C      -9.743495     -9.388129     10.542984
  C     -10.575755     -8.866530     11.536122
  C     -10.732641     -7.483642     11.641895
  C     -10.066986     -6.631244     10.763057
  C      -8.097952     -4.955747      9.217899
  C      -7.443905     -4.105091      8.326697
  C      -1.180671     -4.823881      6.870801
  C      -2.676528     -4.548135      6.672710
  C      -3.547273     -4.918492      7.905680
  C      -3.062854     -6.039302      8.843838
  C      -4.056907     -6.255673      9.956276
  C      -4.203027     -5.306928     10.979996
  C      -5.172472     -5.454880     11.967865
  C      -6.034755     -6.565960     11.977516
  C      -7.084530     -6.707066     13.009297
  C      -7.445530     -7.969056     13.511897
  C      -8.439471     -8.097811     14.480991
  C      -9.096957     -6.966863     14.971519
  C      -8.750920     -5.705308     14.480787
  C      -7.757275     -5.577836     13.510929
  C      -5.873225     -7.526564     10.966653
  C      -4.907877     -7.368006      9.973294
  H       0.381672     -3.616542      1.622188
  H       0.070221     -2.111323      0.728022
  H      -0.479577     -3.659080      0.058707
  H      -1.483598     -2.234902      2.589011
  H      -3.691477     -2.267139      1.419297
  H      -2.890961     -2.748119     -0.081075
  H      -1.688013     -0.613357     -0.208986
  H      -2.036362     -0.264078      1.492926
  H      -4.475117      0.065875      2.206716
  H      -6.605095      1.149890      1.593353
  H      -6.632964      3.131787     -2.423617
  H      -8.803494      4.142731     -3.053061
  H     -10.893301      3.463804     -1.871676
  H     -10.783000      1.749615     -0.062348
  H      -8.615386      0.717648      0.545399
  H      -5.405692      1.166879     -2.544587
  H      -3.258571      0.109438     -1.921695
  H      -8.034435     -3.104473      2.118734
  H      -6.648237     -2.141966      1.528826
  H      -7.797592     -1.443529      2.692049
  H      -5.758231     -2.017505      3.880264
  H      -7.936277     -4.075462      4.503071
  H      -7.961321     -2.392202      5.011323
  H      -6.127625     -2.681735      6.539886
  H      -5.547197     -4.114457      5.696184
  H      -7.404484     -6.115426      5.595902
  H      -8.580713     -7.609066      7.151346
  H      -8.406763     -8.952520      8.912534
  H      -9.602311    -10.467082     10.458188
  H     -11.092254     -9.532990     12.228405
  H     -11.374566     -7.063673     12.417594
  H     -10.212204     -5.553307     10.846635
  H      -8.257073     -4.631483     10.247681
  H      -7.115899     -3.119222      8.664609
  H      -0.623186     -4.467335      5.992906
  H      -0.802017     -4.295165      7.758394
  H      -0.965359     -5.894043      7.003490
  H      -2.783208     -3.463129      6.543147
  H      -3.663494     -4.009480      8.517731
  H      -4.561816     -5.164322      7.557009
  H      -2.083191     -5.767907      9.268132
  H      -2.918719     -6.982306      8.294669
  H      -3.541841     -4.436624     11.004045
  H      -5.249689     -4.708155     12.760656
  H      -6.927385     -8.858197     13.147859
  H      -8.700541     -9.088660     14.857672
  H      -9.875799     -7.068094     15.729427
  H      -9.265177     -4.814933     14.848283
  H      -7.512280     -4.590043     13.115637
  H      -6.543633     -8.386654     10.933513
  H      -4.822845     -8.117383      9.181911
  N      -3.373092     -2.425056      4.353709
  N      -3.344600     -1.265694      4.826828
  H      -2.668852     -0.660428      4.327997
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232483842947
  N      -2.202476     -4.148345      2.317666
  C      -2.185487     -5.332855      1.465890
  C      -2.668162     -6.531928      2.271706
  N      -3.909817     -6.183537      3.000446
  C      -5.098084     -6.111453      2.118918
  C      -6.135302     -5.168385      2.711977
  N      -5.485835     -3.946096      3.186129
  Mo     -3.587189     -4.105732      3.756969
  N      -3.169615     -5.118282      5.409450
  C      -3.192195     -6.576238      5.327954
  C      -4.132136     -7.011412      4.209050
  H      -3.565567     -7.025324      6.265226
  H      -2.177975     -6.995458      5.169123
  H      -5.168404     -6.835895      4.530067
  H      -4.020221     -8.086362      3.975481
  H      -6.882841     -4.951290      1.928711
  H      -6.691066     -5.678531      3.524496
  H      -4.760216     -5.713226      1.152406
  H      -5.521151     -7.117961      1.945240
  H      -1.166551     -5.560020      1.104507
  H      -2.809707     -5.203362      0.557357
  H      -1.910464     -6.782899      3.026590
  H      -2.824045     -7.417941      1.629409
  C      -0.345779     -3.097342      0.986277
  C      -1.671093     -2.909003      1.729053
  C      -2.735859     -2.210814      0.862090
  C      -2.445311     -0.729185      0.568033
  C      -3.706496      0.000723      0.187161
  C      -4.660556      0.308690      1.169921
  C      -5.869843      0.908623      0.834335
  C      -6.175502      1.226981     -0.501146
  C      -7.471493      1.843455     -0.858352
  C      -7.562199      2.803307     -1.882259
  C      -8.787107      3.378684     -2.219122
  C      -9.950546      3.006565     -1.540095
  C      -9.876207      2.053742     -0.520475
  C      -8.650992      1.479357     -0.183466
  C      -5.214464      0.931223     -1.481786
  C      -4.003571      0.327870     -1.141408
  C      -7.264719     -2.374182      2.392198
  C      -6.401855     -2.857570      3.563586
  C      -7.281817     -3.235489      4.772576
  C      -6.464798     -3.600661      6.020857
  C      -7.180963     -4.494873      6.995823
  C      -7.593612     -5.779820      6.608462
  C      -8.251510     -6.629613      7.491169
  C      -8.523988     -6.233511      8.812817
  C      -9.229028     -7.136242      9.747436
  C      -9.077256     -8.531827      9.659208
  C      -9.743399     -9.384819     10.538140
  C     -10.576534     -8.862052     11.529867
  C     -10.734828     -7.478944     11.633090
  C     -10.069945     -6.627528     10.752799
  C      -8.099334     -4.954029      9.206887
  C      -7.444187     -4.104863      8.315112
  C      -1.178346     -4.819156      6.870764
  C      -2.673562     -4.543490      6.668638
  C      -3.546574     -4.909954      7.901381
  C      -3.063949     -6.028653      8.843128
  C      -4.060297     -6.243672      9.953725
  C      -4.210195     -5.292927     10.975096
  C      -5.181604     -5.440711     11.961039
  C      -6.041728     -6.553531     11.971145
  C      -7.093770     -6.694104     13.000752
  C      -7.453469     -7.955175     13.506149
  C      -8.449721     -8.082913     14.472921
  C      -9.111162     -6.952024     14.958166
  C      -8.766472     -5.691378     14.464391
  C      -7.770333     -5.564821     13.496964
  C      -5.876054     -7.516271     10.963064
  C      -4.909038     -7.357671      9.971434
  H       0.388623     -3.619851      1.616533
  H       0.074166     -2.117506      0.718140
  H      -0.474674     -3.668159      0.054560
  H      -1.476760     -2.239509      2.583132
  H      -3.685282     -2.272811      1.416582
  H      -2.887778     -2.757637     -0.084101
  H      -1.690057     -0.623763     -0.225314
  H      -2.021807     -0.271440      1.479379
  H      -4.450004      0.069422      2.216383
  H      -6.585047      1.153809      1.621717
  H      -6.655547      3.118310     -2.402602
  H      -8.831898      4.129056     -3.010968
  H     -10.908973      3.456862     -1.803525
  H     -10.780140      1.749032      0.010688
  H      -8.606961      0.717641      0.597812
  H      -5.431261      1.150620     -2.529081
  H      -3.278848      0.093199     -1.925256
  H      -8.026298     -3.114337      2.104494
  H      -6.640771     -2.150354      1.515420
  H      -7.793232     -1.451974      2.675419
  H      -5.754466     -2.021705      3.868097
  H      -7.933829     -4.078604      4.490513
  H      -7.957729     -2.394555      4.997222
  H      -6.127164     -2.684235      6.528453
  H      -5.545037     -4.116975      5.685981
  H      -7.404702     -6.118116      5.586253
  H      -8.582530     -7.610011      7.143702
  H      -8.405540     -8.950241      8.907695
  H      -9.601388    -10.463969     10.455930
  H     -11.092903     -9.527787     12.223224
  H     -11.377301     -7.058673     12.408194
  H     -10.215896     -5.549435     10.833844
  H      -8.259290     -4.628857     10.236211
  H      -7.115253     -3.118903      8.651872
  H      -0.618988     -4.468317      5.991630
  H      -0.801274     -4.285317      7.756026
  H      -0.964192     -5.888787      7.010163
  H      -2.780303     -3.458872      6.535913
  H      -3.662042     -3.999244      8.511230
  H      -4.560861     -5.155763      7.552212
  H      -2.085013     -5.756551      9.268537
  H      -2.918678     -6.973064      8.296497
  H      -3.550524     -4.421406     10.998865
  H      -5.262053     -4.692413     12.752037
  H      -6.932913     -8.844332     13.145810
  H      -8.709709     -9.073109     14.851957
  H      -9.891987     -7.052533     15.714098
  H      -9.283820     -4.801029     14.827556
  H      -7.526233     -4.577762     13.099429
  H      -6.543812     -8.378417     10.931139
  H      -4.820653     -8.108749      9.182032
  N      -3.368845     -2.427304      4.346497
  N      -3.339522     -1.268202      4.820069
  H      -2.657218     -0.665195      4.327684
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232489796258
  N      -2.197735     -4.150491      2.316749
  C      -2.180124     -5.336103      1.466648
  C      -2.662977     -6.534143      2.273775
  N      -3.905844     -6.185479      3.000202
  C      -5.092782     -6.114892      2.117071
  C      -6.130848     -5.171025      2.707227
  N      -5.482789     -3.947607      3.180260
  Mo     -3.584938     -4.105927      3.754056
  N      -3.167544     -5.115612      5.408046
  C      -3.190747     -6.573775      5.329035
  C      -4.129590     -7.010765      4.210157
  H      -3.565190     -7.021136      6.266695
  H      -2.176523     -6.993637      5.171861
  H      -5.166122     -6.833794      4.529638
  H      -4.018179     -8.086317      3.979132
  H      -6.877395     -4.955637      1.922516
  H      -6.687485     -5.680170      3.519758
  H      -4.753709     -5.718547      1.150235
  H      -5.515794     -7.121660      1.944681
  H      -1.160968     -5.563774      1.106256
  H      -2.803841     -5.208048      0.557584
  H      -1.905950     -6.783112      3.030036
  H      -2.817377     -7.421467      1.632916
  C      -0.340767     -3.100909      0.984753
  C      -1.666172     -2.911757      1.726863
  C      -2.730935     -2.214731      0.859173
  C      -2.440366     -0.733487      0.562656
  C      -3.703099     -0.003016      0.188090
  C      -4.649849      0.309414      1.176425
  C      -5.861120      0.908803      0.847287
  C      -6.176265      1.221944     -0.487150
  C      -7.474769      1.837142     -0.837463
  C      -7.573289      2.791830     -1.865467
  C      -8.800678      3.365815     -2.195657
  C      -9.958738      2.997513     -1.505635
  C      -9.876601      2.049830     -0.481814
  C      -8.648955      1.476772     -0.151569
  C      -5.222415      0.921936     -1.473460
  C      -4.009407      0.319318     -1.139493
  C      -7.261063     -2.378205      2.380784
  C      -6.400279     -2.859435      3.554603
  C      -7.282130     -3.236562      4.762347
  C      -6.466568     -3.600831      6.011810
  C      -7.183451     -4.494244      6.986979
  C      -7.597925     -5.778880      6.600395
  C      -8.255893     -6.627605      7.484138
  C      -8.526654     -6.230786      8.805891
  C      -9.231555     -7.132479      9.741660
  C      -9.080980     -8.528207      9.653848
  C      -9.746917     -9.380401     10.533708
  C     -10.578368     -8.856558     11.526197
  C     -10.735285     -7.473174     11.629200
  C     -10.071001     -6.622664     10.747833
  C      -8.100462     -4.951372      9.199061
  C      -7.445140     -4.103289      8.306418
  C      -1.178039     -4.815085      6.870684
  C      -2.672679     -4.539079      6.666720
  C      -3.546712     -4.903639      7.899432
  C      -3.065455     -6.021967      8.842272
  C      -4.062545     -6.237018      9.952030
  C      -4.213217     -5.286811     10.973697
  C      -5.185136     -5.435344     11.958919
  C      -6.044792     -6.548363     11.967925
  C      -7.097129     -6.689897     12.997106
  C      -7.455988     -7.951166     13.502485
  C      -8.452390     -8.079466     14.468887
  C      -9.114990     -6.949135     14.953557
  C      -8.771231     -5.688299     14.459604
  C      -7.774769     -5.561089     13.492728
  C      -5.878556     -7.510394     10.959320
  C      -4.911098     -7.350974      9.968408
  H       0.393497     -3.622261      1.616106
  H       0.079047     -2.121610      0.714804
  H      -0.469576     -3.673501      0.054176
  H      -1.472106     -2.241717      2.580602
  H      -3.680200     -2.275795      1.413958
  H      -2.883231     -2.763187     -0.085941
  H      -1.689371     -0.629393     -0.234852
  H      -2.011655     -0.275493      1.471303
  H      -4.432006      0.073707      2.222152
  H      -6.570563      1.157318      1.638761
  H      -6.670767      3.103977     -2.394512
  H      -8.851506      4.112174     -2.990956
  H     -10.919043      3.446788     -1.763869
  H     -10.776301      1.747958      0.057959
  H      -8.598988      0.719085      0.633253
  H      -5.446733      1.137269     -2.519969
  H      -3.290543      0.081210     -1.927635
  H      -8.021073     -3.119675      2.092255
  H      -6.635619     -2.154407      1.505087
  H      -7.791438     -1.456409      2.661833
  H      -5.753911     -2.022782      3.859180
  H      -7.934123     -4.079529      4.480046
  H      -7.957642     -2.394932      4.985629
  H      -6.129555     -2.684089      6.519215
  H      -5.545965     -4.116544      5.678064
  H      -7.410877     -6.117283      5.577812
  H      -8.588365     -7.607904      7.137573
  H      -8.410199     -8.947330      8.901886
  H      -9.606296    -10.459781     10.451692
  H     -11.094367     -9.521580     12.220461
  H     -11.376302     -7.052315     12.405174
  H     -10.216018     -5.544384     10.828360
  H      -8.259414     -4.625664     10.228390
  H      -7.114592     -3.117528      8.642315
  H      -0.617573     -4.467537      5.990955
  H      -0.801606     -4.278647      7.754647
  H      -0.965003     -5.884537      7.013861
  H      -2.779499     -3.454682      6.532143
  H      -3.660827     -3.992335      8.508611
  H      -4.561050     -5.148424      7.550216
  H      -2.086927     -5.749680      9.268502
  H      -2.919325     -6.966800      8.296695
  H      -3.553834     -4.415186     10.998242
  H      -5.266238     -4.687579     12.750322
  H      -6.934586     -8.839828     13.142409
  H      -8.711630     -9.069730     14.848212
  H      -9.896037     -7.050106     15.709131
  H      -9.289687     -4.798417     14.822186
  H      -7.531398     -4.574009     13.094904
  H      -6.546018     -8.372616     10.926518
  H      -4.822366     -8.101427      9.178480
  N      -3.367239     -2.427342      4.342825
  N      -3.337658     -1.268706      4.817217
  H      -2.649206     -0.667629      4.331177
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232495421125
  N      -2.191966     -4.152911      2.314364
  C      -2.173899     -5.339691      1.466203
  C      -2.656323     -6.536774      2.274731
  N      -3.899856     -6.187790      2.999560
  C      -5.085999     -6.118770      2.115483
  C      -6.124680     -5.174569      2.703514
  N      -5.477934     -3.950131      3.175103
  Mo     -3.580483     -4.106814      3.750812
  N      -3.162247     -5.113430      5.406222
  C      -3.185920     -6.571767      5.329166
  C      -4.124317     -7.010460      4.210981
  H      -3.560492     -7.017486      6.267563
  H      -2.171583     -6.991774      5.172909
  H      -5.160895     -6.831917      4.529585
  H      -4.013624     -8.086559      3.982234
  H      -6.870959     -4.960647      1.918154
  H      -6.681411     -5.682858      3.516548
  H      -4.746271     -5.723666      1.148370
  H      -5.508631     -7.125886      1.944117
  H      -1.154590     -5.567703      1.106384
  H      -2.797503     -5.213101      0.556844
  H      -1.899595     -6.783593      3.032041
  H      -2.809575     -7.425378      1.635391
  C      -0.335912     -3.104838      0.980020
  C      -1.660689     -2.915031      1.722609
  C      -2.726418     -2.219424      0.855174
  C      -2.436269     -0.738584      0.555597
  C      -3.700886     -0.007643      0.188512
  C      -4.638942      0.309901      1.183461
  C      -5.852437      0.908949      0.862121
  C      -6.178799      1.216373     -0.470973
  C      -7.479951      1.830742     -0.813009
  C      -7.587454      2.778587     -1.846383
  C      -8.817412      3.351644     -2.168591
  C      -9.969092      2.989510     -1.464905
  C      -9.878015      2.048727     -0.435613
  C      -8.647850      1.476439     -0.113490
  C      -5.233549      0.911260     -1.464014
  C      -4.018148      0.309214     -1.137814
  C      -7.256182     -2.382712      2.371798
  C      -6.396703     -2.862489      3.547173
  C      -7.279679     -3.239566      4.754118
  C      -6.464848     -3.603003      6.004328
  C      -7.182841     -4.495679      6.979198
  C      -7.597096     -5.780705      6.593384
  C      -8.256359     -6.628357      7.477087
  C      -8.528878     -6.230408      8.798193
  C      -9.235486     -7.130797      9.733891
  C      -9.086585     -8.526793      9.646791
  C      -9.754168     -9.378054     10.526335
  C     -10.585556     -8.852972     11.518198
  C     -10.740783     -7.469255     11.620596
  C     -10.075092     -6.619787     10.739377
  C      -8.102735     -4.950618      9.190588
  C      -7.445972     -4.103545      8.298064
  C      -1.175259     -4.812099      6.871675
  C      -2.669270     -4.535381      6.664754
  C      -3.545663     -4.897702      7.896537
  C      -3.066633     -6.014862      8.841686
  C      -4.065446     -6.228711      9.949957
  C      -4.217367     -5.278094     10.970932
  C      -5.190253     -5.426273     11.955160
  C      -6.049861     -6.539150     11.963484
  C      -7.102601     -6.681007     12.992171
  C      -7.461869     -7.942604     13.496653
  C      -8.458170     -8.071155     14.463034
  C      -9.120021     -6.940782     14.948599
  C      -8.775929     -5.679599     14.455459
  C      -7.779711     -5.552155     13.488512
  C      -5.882938     -7.501218     10.955033
  C      -4.914294     -7.342340      9.965315
  H       0.398654     -3.625442      1.611650
  H       0.083906     -2.126002      0.708512
  H      -0.465473     -3.678589      0.050257
  H      -1.466352     -2.244236      2.575771
  H      -3.674985     -2.279260      1.411274
  H      -2.880252     -2.769740     -0.088592
  H      -1.690052     -0.635643     -0.246546
  H      -2.001694     -0.280217      1.461241
  H      -4.412526      0.078098      2.228238
  H      -6.554877      1.161575      1.658519
  H      -6.689774      3.086196     -2.386123
  H      -8.875171      4.092587     -2.968396
  H     -10.931373      3.438133     -1.716871
  H     -10.772710      1.751613      0.114908
  H      -8.591123      0.724028      0.675816
  H      -5.466744      1.122011     -2.509503
  H      -3.306241      0.067026     -1.931010
  H      -8.015051     -3.125065      2.082540
  H      -6.629628     -2.158790      1.496959
  H      -7.787979     -1.461338      2.651405
  H      -5.751346     -2.025083      3.851912
  H      -7.931216     -4.082781      4.471862
  H      -7.955291     -2.397837      4.976695
  H      -6.127957     -2.686148      6.511537
  H      -5.543810     -4.118323      5.671246
  H      -7.409156     -6.119730      5.571102
  H      -8.588392     -7.608972      7.130921
  H      -8.416004     -8.947372      8.895423
  H      -9.615053    -10.457683     10.444444
  H     -11.102459     -9.517154     12.212525
  H     -11.381780     -7.047330     12.396022
  H     -10.219178     -5.541325     10.819401
  H      -8.262869     -4.623755     10.219399
  H      -7.115645     -3.117482      8.633313
  H      -0.612673     -4.467095      5.992299
  H      -0.799973     -4.274032      7.755187
  H      -0.963733     -5.881479      7.017855
  H      -2.775559     -3.451168      6.528123
  H      -3.659988     -3.985513      8.504322
  H      -4.559575     -5.142117      7.545949
  H      -2.089119     -5.741540      9.269707
  H      -2.918699     -6.960522      8.298169
  H      -3.558093     -4.406464     10.995812
  H      -5.272128     -4.678397     12.746349
  H      -6.940523     -8.831131     13.135996
  H      -8.717790     -9.061572     14.841874
  H      -9.900886     -7.041893     15.704301
  H      -9.294051     -4.789754     14.818765
  H      -7.536029     -4.564940     13.091066
  H      -6.550819     -8.363064     10.921335
  H      -4.825032     -8.092907      9.175588
  N      -3.363726     -2.427762      4.338448
  N      -3.334176     -1.269538      4.813536
  H      -2.642787     -0.669308      4.330700
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232498421289
  N      -2.192596     -4.150631      2.315889
  C      -2.174439     -5.337462      1.467939
  C      -2.656516     -6.534736      2.276236
  N      -3.900029     -6.185920      3.001039
  C      -5.086254     -6.117389      2.116999
  C      -6.125061     -5.173476      2.705017
  N      -5.478726     -3.948700      3.175977
  Mo     -3.581192     -4.104883      3.752429
  N      -3.161531     -5.111079      5.407911
  C      -3.185348     -6.569489      5.330318
  C      -4.124264     -7.008044      4.212795
  H      -3.559185     -7.015249      6.269003
  H      -2.170911     -6.989106      5.173501
  H      -5.160617     -6.828813      4.531777
  H      -4.014166     -8.084246      3.984220
  H      -6.871839     -4.959818      1.920039
  H      -6.681190     -5.681629      3.518589
  H      -4.746642     -5.722050      1.149913
  H      -5.508396     -7.124698      1.945576
  H      -1.155099     -5.565338      1.108000
  H      -2.798161     -5.210782      0.558639
  H      -1.899751     -6.781235      3.033672
  H      -2.809599     -7.423354      1.636901
  C      -0.335564     -3.103026      0.982833
  C      -1.660967     -2.913151      1.723939
  C      -2.726117     -2.218353      0.855153
  C      -2.436057     -0.737562      0.554998
  C      -3.700323     -0.007031      0.186258
  C      -4.637978      0.313461      1.180554
  C      -5.851296      0.912117      0.858019
  C      -6.178110      1.215984     -0.475784
  C      -7.479112      1.829883     -0.819165
  C      -7.587512      2.771829     -1.857883
  C      -8.817320      3.344464     -2.181252
  C      -9.968025      2.988190     -1.473212
  C      -9.876080      2.053455     -0.438548
  C      -8.646113      1.481355     -0.115480
  C      -5.233280      0.907635     -1.468204
  C      -4.017931      0.306249     -1.140789
  C      -7.256809     -2.381651      2.371633
  C      -6.398068     -2.861436      3.547465
  C      -7.281652     -3.239054      4.753906
  C      -6.467149     -3.602647      6.004224
  C      -7.185174     -4.495374      6.978899
  C      -7.602780     -5.779199      6.592556
  C      -8.262118     -6.626406      7.476540
  C      -8.531390     -6.229594      8.798713
  C      -9.238663     -7.129224      9.734541
  C      -9.094070     -8.525572      9.645291
  C      -9.762852     -9.376191     10.524504
  C     -10.591304     -8.850180     11.518378
  C     -10.742238     -7.466175     11.622918
  C     -10.075214     -6.617363     10.742060
  C      -8.101616     -4.951201      9.191642
  C      -7.444869     -4.104471      8.298819
  C      -1.174436     -4.810017      6.872864
  C      -2.668608     -4.533557      6.666581
  C      -3.544573     -4.896757      7.898321
  C      -3.065623     -6.014977      8.842130
  C      -4.064328     -6.230157      9.950216
  C      -4.214270     -5.282122     10.973753
  C      -5.186627     -5.431433     11.958325
  C      -6.047991     -6.542855     11.964190
  C      -7.099425     -6.686497     12.993904
  C      -7.460159     -7.949514     13.494043
  C      -8.454905     -8.080108     14.461749
  C      -9.113392     -6.950313     14.953115
  C      -8.767851     -5.687705     14.464398
  C      -7.773379     -5.558283     13.495996
  C      -5.883693     -7.502028     10.952503
  C      -4.915256     -7.342244      9.962722
  H       0.398251     -3.623768      1.615261
  H       0.084876     -2.124309      0.711938
  H      -0.464206     -3.676511      0.052764
  H      -1.467798     -2.241832      2.576971
  H      -3.675254     -2.277875      1.410254
  H      -2.879014     -2.769241     -0.088413
  H      -1.688792     -0.634735     -0.246177
  H      -2.002727     -0.278641      1.460948
  H      -4.411454      0.084078      2.225818
  H      -6.553261      1.167220      1.653984
  H      -6.690518      3.075211     -2.400977
  H      -8.875746      4.080643     -2.985382
  H     -10.930193      3.436571     -1.725984
  H     -10.770015      1.760988      0.115543
  H      -8.588868      0.733483      0.678064
  H      -5.466774      1.115332     -2.514196
  H      -3.306397      0.061584     -1.933503
  H      -8.015130     -3.124145      2.081283
  H      -6.629440     -2.157225      1.497526
  H      -7.789300     -1.460670      2.651017
  H      -5.753317     -2.023781      3.852853
  H      -7.932945     -4.082260      4.471251
  H      -7.957415     -2.397543      4.976559
  H      -6.130043     -2.685942      6.511535
  H      -5.545926     -4.117521      5.671103
  H      -7.417437     -6.117609      5.569617
  H      -8.596773     -7.605795      7.129595
  H      -8.426359     -8.947601      8.892144
  H      -9.627032    -10.456064     10.440503
  H     -11.108958     -9.513824     12.212516
  H     -11.380965     -7.043253     12.399681
  H     -10.216246     -5.538653     10.824049
  H      -8.258748     -4.625027     10.221149
  H      -7.112027     -3.119426      8.634490
  H      -0.611922     -4.463570      5.994042
  H      -0.799046     -4.273195      7.757109
  H      -0.962735     -5.879558      7.017578
  H      -2.775164     -3.449277      6.530374
  H      -3.658567     -3.985130      8.506956
  H      -4.558725     -5.140347      7.547729
  H      -2.088479     -5.741447      9.270942
  H      -2.916861     -6.959917      8.297770
  H      -3.553695     -4.411581     11.000486
  H      -5.266621     -4.685726     12.751732
  H      -6.940901     -8.837523     13.129032
  H      -8.715821     -9.071546     14.837117
  H      -9.892875     -7.052945     15.710024
  H      -9.283483     -4.798336     14.832384
  H      -7.528645     -4.569982     13.101785
  H      -6.553644     -8.362187     10.916194
  H      -4.827934     -8.090676      9.170772
  N      -3.364951     -2.426035      4.340559
  N      -3.336229     -1.268063      4.816276
  H      -2.643761     -0.667835      4.334928
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232501220089
  N      -2.187234     -4.151835      2.313426
  C      -2.168916     -5.339001      1.466020
  C      -2.650753     -6.536136      2.274628
  N      -3.893982     -6.186986      2.999679
  C      -5.080454     -6.118955      2.115824
  C      -6.119234     -5.175102      2.703757
  N      -5.472725     -3.950201      3.174008
  Mo     -3.575128     -4.106121      3.750574
  N      -3.154550     -5.111673      5.406429
  C      -3.178310     -6.570141      5.328617
  C      -4.117829     -7.008749      4.211738
  H      -3.551319     -7.015846      6.267660
  H      -2.163787     -6.989328      5.171305
  H      -5.153970     -6.829379      4.531285
  H      -4.007932     -8.084992      3.983191
  H      -6.866403     -4.961600      1.919146
  H      -6.674987     -5.682847      3.517851
  H      -4.741014     -5.723437      1.148734
  H      -5.502157     -7.126446      1.944446
  H      -1.149548     -5.566783      1.106018
  H      -2.792680     -5.212640      0.556677
  H      -1.893882     -6.782503      3.031994
  H      -2.804034     -7.424792      1.635426
  C      -0.332518     -3.103697      0.977348
  C      -1.656823     -2.914460      1.720527
  C      -2.723755     -2.220346      0.853291
  C      -2.434693     -0.739710      0.551312
  C      -3.700681     -0.009518      0.187980
  C      -4.631923      0.314653      1.187138
  C      -5.847266      0.912233      0.870252
  C      -6.182951      1.210993     -0.462580
  C      -7.486502      1.822977     -0.799793
  C      -7.603125      2.758205     -1.843745
  C      -8.835384      3.328874     -2.161270
  C      -9.980518      2.977634     -1.441886
  C      -9.880439      2.049693     -0.401913
  C      -8.648060      1.479360     -0.084848
  C      -5.244451      0.898936     -1.459926
  C      -4.026871      0.298941     -1.138173
  C      -7.250410     -2.382712      2.369423
  C      -6.391921     -2.862707      3.545305
  C      -7.275770     -3.240333      4.751679
  C      -6.461596     -3.604306      6.002174
  C      -7.181012     -4.496100      6.976507
  C      -7.596595     -5.780822      6.590895
  C      -8.258559     -6.626945      7.473804
  C      -8.532733     -6.228258      8.794473
  C      -9.243297     -7.126468      9.729039
  C      -9.099481     -8.523065      9.641756
  C      -9.771746     -9.372325     10.519587
  C     -10.603317     -8.844828     11.510115
  C     -10.753629     -7.460676     11.612609
  C     -10.082779     -6.613170     10.733243
  C      -8.104626     -4.949203      9.186834
  C      -7.445234     -4.103531      8.294967
  C      -1.168274     -4.812876      6.873142
  C      -2.662050     -4.534473      6.665371
  C      -3.539864     -4.896165      7.896142
  C      -3.063278     -6.014044      8.841527
  C      -4.064369     -6.227348      9.947901
  C      -4.214934     -5.278448     10.970499
  C      -5.189112     -5.425758     11.953630
  C      -6.052045     -6.535994     11.958852
  C      -7.105098     -6.677787     12.987119
  C      -7.468404     -7.940373     13.486654
  C      -8.464529     -8.069682     14.453189
  C      -9.121553     -6.938833     14.944129
  C      -8.773434     -5.676632     14.456159
  C      -7.777812     -5.548580     13.488732
  C      -5.887401     -7.495939     10.947897
  C      -4.916978     -7.338284      9.959638
  H       0.402562     -3.624323      1.608383
  H       0.087276     -2.124720      0.706303
  H      -0.462340     -3.676690      0.047148
  H      -1.462865     -2.242562      2.572921
  H      -3.671719     -2.279269      1.410462
  H      -2.878822     -2.772069     -0.089445
  H      -1.690588     -0.636948     -0.252850
  H      -1.997708     -0.280562      1.455457
  H      -4.398946      0.088565      2.231745
  H      -6.543930      1.170342      1.669921
  H      -6.710405      3.057976     -2.395756
  H      -8.900153      4.059661     -2.969823
  H     -10.944622      3.424512     -1.690030
  H     -10.770017      1.761206      0.161103
  H      -8.584752      0.736425      0.712862
  H      -5.484791      1.102416     -2.505230
  H      -3.320486      0.051242     -1.934583
  H      -8.008844     -3.124908      2.078642
  H      -6.622535     -2.158376      1.495653
  H      -7.782766     -1.461631      2.648713
  H      -5.747284     -2.025053      3.850951
  H      -7.926819     -4.083725      4.468922
  H      -7.951905     -2.399144      4.974350
  H      -6.123739     -2.687714      6.509226
  H      -5.540871     -4.120115      5.669213
  H      -7.407248     -6.121008      5.569313
  H      -8.591376     -7.606881      7.126768
  H      -8.430086     -8.946940      8.891137
  H      -9.636117    -10.452294     10.436901
  H     -11.123803     -9.507439     12.203064
  H     -11.394933     -7.036170     12.386381
  H     -10.223546     -5.534354     10.814018
  H      -8.265045     -4.621316     10.215295
  H      -7.114343     -3.117721      8.630288
  H      -0.604403     -4.466622      5.995195
  H      -0.792853     -4.277122      7.757980
  H      -0.958110     -5.882674      7.017506
  H      -2.766654     -3.450059      6.528786
  H      -3.654775     -3.984021      8.503791
  H      -4.553678     -5.139477      7.544072
  H      -2.086977     -5.740507      9.272295
  H      -2.913943     -6.959353      8.298044
  H      -3.553251     -4.408751     10.997760
  H      -5.269369     -4.679398     12.746395
  H      -6.949901     -8.829121     13.122221
  H      -8.727617     -9.060789     14.827898
  H      -9.901958     -7.040412     15.700263
  H      -9.287857     -4.786495     14.824014
  H      -7.531031     -4.560581     13.094981
  H      -6.558858     -8.354960     10.910697
  H      -4.829302     -8.087404      9.168381
  N      -3.358867     -2.427105      4.338444
  N      -3.329712     -1.269351      4.814875
  H      -2.638475     -0.668764      4.332125
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232502978573
  N      -2.188500     -4.149771      2.314637
  C      -2.170381     -5.336384      1.466341
  C      -2.652110     -6.534089      2.274259
  N      -3.894844     -6.185145      3.000328
  C      -5.081893     -6.116771      2.117145
  C      -6.120343     -5.173132      2.706138
  N      -5.473170     -3.948468      3.176347
  Mo     -3.575398     -4.105013      3.752521
  N      -3.154077     -5.111606      5.407710
  C      -3.177544     -6.570054      5.328576
  C      -4.117918     -7.007792      4.211978
  H      -3.549742     -7.016744      6.267443
  H      -2.163057     -6.988838      5.170157
  H      -5.153811     -6.828821      4.532494
  H      -4.008092     -8.083870      3.982528
  H      -6.868099     -4.959259      1.922187
  H      -6.675553     -5.681020      3.520500
  H      -4.742980     -5.720610      1.150127
  H      -5.503498     -7.124231      1.945406
  H      -1.151117     -5.563818      1.105802
  H      -2.794387     -5.209322      0.557257
  H      -1.894908     -6.781472      3.030938
  H      -2.806034     -7.422057      1.634252
  C      -0.333604     -3.100750      0.979504
  C      -1.658330     -2.912079      1.722285
  C      -2.725031     -2.218101      0.854539
  C      -2.435883     -0.737477      0.552654
  C      -3.701412     -0.007944      0.186514
  C      -4.633735      0.318266      1.183984
  C      -5.848673      0.915323      0.864570
  C      -6.183050      1.211361     -0.469211
  C      -7.486115      1.822912     -0.808937
  C      -7.602082      2.754144     -1.856477
  C      -8.833837      3.324564     -2.176226
  C      -9.979246      2.977256     -1.455410
  C      -9.879869      2.053324     -0.411898
  C      -8.648017      1.483105     -0.092744
  C      -5.243500      0.897053     -1.464889
  C      -4.026268      0.297766     -1.140615
  C      -7.250204     -2.379714      2.372784
  C      -6.391773     -2.860641      3.548287
  C      -7.275655     -3.238331      4.754650
  C      -6.461541     -3.603497      6.004774
  C      -7.181032     -4.495301      6.979034
  C      -7.598652     -5.779126      6.592707
  C      -8.260951     -6.625197      7.475455
  C      -8.533368     -6.227301      8.796712
  C      -9.244476     -7.125385      9.730981
  C      -9.103088     -8.522167      9.642182
  C      -9.776104     -9.371143     10.519751
  C     -10.606187     -8.843278     11.511392
  C     -10.754107     -7.459009     11.615348
  C     -10.082283     -6.611717     10.736362
  C      -8.103019     -4.949312      9.189887
  C      -7.443403     -4.103698      8.298120
  C      -1.167597     -4.813433      6.874518
  C      -2.661595     -4.535315      6.667090
  C      -3.539168     -4.898056      7.897632
  C      -3.062213     -6.016671      8.842045
  C      -4.063351     -6.230814      9.948286
  C      -4.212147     -5.283597     10.972725
  C      -5.186100     -5.431377     11.956074
  C      -6.050629     -6.540499     11.959738
  C      -7.103098     -6.682906     12.988519
  C      -7.468164     -7.946097     13.485123
  C      -8.463715     -8.076295     14.452179
  C      -9.118320     -6.945646     14.946756
  C      -8.768392     -5.682851     14.461846
  C      -7.773437     -5.553944     13.493768
  C      -5.887798     -7.498777     10.946859
  C      -4.917598     -7.340641      9.958407
  H       0.401349     -3.621588      1.610526
  H       0.086148     -2.121436      0.709363
  H      -0.462770     -3.673112      0.048779
  H      -1.464990     -2.239952      2.574616
  H      -3.673196     -2.277070      1.411382
  H      -2.879651     -2.769782     -0.088331
  H      -1.690099     -0.634711     -0.249967
  H      -2.000980     -0.277860      1.457587
  H      -4.402025      0.094111      2.229291
  H      -6.545981      1.175166      1.663107
  H      -6.709161      3.051113     -2.409642
  H      -8.898072      4.052154     -2.987639
  H     -10.942964      3.424014     -1.705198
  H     -10.769672      1.767943      0.152323
  H      -8.585434      0.743147      0.707721
  H      -5.482586      1.098269     -2.510917
  H      -3.319027      0.048487     -1.935770
  H      -8.009018     -3.121342      2.081593
  H      -6.622233     -2.155286      1.499114
  H      -7.782042     -1.458500      2.652600
  H      -5.746809     -2.023369      3.854288
  H      -7.927057     -4.081358      4.471473
  H      -7.951590     -2.397141      4.977784
  H      -6.122954     -2.687267      6.512045
  H      -5.541311     -4.119832      5.671304
  H      -7.410472     -6.119007      5.570842
  H      -8.595470     -7.604265      7.127625
  H      -8.435149     -8.946672      8.890597
  H      -9.642062    -10.451222     10.435896
  H     -11.127478     -9.505764     12.203909
  H     -11.394220     -7.034023     12.389872
  H     -10.221174     -5.532756     10.818581
  H      -8.261739     -4.622138     10.218836
  H      -7.110875     -3.118684      8.634138
  H      -0.603918     -4.465011      5.997306
  H      -0.792318     -4.279432      7.760464
  H      -0.956826     -5.883384      7.016519
  H      -2.766235     -3.450779      6.531457
  H      -3.654410     -3.986417      8.506015
  H      -4.553042     -5.141284      7.545439
  H      -2.085989     -5.743353      9.273052
  H      -2.912953     -6.961406      8.297516
  H      -3.549110     -4.414913     11.001372
  H      -5.264808     -4.686368     12.750280
  H      -6.951611     -8.834788     13.117860
  H      -8.728332     -9.067924     14.824293
  H      -9.898226     -7.047926     15.703339
  H      -9.280788     -4.792814     14.832685
  H      -7.525251     -4.565338     13.102504
  H      -6.560313     -8.356970     10.908474
  H      -4.831120     -8.088602      9.165911
  N      -3.358808     -2.426251      4.341185
  N      -3.329865     -1.268555      4.817974
  H      -2.639826     -0.667399      4.334206
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232504586308
  N      -2.187565     -4.148529      2.314827
  C      -2.169557     -5.334615      1.465631
  C      -2.651453     -6.532767      2.272929
  N      -3.893789     -6.183853      2.999835
  C      -5.081202     -6.114949      2.117088
  C      -6.119260     -5.171315      2.706954
  N      -5.471237     -3.947032      3.177361
  Mo     -3.573488     -4.104577      3.753325
  N      -3.152248     -5.112450      5.407899
  C      -3.175587     -6.570849      5.327606
  C      -4.116465     -7.007614      4.210885
  H      -3.547505     -7.018516      6.266095
  H      -2.161218     -6.989552      5.168433
  H      -5.152231     -6.829146      4.532011
  H      -4.006604     -8.083492      3.980467
  H      -6.867284     -4.956942      1.923418
  H      -6.674288     -5.679336      3.521315
  H      -4.742587     -5.718288      1.150178
  H      -5.502863     -7.122311      1.945007
  H      -1.150360     -5.561743      1.104787
  H      -2.793625     -5.206947      0.556691
  H      -1.894059     -6.781384      3.028957
  H      -2.806112     -7.420021      1.632110
  C      -0.333294     -3.098250      0.979659
  C      -1.657984     -2.910346      1.722986
  C      -2.725060     -2.216266      0.855677
  C      -2.436047     -0.735665      0.553695
  C      -3.701844     -0.006956      0.186843
  C      -4.633196      0.321988      1.184316
  C      -5.848621      0.917813      0.864406
  C      -6.184691      1.209646     -0.469871
  C      -7.488450      1.819544     -0.809827
  C      -7.606746      2.745857     -1.861403
  C      -8.839167      3.314768     -2.181227
  C      -9.983050      2.970949     -1.456354
  C      -9.881403      2.051884     -0.408823
  C      -8.648914      1.483072     -0.089712
  C      -5.246073      0.892587     -1.465598
  C      -4.028272      0.294752     -1.140838
  C      -7.247138     -2.376830      2.374348
  C      -6.388983     -2.858569      3.549735
  C      -7.273107     -3.235756      4.756035
  C      -6.459346     -3.602241      6.005965
  C      -7.179608     -4.493385      6.980317
  C      -7.598643     -5.776610      6.593712
  C      -8.262014     -6.622150      7.476252
  C      -8.533972     -6.224133      8.797500
  C      -9.246181     -7.121742      9.731429
  C      -9.106227     -8.518654      9.642410
  C      -9.780411     -9.366997     10.519743
  C     -10.610332     -8.838439     11.511167
  C     -10.756811     -7.454067     11.615336
  C     -10.083657     -6.607336     10.736703
  C      -8.102141     -4.946825      9.191056
  C      -7.441576     -4.101753      8.299447
  C      -1.166161     -4.815492      6.875630
  C      -2.660085     -4.537022      6.667800
  C      -3.538123     -4.900314      7.897835
  C      -3.061213     -6.019298      8.841990
  C      -4.062795     -6.233805      9.947791
  C      -4.210567     -5.287571     10.973344
  C      -5.184885     -5.435333     11.956364
  C      -6.050732     -6.543550     11.958743
  C      -7.103554     -6.685744     12.987210
  C      -7.470653     -7.948972     13.482003
  C      -8.466600     -8.079067     14.448666
  C      -9.119702     -6.948246     14.944755
  C      -8.767698     -5.685431     14.461735
  C      -7.772325     -5.556622     13.493999
  C      -5.888736     -7.500969     10.944909
  C      -4.918284     -7.342751      9.956711
  H       0.402013     -3.619366      1.610027
  H       0.086042     -2.118507      0.710310
  H      -0.462389     -3.669858      0.048461
  H      -1.464592     -2.238239      2.575275
  H      -3.672892     -2.275299      1.413107
  H      -2.880153     -2.767847     -0.087180
  H      -1.689914     -0.632884     -0.248603
  H      -2.001808     -0.275707      1.458764
  H      -4.400492      0.100741      2.230016
  H      -6.544969      1.179808      1.663071
  H      -6.715070      3.040340     -2.417868
  H      -8.905191      4.038484     -2.995917
  H     -10.947277      3.416603     -1.706123
  H     -10.770012      1.769218      0.158626
  H      -8.584779      0.746747      0.713945
  H      -5.486202      1.090421     -2.512034
  H      -3.321803      0.043420     -1.936045
  H      -8.006463     -3.117844      2.082954
  H      -6.619024     -2.152641      1.500716
  H      -7.778261     -1.455239      2.654394
  H      -5.743407     -2.021826      3.855868
  H      -7.925201     -4.078189      4.472459
  H      -7.948539     -2.394196      4.979375
  H      -6.119641     -2.686407      6.513247
  H      -5.539913     -4.119882      5.672220
  H      -7.410741     -6.116747      5.571908
  H      -8.597753     -7.600677      7.128109
  H      -8.438490     -8.943779      8.891001
  H      -9.647215    -10.447175     10.435867
  H     -11.132820     -9.500561     12.203233
  H     -11.396702     -7.028414     12.389688
  H     -10.221354     -5.528246     10.819253
  H      -8.260397     -4.619730     10.220079
  H      -7.107868     -3.117274      8.635847
  H      -0.602218     -4.465529      5.999211
  H      -0.791246     -4.283015      7.762604
  H      -0.955219     -5.885641      7.015779
  H      -2.764235     -3.452349      6.532894
  H      -3.653937     -3.988949      8.506559
  H      -4.551817     -5.143704      7.545231
  H      -2.085079     -5.746368      9.273307
  H      -2.912197     -6.963703      8.296756
  H      -3.546393     -4.419742     11.003160
  H      -5.262762     -4.691071     12.751365
  H      -6.955581     -8.837937     13.113510
  H      -8.732865     -9.070809     14.819118
  H      -9.899970     -7.050496     15.700974
  H      -9.278740     -4.795186     14.833800
  H      -7.522545     -4.567840     13.104346
  H      -6.561826     -8.358678     10.905804
  H      -4.832321     -8.090081      9.163551
  N      -3.356319     -2.426161      4.342818
  N      -3.327044     -1.268602      4.820128
  H      -2.638531     -0.666812      4.334946
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232505467955
  N      -2.186918     -4.147546      2.314976
  C      -2.169158     -5.333225      1.465105
  C      -2.651374     -6.531640      2.271881
  N      -3.893439     -6.182625      2.999275
  C      -5.080991     -6.112853      2.116761
  C      -6.118558     -5.169081      2.707364
  N      -5.469801     -3.945307      3.178250
  Mo     -3.572123     -4.104033      3.754010
  N      -3.151399     -5.113225      5.407925
  C      -3.175111     -6.571531      5.326784
  C      -4.116214     -7.007289      4.209750
  H      -3.547196     -7.019799      6.264911
  H      -2.160960     -6.990579      5.167197
  H      -5.151938     -6.828879      4.531065
  H      -4.006589     -8.083027      3.978577
  H      -6.866640     -4.954029      1.924076
  H      -6.673637     -5.677325      3.521537
  H      -4.742435     -5.715840      1.149988
  H      -5.503037     -7.119981      1.944304
  H      -1.150017     -5.560292      1.104122
  H      -2.793239     -5.205013      0.556270
  H      -1.893916     -6.781218      3.027498
  H      -2.806638     -7.418397      1.630510
  C      -0.333047     -3.096694      0.979594
  C      -1.657571     -2.909066      1.723436
  C      -2.724948     -2.214760      0.856681
  C      -2.435889     -0.734204      0.554544
  C      -3.701881     -0.006109      0.187097
  C      -4.632513      0.325003      1.184515
  C      -5.848343      0.919809      0.864165
  C      -6.185636      1.208313     -0.470522
  C      -7.489935      1.816888     -0.810793
  C      -7.609785      2.739802     -1.865099
  C      -8.842741      3.307410     -2.185185
  C      -9.985654      2.965666     -1.457821
  C      -9.882480      2.049935     -0.407580
  C      -8.649477      1.482398     -0.088253
  C      -5.247691      0.889137     -1.466243
  C      -4.029464      0.292422     -1.141038
  C      -7.244951     -2.373902      2.375951
  C      -6.386836     -2.856386      3.551097
  C      -7.270998     -3.233266      4.757408
  C      -6.457347     -3.600924      6.007028
  C      -7.178297     -4.491688      6.981276
  C      -7.598258     -5.774445      6.594176
  C      -8.262239     -6.619868      7.476444
  C      -8.533803     -6.222081      8.797802
  C      -9.246626     -7.119639      9.731389
  C      -9.107678     -8.516598      9.641718
  C      -9.782463     -9.364809     10.518755
  C     -10.611883     -8.836085     11.510488
  C     -10.757295     -7.451635     11.615363
  C     -10.083617     -6.605024     10.737006
  C      -8.101055     -4.945225      9.191884
  C      -7.439909     -4.100278      8.300544
  C      -1.165884     -4.817452      6.876692
  C      -2.659614     -4.538563      6.668301
  C      -3.538263     -4.902290      7.897811
  C      -3.061535     -6.021500      8.841866
  C      -4.063175     -6.236020      9.947566
  C      -4.210064     -5.290360     10.973822
  C      -5.184451     -5.438070     11.956771
  C      -6.051147     -6.545666     11.958457
  C      -7.104064     -6.687698     12.986885
  C      -7.472617     -7.950884     13.480561
  C      -8.468640     -8.080693     14.447143
  C      -9.120516     -6.949675     14.944319
  C      -8.767060     -5.686915     14.462404
  C      -7.771560     -5.558358     13.494745
  C      -5.889858     -7.502593     10.944055
  C      -4.919437     -7.344345      9.955871
  H       0.402389     -3.618183      1.609502
  H       0.086184     -2.116756      0.710675
  H      -0.462349     -3.667863      0.048133
  H      -1.463846     -2.237201      2.575835
  H      -3.672447     -2.273755      1.414709
  H      -2.880626     -2.766270     -0.086134
  H      -1.689566     -0.631590     -0.247608
  H      -2.002059     -0.273937      1.459641
  H      -4.399016      0.106092      2.230523
  H      -6.544031      1.183480      1.662864
  H      -6.718919      3.032761     -2.423652
  H      -8.909970      4.028476     -3.002084
  H     -10.950285      3.410334     -1.707775
  H     -10.770324      1.768841      0.161830
  H      -8.584278      0.748599      0.717568
  H      -5.488595      1.084350     -2.512998
  H      -3.323563      0.039485     -1.936257
  H      -8.004779     -3.114423      2.084628
  H      -6.617001     -2.149888      1.502161
  H      -7.775406     -1.452012      2.656312
  H      -5.740654     -2.020114      3.857226
  H      -7.923803     -4.075083      4.473583
  H      -7.945756     -2.391248      4.981109
  H      -6.116558     -2.685592      6.514479
  H      -5.538711     -4.119675      5.672858
  H      -7.410702     -6.114355      5.572213
  H      -8.598721     -7.598070      7.128025
  H      -8.440176     -8.941757      8.890120
  H      -9.650047    -10.445055     10.434450
  H     -11.134922     -9.498164     12.202233
  H     -11.396715     -7.025864     12.390050
  H     -10.220479     -5.525855     10.820049
  H      -8.259108     -4.618438     10.221039
  H      -7.105393     -3.116214      8.637398
  H      -0.601512     -4.466639      6.000907
  H      -0.791443     -4.285944      7.764408
  H      -0.955002     -5.887751      7.015781
  H      -2.763431     -3.453806      6.533895
  H      -3.654367     -3.991145      8.506812
  H      -4.551755     -5.145756      7.544778
  H      -2.085282     -5.749009      9.273118
  H      -2.912937     -6.965828      8.296328
  H      -3.545151     -4.423100     11.004231
  H      -5.261635     -4.694289     12.752291
  H      -6.958744     -8.840116     13.111175
  H      -8.736025     -9.072457     14.816644
  H      -9.900904     -7.051749     15.700431
  H      -9.277067     -4.796446     14.835274
  H      -7.520685     -4.569514     13.106056
  H      -6.563267     -8.360021     10.904672
  H      -4.833998     -8.091268      9.162263
  N      -3.354269     -2.425942      4.344266
  N      -3.324503     -1.268576      4.822012
  H      -2.638051     -0.665925      4.335007
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232506733026
  N      -2.185538     -4.146080      2.315044
  C      -2.168153     -5.331256      1.464395
  C      -2.650894     -6.529964      2.270424
  N      -3.892672     -6.180746      2.998277
  C      -5.080282     -6.109506      2.115936
  C      -6.117086     -5.165495      2.707536
  N      -5.467367     -3.942580      3.179359
  Mo     -3.569828     -4.103161      3.754843
  N      -3.150344     -5.114423      5.407840
  C      -3.174804     -6.572559      5.325500
  C      -4.115943     -7.006756      4.207809
  H      -3.547434     -7.021526      6.263088
  H      -2.160958     -6.992258      5.165605
  H      -5.151679     -6.828248      4.529072
  H      -4.006726     -8.082262      3.975455
  H      -6.865109     -4.949243      1.924538
  H      -6.672385     -5.674142      3.521307
  H      -4.741650     -5.711990      1.149405
  H      -5.503004     -7.116234      1.942852
  H      -1.149059     -5.558360      1.103371
  H      -2.792194     -5.202297      0.555660
  H      -1.893485     -6.780696      3.025687
  H      -2.806895     -7.416147      1.628438
  C      -0.332361     -3.094661      0.979020
  C      -1.656407     -2.907279      1.723806
  C      -2.724387     -2.212521      0.858216
  C      -2.435453     -0.731970      0.555986
  C      -3.701818     -0.004827      0.187887
  C      -4.631505      0.328889      1.185289
  C      -5.848043      0.922050      0.864485
  C      -6.187067      1.206121     -0.470684
  C      -7.492327      1.812459     -0.811326
  C      -7.614558      2.731120     -1.868973
  C      -8.848496      3.296438     -2.189408
  C      -9.990030      2.956604     -1.459029
  C      -9.884490      2.045066     -0.405431
  C      -8.650529      1.479797     -0.085800
  C      -5.249994      0.884473     -1.466457
  C      -4.031038      0.289510     -1.140789
  C      -7.241504     -2.369529      2.377925
  C      -6.383456     -2.853039      3.552759
  C      -7.267708     -3.229493      4.759084
  C      -6.454225     -3.598805      6.008308
  C      -7.176425     -4.488905      6.982340
  C      -7.598223     -5.770802      6.594452
  C      -8.263170     -6.615893      7.476360
  C      -8.533738     -6.218571      8.798023
  C      -9.247522     -7.115896      9.731180
  C      -9.110107     -8.512916      9.640620
  C      -9.785845     -9.360895     10.517181
  C     -10.614506     -8.831839     11.509316
  C     -10.758284     -7.447265     11.615160
  C     -10.083812     -6.600902     10.737225
  C      -8.099198     -4.942547      9.192889
  C      -7.437138     -4.097892      8.301912
  C      -1.165649     -4.820619      6.878040
  C      -2.659049     -4.540961      6.668943
  C      -3.538620     -4.905401      7.897673
  C      -3.062271     -6.024962      8.841547
  C      -4.063833     -6.239430      9.947236
  C      -4.209884     -5.294277     10.974117
  C      -5.184294     -5.441919     11.957003
  C      -6.051802     -6.548863     11.958031
  C      -7.104816     -6.690671     12.986424
  C      -7.475059     -7.953782     13.478953
  C      -8.471088     -8.083090     14.445531
  C      -9.121435     -6.951736     14.943893
  C      -8.766302     -5.689051     14.463073
  C      -7.770747     -5.560957     13.495428
  C      -5.891237     -7.505325     10.943099
  C      -4.920803     -7.347128      9.954969
  H       0.403250     -3.616869      1.608130
  H       0.086866     -2.114578      0.710661
  H      -0.462298     -3.665131      0.047217
  H      -1.461907     -2.236017      2.576506
  H      -3.671322     -2.271517      1.417212
  H      -2.881107     -2.763803     -0.084547
  H      -1.688948     -0.629423     -0.246005
  H      -2.002176     -0.271341      1.461124
  H      -4.396832      0.113038      2.231646
  H      -6.542955      1.187668      1.663215
  H      -6.724842      3.022656     -2.430066
  H      -8.917588      4.014209     -3.009011
  H     -10.955402      3.399518     -1.709243
  H     -10.771238      1.765413      0.166380
  H      -8.583582      0.749200      0.722733
  H      -5.492074      1.076227     -2.513571
  H      -3.325894      0.034625     -1.936066
  H      -8.002042     -3.109393      2.086754
  H      -6.613803     -2.145756      1.503889
  H      -7.771066     -1.447235      2.658689
  H      -5.736399     -2.017428      3.858838
  H      -7.921624     -4.070332      4.474940
  H      -7.941335     -2.386681      4.983324
  H      -6.111685     -2.684299      6.516016
  H      -5.536804     -4.119284      5.673564
  H      -7.411560     -6.110193      5.572128
  H      -8.601101     -7.593475      7.127598
  H      -8.442937     -8.938072      8.888748
  H      -9.654769    -10.441262     10.432249
  H     -11.138255     -9.493766     12.200699
  H     -11.397011     -7.021335     12.390319
  H     -10.219395     -5.521617     10.820828
  H      -8.256684     -4.616318     10.222303
  H      -7.101106     -3.114563      8.639406
  H      -0.600580     -4.468890      6.003084
  H      -0.791815     -4.290310      7.766704
  H      -0.955061     -5.891152      7.015925
  H      -2.762377     -3.456076      6.535291
  H      -3.655095     -3.994592      8.507087
  H      -4.551790     -5.148950      7.543971
  H      -2.085790     -5.753087      9.272637
  H      -2.914208     -6.969233      8.295721
  H      -3.544333     -4.427534     11.005007
  H      -5.260812     -4.698595     12.753007
  H      -6.962566     -8.843395     13.108660
  H      -8.739721     -9.074846     14.814143
  H      -9.901881     -7.053464     15.699970
  H      -9.275091     -4.798234     14.836750
  H      -7.518657     -4.572079     13.107660
  H      -6.565057     -8.362379     10.903386
  H      -4.835935     -8.093629      9.160895
  N      -3.351057     -2.425592      4.346202
  N      -3.320560     -1.268532      4.824554
  H      -2.638034     -0.664222      4.334106
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232507376410
  N      -2.184506     -4.144775      2.315169
  C      -2.167488     -5.329644      1.464087
  C      -2.650589     -6.528532      2.269572
  N      -3.892153     -6.179169      2.997703
  C      -5.079794     -6.106508      2.115515
  C      -6.115914     -5.162303      2.707983
  N      -5.465470     -3.940172      3.180727
  Mo     -3.567981     -4.102344      3.755804
  N      -3.149549     -5.115399      5.407962
  C      -3.174750     -6.573373      5.324628
  C      -4.115951     -7.006223      4.206455
  H      -3.547758     -7.022766      6.261874
  H      -2.161155     -6.993620      5.164477
  H      -5.151681     -6.827462      4.527662
  H      -4.007193     -8.081538      3.973087
  H      -6.863874     -4.944915      1.925245
  H      -6.671427     -5.671335      3.521392
  H      -4.741060     -5.708550      1.149207
  H      -5.503225     -7.112831      1.941827
  H      -1.148438     -5.556883      1.103027
  H      -2.791533     -5.200128      0.555440
  H      -1.893244     -6.779876      3.024702
  H      -2.807007     -7.414409      1.627264
  C      -0.332179     -3.093204      0.978066
  C      -1.655610     -2.905811      1.723871
  C      -2.724252     -2.210799      0.859391
  C      -2.435333     -0.730350      0.556541
  C      -3.701910     -0.003831      0.187947
  C      -4.630749      0.332138      1.185351
  C      -5.847749      0.924207      0.864240
  C      -6.188087      1.204816     -0.471309
  C      -7.493976      1.809635     -0.812315
  C      -7.617706      2.725325     -1.872301
  C      -8.852309      3.288970     -2.193157
  C      -9.992983      2.950378     -1.460879
  C      -9.885937      2.041796     -0.404923
  C      -8.651323      1.478208     -0.084868
  C      -5.251806      0.881031     -1.467149
  C      -4.032387      0.287206     -1.141153
  C      -7.239174     -2.365949      2.380289
  C      -6.380923     -2.850278      3.554664
  C      -7.265088     -3.226682      4.761073
  C      -6.451575     -3.597437      6.009849
  C      -7.174798     -4.487187      6.983489
  C      -7.597737     -5.768490      6.594798
  C      -8.263389     -6.613509      7.476219
  C      -8.533517     -6.216725      8.798154
  C      -9.248046     -7.114005      9.730812
  C      -9.111758     -8.511067      9.639375
  C      -9.788248     -9.359059     10.515339
  C     -10.616384     -8.829918     11.507822
  C     -10.758969     -7.445259     11.614601
  C     -10.083916     -6.598913     10.737175
  C      -8.097900     -4.941251      9.193776
  C      -7.435118     -4.096631      8.303288
  C      -1.165282     -4.823613      6.879095
  C      -2.658404     -4.543069      6.669653
  C      -3.538643     -4.908063      7.897785
  C      -3.062962     -6.028134      8.841369
  C      -4.064448     -6.242184      9.947155
  C      -4.209883     -5.297178     10.974261
  C      -5.184280     -5.444521     11.957175
  C      -6.052438     -6.550912     11.957953
  C      -7.105459     -6.692381     12.986407
  C      -7.476862     -7.955383     13.478361
  C      -8.472814     -8.084167     14.445063
  C      -9.121954     -6.952456     14.944151
  C      -8.765693     -5.689861     14.463850
  C      -7.770217     -5.562272     13.496090
  C      -5.892500     -7.507216     10.942782
  C      -4.922013     -7.349363      9.954668
  H       0.403666     -3.615880      1.606532
  H       0.087098     -2.113128      0.709764
  H      -0.462940     -3.663369      0.046171
  H      -1.460275     -2.235026      2.576785
  H      -3.670624     -2.269485      1.419382
  H      -2.882142     -2.762167     -0.083138
  H      -1.688825     -0.628198     -0.245505
  H      -2.002209     -0.269222      1.461489
  H      -4.395108      0.118713      2.231976
  H      -6.542022      1.191549      1.662955
  H      -6.728700      3.015883     -2.435006
  H      -8.922581      4.004443     -3.014641
  H     -10.958864      3.391972     -1.711451
  H     -10.771994      1.763080      0.168397
  H      -8.583219      0.749865      0.725554
  H      -5.494869      1.070122     -2.514519
  H      -3.327919      0.030594     -1.936478
  H      -8.000292     -3.105318      2.089370
  H      -6.611867     -2.142266      1.505951
  H      -7.768060     -1.443425      2.661547
  H      -5.733276     -2.015120      3.860726
  H      -7.919824     -4.066764      4.476678
  H      -7.937791     -2.383305      4.985997
  H      -6.107566     -2.683721      6.517928
  H      -5.535193     -4.119227      5.674445
  H      -7.411408     -6.107317      5.572194
  H      -8.602158     -7.590682      7.127072
  H      -8.444819     -8.936067      8.887223
  H      -9.658272    -10.439509     10.429718
  H     -11.140608     -9.491821     12.198835
  H     -11.397287     -7.019410     12.390130
  H     -10.218586     -5.519551     10.821284
  H      -8.255216     -4.615564     10.223401
  H      -7.098237     -3.113770      8.641341
  H      -0.599649     -4.471487      6.004692
  H      -0.791695     -4.294144      7.768345
  H      -0.955254     -5.894347      7.016293
  H      -2.761246     -3.458066      6.536699
  H      -3.655114     -3.997565      8.507619
  H      -4.551644     -5.151320      7.543517
  H      -2.086184     -5.757020      9.272292
  H      -2.915570     -6.972436      8.295412
  H      -3.543883     -4.430810     11.005265
  H      -5.260268     -4.701383     12.753393
  H      -6.965313     -8.845328     13.107567
  H      -8.742301     -9.075855     14.813278
  H      -9.902330     -7.053783     15.700344
  H      -9.273571     -4.798720     14.838007
  H      -7.517327     -4.573431     13.108734
  H      -6.566857     -8.363819     10.902833
  H      -4.837668     -8.095696      9.160384
  N      -3.348463     -2.425132      4.347994
  N      -3.317297     -1.268331      4.826807
  H      -2.639731     -0.662014      4.332006
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232508520932
  N      -2.182925     -4.143035      2.315387
  C      -2.166356     -5.327614      1.463932
  C      -2.649868     -6.526685      2.268782
  N      -3.891244     -6.177201      2.997117
  C      -5.078897     -6.102649      2.115076
  C      -6.114160     -5.158195      2.708596
  N      -5.462845     -3.937063      3.182539
  Mo     -3.565436     -4.101291      3.757116
  N      -3.148670     -5.116617      5.408317
  C      -3.174660     -6.574400      5.323677
  C      -4.115813     -7.005571      4.204851
  H      -3.548130     -7.024260      6.260529
  H      -2.161283     -6.995178      5.163366
  H      -5.151547     -6.826521      4.525918
  H      -4.007568     -8.080615      3.970096
  H      -6.862021     -4.939325      1.926182
  H      -6.669975     -5.667673      3.521565
  H      -4.739969     -5.704111      1.149070
  H      -5.503275     -7.108430      1.940551
  H      -1.147364     -5.555121      1.102850
  H      -2.790382     -5.197446      0.555361
  H      -1.892670     -6.778456      3.023946
  H      -2.806546     -7.412322      1.626212
  C      -0.331958     -3.091288      0.976555
  C      -1.654446     -2.903901      1.723849
  C      -2.724113     -2.208670      0.860948
  C      -2.435424     -0.728358      0.557193
  C      -3.702263     -0.002659      0.187938
  C      -4.630325      0.335667      1.185228
  C      -5.847861      0.926406      0.863680
  C      -6.189476      1.203211     -0.472297
  C      -7.496098      1.806162     -0.813908
  C      -7.621399      2.718779     -1.876312
  C      -8.856796      3.280323     -2.197846
  C      -9.996629      2.942674     -1.463844
  C      -9.887985      2.037209     -0.405415
  C      -8.652582      1.475714     -0.084681
  C      -5.253927      0.877199     -1.468101
  C      -4.033976      0.284733     -1.141638
  C      -7.235792     -2.361248      2.382926
  C      -6.377516     -2.846655      3.556850
  C      -7.261806     -3.222974      4.763266
  C      -6.448427     -3.595823      6.011531
  C      -7.173109     -4.485069      6.984593
  C      -7.598440     -5.765270      6.594755
  C      -8.265008     -6.610031      7.475640
  C      -8.533709     -6.214180      8.798200
  C      -9.249099     -7.111251      9.730362
  C      -9.114581     -8.508398      9.637681
  C      -9.791877     -9.356336     10.513031
  C     -10.618978     -8.826966     11.506216
  C     -10.759783     -7.442198     11.614246
  C     -10.084040     -6.595937     10.737365
  C      -8.095813     -4.939788      9.194873
  C      -7.432098     -4.095361      8.304914
  C      -1.164781     -4.827388      6.880480
  C      -2.657629     -4.545736      6.670793
  C      -3.538568     -4.911468      7.898230
  C      -3.063899     -6.032380      8.841250
  C      -4.065329     -6.245891      9.947176
  C      -4.210270     -5.300910     10.974342
  C      -5.184560     -5.447920     11.957388
  C      -6.053277     -6.553805     11.958112
  C      -7.106109     -6.694962     12.986801
  C      -7.478377     -7.957911     13.478331
  C      -8.474039     -8.086259     14.445403
  C      -9.121931     -6.954188     14.945307
  C      -8.764832     -5.691598     14.465382
  C      -7.769708     -5.564455     13.497252
  C      -5.894012     -7.510009     10.942731
  C      -4.923442     -7.352623      9.954605
  H       0.404349     -3.614412      1.604112
  H       0.087319     -2.111295      0.708107
  H      -0.463952     -3.661145      0.044654
  H      -1.457987     -2.233731      2.577017
  H      -3.669723     -2.266924      1.422237
  H      -2.883596     -2.760193     -0.081213
  H      -1.688880     -0.626631     -0.244873
  H      -2.002537     -0.266551      1.461888
  H      -4.393727      0.124871      2.232142
  H      -6.541639      1.195535      1.662222
  H      -6.733065      3.008554     -2.440460
  H      -8.928315      3.993416     -3.021273
  H     -10.963130      3.382596     -1.714988
  H     -10.773357      1.759237      0.169310
  H      -8.583169      0.749748      0.727735
  H      -5.498036      1.063397     -2.515732
  H      -3.330139      0.026266     -1.936913
  H      -7.997697     -3.099894      2.092197
  H      -6.608773     -2.137769      1.508325
  H      -7.763812     -1.438396      2.664702
  H      -5.729183     -2.012073      3.863040
  H      -7.917644     -4.061993      4.478417
  H      -7.933240     -2.378816      4.989078
  H      -6.102391     -2.683224      6.520179
  H      -5.533404     -4.119342      5.675265
  H      -7.413110     -6.103242      5.571671
  H      -8.605607     -7.586344      7.125889
  H      -8.448319     -8.933315      8.884906
  H      -9.663544    -10.436911     10.426442
  H     -11.143658     -9.488752     12.196932
  H     -11.397345     -7.016403     12.390397
  H     -10.217264     -5.516456     10.822214
  H      -8.252120     -4.615021     10.224952
  H      -7.093436     -3.113374      8.643707
  H      -0.598483     -4.474948      6.006648
  H      -0.791308     -4.298806      7.770318
  H      -0.955584     -5.898363      7.017035
  H      -2.759910     -3.460580      6.538810
  H      -3.654893     -4.001393      8.508674
  H      -4.551463     -5.154084      7.543253
  H      -2.086751     -5.762309      9.272077
  H      -2.917321     -6.976687      8.295099
  H      -3.543953     -4.434815     11.005282
  H      -5.260060     -4.704887     12.753741
  H      -6.967643     -8.848152     13.107023
  H      -8.744168     -9.077908     14.813361
  H      -9.902013     -7.055143     15.701848
  H      -9.271806     -4.800151     14.840112
  H      -7.516243     -4.575625     13.110156
  H      -6.569060     -8.366063     10.902494
  H      -4.839608     -8.098884      9.160204
  N      -3.345082     -2.424491      4.350196
  N      -3.313105     -1.267972      4.829503
  H      -2.643509     -0.658539      4.327753
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232509723181
  N      -2.181931     -4.141717      2.315669
  C      -2.165632     -5.326206      1.464129
  C      -2.649146     -6.525393      2.268710
  N      -3.890385     -6.176025      2.997231
  C      -5.078128     -6.100146      2.115438
  C      -6.112817     -5.155635      2.709808
  N      -5.460962     -3.935127      3.184545
  Mo     -3.563503     -4.100634      3.758511
  N      -3.147657     -5.117510      5.408985
  C      -3.173963     -6.575192      5.323374
  C      -4.115284     -7.005256      4.204310
  H      -3.547402     -7.025395      6.260070
  H      -2.160675     -6.996078      5.162760
  H      -5.150954     -6.826063      4.525520
  H      -4.007385     -8.080107      3.968559
  H      -6.860722     -4.935792      1.927713
  H      -6.668725     -5.665440      3.522539
  H      -4.739171     -5.701114      1.149640
  H      -5.503160     -7.105546      1.940264
  H      -1.146719     -5.553872      1.102882
  H      -2.789750     -5.195747      0.555652
  H      -1.891945     -6.777052      3.023935
  H      -2.805718     -7.411013      1.626093
  C      -0.332565     -3.089782      0.974915
  C      -1.654210     -2.902441      1.723597
  C      -2.724877     -2.207397      0.861872
  C      -2.436253     -0.727359      0.556633
  C      -3.703141     -0.002034      0.186892
  C      -4.630618      0.338143      1.184072
  C      -5.848283      0.928422      0.862209
  C      -6.190567      1.202878     -0.474065
  C      -7.497382      1.805153     -0.816159
  C      -7.623140      2.716119     -1.879918
  C      -8.858783      3.276789     -2.202001
  C      -9.998352      2.939917     -1.467228
  C      -9.889226      2.036173     -0.407405
  C      -8.653569      1.475553     -0.086098
  C      -5.255595      0.875066     -1.469817
  C      -4.035525      0.283059     -1.143012
  C      -7.233596     -2.358397      2.385535
  C      -6.375220     -2.844499      3.559087
  C      -7.259577     -3.221007      4.765476
  C      -6.446227     -3.595522      6.013286
  C      -7.171877     -4.484474      6.985871
  C      -7.598479     -5.764090      6.595324
  C      -8.265725     -6.608693      7.475751
  C      -8.533954     -6.213332      8.798619
  C      -9.249943     -7.110270      9.730378
  C      -9.116406     -8.507488      9.637031
  C      -9.794216     -9.355414     10.511937
  C     -10.620898     -8.825908     11.505400
  C     -10.760768     -7.441090     11.614061
  C     -10.084528     -6.594848     10.737594
  C      -8.094912     -4.939501      9.195929
  C      -7.430482     -4.095197      8.306409
  C      -1.163829     -4.830243      6.881646
  C      -2.656522     -4.547673      6.671983
  C      -3.537790     -4.913842      7.899029
  C      -3.064124     -6.035634      8.841440
  C      -4.065678     -6.248614      9.947403
  C      -4.210304     -5.303584     10.974528
  C      -5.184622     -5.450191     11.957614
  C      -6.053840     -6.555652     11.958327
  C      -7.106626     -6.696432     12.987099
  C      -7.479406     -7.959311     13.478490
  C      -8.474968     -8.087344     14.445751
  C      -9.122131     -6.954997     14.945966
  C      -8.764545     -5.692439     14.466166
  C      -7.769583     -5.565633     13.497850
  C      -5.895036     -7.511863     10.942862
  C      -4.924302     -7.354975      9.954785
  H       0.404403     -3.612797      1.601799
  H       0.086459     -2.109864      0.705849
  H      -0.465606     -3.659794      0.043253
  H      -1.456911     -2.232448      2.576737
  H      -3.669799     -2.264946      1.424389
  H      -2.885857     -2.759489     -0.079718
  H      -1.689858     -0.626431     -0.245676
  H      -2.003139     -0.264721      1.460809
  H      -4.393484      0.129035      2.231193
  H      -6.541703      1.199014      1.660565
  H      -6.734985      3.005233     -2.444685
  H      -8.930670      3.988599     -3.026496
  H     -10.965064      3.379102     -1.718845
  H     -10.774380      1.758843      0.167959
  H      -8.583697      0.750885      0.727421
  H      -5.500341      1.059501     -2.517606
  H      -3.332146      0.023121     -1.938206
  H      -7.996039     -3.096539      2.094924
  H      -6.606788     -2.135032      1.510755
  H      -7.761062     -1.435361      2.667728
  H      -5.726619     -2.010210      3.865521
  H      -7.916046     -4.059367      4.480199
  H      -7.930249     -2.376458      4.992099
  H      -6.098793     -2.683740      6.522424
  H      -5.532150     -4.120150      5.676235
  H      -7.413307     -6.101651      5.572063
  H      -8.607273     -7.584531      7.125557
  H      -8.450488     -8.932426      8.883965
  H      -9.666774    -10.436056     10.424836
  H     -11.145899     -9.487623     12.195887
  H     -11.398109     -7.015360     12.390414
  H     -10.216958     -5.515300     10.822827
  H      -8.250863     -4.615208     10.226229
  H      -7.090982     -3.113625      8.645598
  H      -0.597141     -4.477839      6.008064
  H      -0.790168     -4.302153      7.771708
  H      -0.955428     -5.901398      7.017959
  H      -2.758330     -3.462397      6.540729
  H      -3.653708     -4.004098      8.510013
  H      -4.550755     -5.155571      7.543628
  H      -2.086695     -5.766593      9.272339
  H      -2.918319     -6.979917      8.295062
  H      -3.543696     -4.437728     11.005423
  H      -5.259802     -4.707157     12.753991
  H      -6.969068     -8.849741     13.107020
  H      -8.745508     -9.078929     14.813631
  H      -9.902066     -7.055659     15.702702
  H      -9.270997     -4.800788     14.841156
  H      -7.515753     -4.576849     13.110818
  H      -6.570690     -8.367438     10.902363
  H      -4.840818     -8.101271      9.160390
  N      -3.342735     -2.423981      4.351917
  N      -3.310182     -1.267574      4.831418
  H      -2.648818     -0.655112      4.322499
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232510659079
  N      -2.180551     -4.140474      2.316048
  C      -2.164374     -5.325046      1.464634
  C      -2.647823     -6.524270      2.269110
  N      -3.889037     -6.175130      2.997658
  C      -5.076849     -6.097960      2.116072
  C      -6.111026     -5.153412      2.711246
  N      -5.458635     -3.933411      3.186594
  Mo     -3.561183     -4.100139      3.760067
  N      -3.146608     -5.118401      5.410030
  C      -3.172896     -6.576039      5.323459
  C      -4.114269     -7.005136      4.204122
  H      -3.546263     -7.026579      6.260005
  H      -2.159575     -6.996766      5.162710
  H      -5.149881     -6.825946      4.525474
  H      -4.006574     -8.079793      3.967402
  H      -6.859044     -4.932766      1.929485
  H      -6.666952     -5.663417      3.523859
  H      -4.737833     -5.698381      1.150503
  H      -5.502504     -7.102984      1.940160
  H      -1.145537     -5.552924      1.103249
  H      -2.788508     -5.194479      0.556164
  H      -1.890641     -6.775462      3.024540
  H      -2.803958     -7.410014      1.626553
  C      -0.333327     -3.088140      0.972836
  C      -1.654006     -2.901027      1.723178
  C      -2.725951     -2.206496      0.862710
  C      -2.437569     -0.726837      0.555492
  C      -3.704530     -0.001873      0.185387
  C      -4.631535      0.339837      1.182463
  C      -5.849233      0.929890      0.860370
  C      -6.191976      1.202579     -0.476123
  C      -7.498826      1.804563     -0.818611
  C      -7.624707      2.714470     -1.883284
  C      -8.860430      3.274697     -2.205792
  C      -9.999899      2.938491     -1.470546
  C      -9.890619      2.035908     -0.409766
  C      -8.654870      1.475708     -0.088019
  C      -5.257509      0.873226     -1.471832
  C      -4.037418      0.281437     -1.144767
  C      -7.230302     -2.355502      2.387200
  C      -6.372437     -2.842381      3.560772
  C      -7.257394     -3.218888      4.766848
  C      -6.444420     -3.595602      6.014262
  C      -7.171197     -4.484110      6.986352
  C      -7.600135     -5.762769      6.595064
  C      -8.268036     -6.607017      7.475245
  C      -8.534731     -6.212329      8.798685
  C      -9.251046     -7.109032      9.730305
  C      -9.118846     -8.506349      9.636090
  C      -9.796748     -9.354185     10.510927
  C     -10.622371     -8.824451     11.505188
  C     -10.761036     -7.439596     11.614607
  C     -10.084585     -6.593426     10.738245
  C      -8.093565     -4.939444      9.196642
  C      -7.428460     -4.095471      8.307348
  C      -1.162956     -4.832733      6.883326
  C      -2.655558     -4.549407      6.673572
  C      -3.537112     -4.915859      7.900269
  C      -3.064625     -6.038675      8.841973
  C      -4.066463     -6.251226      9.947867
  C      -4.210903     -5.306150     10.974925
  C      -5.185176     -5.452476     11.958126
  C      -6.054709     -6.557690     11.958938
  C      -7.107239     -6.698293     12.987963
  C      -7.479857     -7.961213     13.479444
  C      -8.475139     -8.089293     14.447062
  C      -9.122014     -6.956856     14.947492
  C      -8.764590     -5.694224     14.467629
  C      -7.769976     -5.567419     13.498962
  C      -5.896319     -7.513871     10.943348
  C      -4.925488     -7.357357      9.955252
  H       0.404667     -3.610609      1.598955
  H       0.085122     -2.108283      0.702769
  H      -0.467493     -3.658565      0.041611
  H      -1.455906     -2.230979      2.576100
  H      -3.670051     -2.263191      1.426649
  H      -2.888651     -2.759438     -0.078086
  H      -1.691486     -0.626852     -0.247221
  H      -2.003981     -0.263156      1.458915
  H      -4.394035      0.132019      2.229741
  H      -6.542414      1.201721      1.658504
  H      -6.736558      3.002999     -2.448368
  H      -8.932427      3.985671     -3.031003
  H     -10.966701      3.377265     -1.722527
  H     -10.775692      1.759178      0.166011
  H      -8.584745      0.751910      0.726264
  H      -5.502803      1.056368     -2.519703
  H      -3.334401      0.020247     -1.939857
  H      -7.993383     -3.092918      2.096410
  H      -6.603218     -2.132543      1.512513
  H      -7.757084     -1.432105      2.669484
  H      -5.723638     -2.008433      3.867755
  H      -7.914634     -4.056395      4.480839
  H      -7.927168     -2.373837      4.994229
  H      -6.095318     -2.684779      6.523985
  H      -5.531422     -4.121509      5.676312
  H      -7.415864     -6.099890      5.571502
  H      -8.611379     -7.582031      7.124506
  H      -8.453874     -8.931498      8.882304
  H      -9.670332    -10.434895     10.423198
  H     -11.147413     -9.486046     12.195715
  H     -11.397668     -7.013838     12.391514
  H     -10.215931     -5.513796     10.824109
  H      -8.248217     -4.615767     10.227341
  H      -7.087270     -3.114622      8.646922
  H      -0.595877     -4.480557      6.009900
  H      -0.789060     -4.304890      7.773470
  H      -0.955378     -5.904028      7.019680
  H      -2.756979     -3.464038      6.542940
  H      -3.652457     -4.006419      8.511815
  H      -4.550282     -5.156365      7.544490
  H      -2.086986     -5.770774      9.273173
  H      -2.919569     -6.982876      8.295269
  H      -3.544103     -4.440432     11.005767
  H      -5.260133     -4.709431     12.754518
  H      -6.969528     -8.851640     13.107838
  H      -8.745604     -9.080889     14.815012
  H      -9.901661     -7.057483     15.704546
  H      -9.270854     -4.802555     14.842879
  H      -7.516216     -4.578621     13.111848
  H      -6.572465     -8.369084     10.902646
  H      -4.842254     -8.103723      9.160903
  N      -3.340068     -2.423504      4.353439
  N      -3.306816     -1.267110      4.832945
  H      -2.655768     -0.651143      4.315049
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232511943816
  N      -2.179614     -4.139891      2.316198
  C      -2.163150     -5.324751      1.465195
  C      -2.646033     -6.523961      2.270001
  N      -3.887298     -6.175330      2.998567
  C      -5.075217     -6.097741      2.117231
  C      -6.109283     -5.153448      2.712936
  N      -5.456816     -3.933444      3.188358
  Mo     -3.559270     -4.100341      3.761355
  N      -3.145135     -5.119085      5.411143
  C      -3.170827     -6.576760      5.324088
  C      -4.112336     -7.005638      4.204822
  H      -3.543759     -7.027576      6.260647
  H      -2.157340     -6.996926      5.163108
  H      -5.147877     -6.826703      4.526494
  H      -4.004549     -8.080203      3.967677
  H      -6.857589     -4.932712      1.931485
  H      -6.664915     -5.663576      3.525665
  H      -4.736361     -5.697704      1.151795
  H      -5.500980     -7.102645      1.940855
  H      -1.144347     -5.552547      1.103637
  H      -2.787364     -5.194592      0.556713
  H      -1.888669     -6.774276      3.025557
  H      -2.801445     -7.410004      1.627666
  C      -0.334708     -3.086959      0.970537
  C      -1.654619     -2.900257      1.722354
  C      -2.727795     -2.206573      0.862755
  C      -2.439471     -0.727415      0.553169
  C      -3.706386     -0.002343      0.183210
  C      -4.632851      0.340389      1.180427
  C      -5.850264      0.931087      0.858527
  C      -6.193253      1.203439     -0.477963
  C      -7.499727      1.806299     -0.820293
  C      -7.625074      2.716321     -1.884966
  C      -8.860431      3.277399     -2.207309
  C     -10.000042      2.941982     -1.471901
  C      -9.891276      2.039354     -0.411111
  C      -8.655882      1.478288     -0.089518
  C      -5.259388      0.872969     -1.473862
  C      -4.039585      0.280531     -1.146963
  C      -7.227947     -2.355291      2.388006
  C      -6.370656     -2.842361      3.561894
  C      -7.256234     -3.219032      4.767542
  C      -6.443536     -3.597285      6.014679
  C      -7.170942     -4.485357      6.986592
  C      -7.600775     -5.763757      6.595305
  C      -8.269146     -6.607603      7.475478
  C      -8.535533     -6.212774      8.798969
  C      -9.251965     -7.109207      9.730675
  C      -9.120094     -8.506590      9.636539
  C      -9.797880     -9.354233     10.511593
  C     -10.623245     -8.824246     11.505978
  C     -10.761701     -7.439391     11.615221
  C     -10.085220     -6.593384     10.738691
  C      -8.093688     -4.940102      9.196883
  C      -7.428106     -4.096537      8.307575
  C      -1.161758     -4.833887      6.884946
  C      -2.654338     -4.550262      6.674935
  C      -3.536055     -4.916646      7.901488
  C      -3.064510     -6.040179      8.842762
  C      -4.066781     -6.252437      9.948420
  C      -4.211235     -5.307272     10.975366
  C      -5.185679     -5.453303     11.958470
  C      -6.055449     -6.558358     11.959281
  C      -7.108047     -6.698691     12.988248
  C      -7.480421     -7.961572     13.480035
  C      -8.475736     -8.089648     14.447667
  C      -9.122816     -6.957143     14.947716
  C      -8.765635     -5.694549     14.467583
  C      -7.770993     -5.567782     13.498924
  C      -5.897133     -7.514614     10.943731
  C      -4.926097     -7.358408      9.955760
  H       0.404456     -3.608469      1.596068
  H       0.082865     -2.107074      0.699266
  H      -0.469684     -3.658085      0.039873
  H      -1.456021     -2.229747      2.574799
  H      -3.671102     -2.262279      1.428104
  H      -2.892114     -2.760678     -0.077081
  H      -1.694072     -0.628685     -0.250331
  H      -2.004768     -0.262638      1.455520
  H      -4.395158      0.132919      2.227722
  H      -6.543081      1.203802      1.656670
  H      -6.736718      3.004187     -2.450074
  H      -8.932018      3.988445     -3.032499
  H     -10.966595      3.381372     -1.723755
  H     -10.776480      1.763316      0.164795
  H      -8.586066      0.754448      0.724759
  H      -5.505057      1.055878     -2.521686
  H      -3.336966      0.018498     -1.942125
  H      -7.991258     -3.092351      2.096918
  H      -6.600425     -2.132655      1.513555
  H      -7.754485     -1.431678      2.670079
  H      -5.722129     -2.008410      3.869475
  H      -7.913760     -4.056115      4.480865
  H      -7.925661     -2.373845      4.995429
  H      -6.093390     -2.687011      6.524712
  H      -5.531213     -4.123940      5.675968
  H      -7.416524     -6.101122      5.571818
  H      -8.613140     -7.582365      7.124619
  H      -8.455507     -8.932131      8.882629
  H      -9.671571    -10.434956     10.423966
  H     -11.148250     -9.485686     12.196676
  H     -11.398218     -7.013451     12.392117
  H     -10.216308     -5.513725     10.824569
  H      -8.248011     -4.616269     10.227596
  H      -7.086362     -3.115818      8.647006
  H      -0.594425     -4.482129      6.011494
  H      -0.787736     -4.305860      7.774958
  H      -0.954684     -5.905238      7.021696
  H      -2.755579     -3.464857      6.544444
  H      -3.650861     -4.007323      8.513346
  H      -4.549451     -5.156107      7.545576
  H      -2.086830     -5.773135      9.274402
  H      -2.919967     -6.984310      8.295808
  H      -3.544265     -4.441675     11.006275
  H      -5.260651     -4.710170     12.754783
  H      -6.969819     -8.851966     13.108695
  H      -8.746054     -9.081191     14.815844
  H      -9.902471     -7.057715     15.704779
  H      -9.272056     -4.802896     14.842655
  H      -7.517307     -4.579046     13.111591
  H      -6.573534     -8.369637     10.902913
  H      -4.842898     -8.104885      9.161513
  N      -3.338342     -2.423452      4.354101
  N      -3.304545     -1.266899      4.833268
  H      -2.663239     -0.647893      4.306889
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232513013904
  N      -2.178713     -4.140129      2.316206
  C      -2.161496     -5.325526      1.465914
  C      -2.643823     -6.524560      2.271348
  N      -3.885339     -6.176402      2.999626
  C      -5.073231     -6.099218      2.118259
  C      -6.107556     -5.155201      2.713938
  N      -5.455334     -3.934730      3.188779
  Mo     -3.557842     -4.101069      3.761954
  N      -3.144127     -5.119297      5.412226
  C      -3.168842     -6.577072      5.325301
  C      -4.110131     -7.006464      4.206047
  H      -3.541570     -7.027972      6.261870
  H      -2.155069     -6.996534      5.164519
  H      -5.145702     -6.827939      4.527781
  H      -4.001944     -8.081058      3.969126
  H      -6.856197     -4.935102      1.932623
  H      -6.662759     -5.665156      3.527047
  H      -4.734481     -5.698960      1.152877
  H      -5.498673     -7.104234      1.941718
  H      -1.142594     -5.553130      1.104489
  H      -2.785565     -5.196203      0.557206
  H      -1.886324     -6.773911      3.027101
  H      -2.798396     -7.410999      1.629322
  C      -0.335656     -3.086551      0.968669
  C      -1.655166     -2.900393      1.721435
  C      -2.729309     -2.207751      0.862173
  C      -2.441153     -0.729054      0.550493
  C      -3.708126     -0.003702      0.181296
  C      -4.634164      0.338969      1.178938
  C      -5.851262      0.930670      0.857711
  C      -6.194398      1.204156     -0.478516
  C      -7.500379      1.808507     -0.820036
  C      -7.625065      2.719658     -1.883874
  C      -8.859878      3.282402     -2.205338
  C      -9.999612      2.947598     -1.469840
  C      -9.891510      2.043857     -0.409902
  C      -8.656656      1.481096     -0.089199
  C      -5.261046      0.873575     -1.474859
  C      -4.041557      0.280138     -1.148617
  C      -7.225310     -2.356575      2.385844
  C      -6.369437     -2.843502      3.560800
  C      -7.256272     -3.219920      4.765664
  C      -6.444205     -3.599439      6.012786
  C      -7.171987     -4.486985      6.984798
  C      -7.603156     -5.765021      6.593827
  C      -8.271569     -6.608371      7.474502
  C      -8.536672     -6.213368      8.798173
  C      -9.252590     -7.109534      9.730499
  C      -9.121050     -8.506960      9.636401
  C      -9.798039     -9.354352     10.512289
  C     -10.622436     -8.824119     11.507397
  C     -10.760669     -7.439280     11.616505
  C     -10.084804     -6.593486     10.739230
  C      -8.093735     -4.940999      9.195732
  C      -7.428140     -4.097970      8.305922
  C      -1.161446     -4.832906      6.886745
  C      -2.654082     -4.549782      6.676010
  C      -3.535968     -4.915725      7.902541
  C      -3.064955     -6.039506      8.843773
  C      -4.067661     -6.251850      9.949094
  C      -4.212213     -5.306724     10.976073
  C      -5.186709     -5.452811     11.959143
  C      -6.056385     -6.557993     11.959935
  C      -7.108849     -6.698489     12.989007
  C      -7.480279     -7.961467     13.481265
  C      -8.475454     -8.089950     14.449002
  C      -9.123345     -6.957672     14.948592
  C      -8.767082     -5.695018     14.468035
  C      -7.772525     -5.567862     13.499301
  C      -5.898030     -7.514178     10.944317
  C      -4.927000     -7.357856      9.956344
  H       0.404571     -3.606894      1.593889
  H       0.080917     -2.106551      0.696302
  H      -0.470922     -3.658468      0.038556
  H      -1.456499     -2.229123      2.573259
  H      -3.671998     -2.262740      1.428580
  H      -2.894736     -2.763016     -0.076773
  H      -1.696727     -0.631357     -0.254028
  H      -2.005016     -0.263379      1.451702
  H      -4.396406      0.130811      2.226083
  H      -6.543728      1.203429      1.656142
  H      -6.736509      3.007035     -2.448923
  H      -8.930952      3.994302     -3.029854
  H     -10.965763      3.388291     -1.720965
  H     -10.776856      1.768355      0.166045
  H      -8.587315      0.756420      0.724405
  H      -5.506947      1.057347     -2.522476
  H      -3.339252      0.018113     -1.944052
  H      -7.988569     -3.093399      2.094036
  H      -6.596666     -2.134508      1.512062
  H      -7.751809     -1.432657      2.667006
  H      -5.721350     -2.009456      3.869103
  H      -7.914054     -4.056585      4.478230
  H      -7.925429     -2.374536      4.993521
  H      -6.093193     -2.689517      6.522923
  H      -5.532408     -4.126657      5.673476
  H      -7.419818     -6.102740      5.570301
  H      -8.616551     -7.582810      7.123718
  H      -8.457391     -8.933007      8.881940
  H      -9.671698    -10.435064     10.424712
  H     -11.146905     -9.485410     12.198662
  H     -11.396411     -7.013011     12.393865
  H     -10.215656     -5.513813     10.825302
  H      -8.246956     -4.616924     10.226530
  H      -7.085354     -3.117510      8.645024
  H      -0.593930     -4.481567      6.013215
  H      -0.787707     -4.304260      7.776528
  H      -0.954294     -5.904156      7.024194
  H      -2.755563     -3.464456      6.545039
  H      -3.650380     -4.006296      8.514379
  H      -4.549579     -5.154504      7.546689
  H      -2.087436     -5.772798      9.275949
  H      -2.920475     -6.983558      8.296648
  H      -3.545207     -4.441127     11.007141
  H      -5.261805     -4.709698     12.755474
  H      -6.969044     -8.851599     13.110159
  H      -8.745064     -9.081543     14.817535
  H      -9.902935     -7.058541     15.705699
  H      -9.274115     -4.803613     14.842866
  H      -7.519395     -4.579109     13.111655
  H      -6.574316     -8.369319     10.903567
  H      -4.843719     -8.104322      9.162086
  N      -3.337214     -2.423755      4.353636
  N      -3.302719     -1.266948      4.832239
  H      -2.667830     -0.646389      4.299935
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232515208922
  N      -2.178416     -4.140839      2.315613
  C      -2.160050     -5.326867      1.466190
  C      -2.641145     -6.525772      2.272613
  N      -3.882778     -6.178296      3.000939
  C      -5.070848     -6.102458      2.119777
  C      -6.105698     -5.159017      2.715366
  N      -5.454144     -3.937671      3.189143
  Mo     -3.556512     -4.102435      3.762277
  N      -3.141902     -5.119502      5.413126
  C      -3.165265     -6.577371      5.326660
  C      -4.106617     -7.007850      4.207855
  H      -3.537372     -7.028464      6.263368
  H      -2.151188     -6.995941      5.165636
  H      -5.142171     -6.829863      4.529918
  H      -3.997875     -8.082539      3.971573
  H      -6.854924     -4.940107      1.934302
  H      -6.660056     -5.668867      3.529074
  H      -4.732619     -5.702099      1.154258
  H      -5.495420     -7.107892      1.943526
  H      -1.140981     -5.553759      1.104833
  H      -2.784205     -5.198862      0.557365
  H      -1.883177     -6.774107      3.028203
  H      -2.795038     -7.412636      1.630994
  C      -0.337184     -3.086424      0.966399
  C      -1.656461     -2.900988      1.719912
  C      -2.731546     -2.209449      0.860875
  C      -2.443442     -0.731219      0.547227
  C      -3.710428     -0.005275      0.179187
  C      -4.636078      0.336737      1.177421
  C      -5.852644      0.930051      0.857170
  C      -6.195709      1.205891     -0.478617
  C      -7.500942      1.812525     -0.818874
  C      -7.624603      2.725514     -1.881288
  C      -8.858584      3.290852     -2.201373
  C      -9.998544      2.956830     -1.465875
  C      -9.891491      2.051183     -0.407421
  C      -8.657476      1.485832     -0.088106
  C      -5.262842      0.875723     -1.475555
  C      -4.043877      0.280699     -1.150277
  C      -7.223940     -2.360599      2.383923
  C      -6.369047     -2.846796      3.559904
  C      -7.256713     -3.223273      4.764122
  C      -6.444790     -3.603312      6.011140
  C      -7.172549     -4.490232      6.983648
  C      -7.603054     -5.768789      6.593774
  C      -8.271682     -6.611497      7.475000
  C      -8.537572     -6.215229      8.798070
  C      -9.253405     -7.110889      9.730994
  C      -9.121291     -8.508327      9.638182
  C      -9.798123     -9.355161     10.514784
  C     -10.622908     -8.824421     11.509293
  C     -10.761692     -7.439565     11.617133
  C     -10.085940     -6.594310     10.739173
  C      -8.095422     -4.942265      9.194565
  C      -7.429666     -4.099915      8.304208
  C      -1.160281     -4.830950      6.888557
  C      -2.652941     -4.548768      6.676695
  C      -3.535195     -4.914161      7.903153
  C      -3.064329     -6.037660      8.844844
  C      -4.067558     -6.250193      9.949650
  C      -4.212381     -5.305098     10.976668
  C      -5.187298     -5.451178     11.959318
  C      -6.056987     -6.556392     11.959728
  C      -7.109882     -6.696839     12.988380
  C      -7.481191     -7.959764     13.480833
  C      -8.476679     -8.088237     14.448198
  C      -9.125152     -6.955996     14.947162
  C      -8.769020     -5.693454     14.466402
  C      -7.774048     -5.566285     13.498063
  C      -5.898233     -7.512576     10.944202
  C      -4.926911     -7.356162      9.956561
  H       0.403948     -3.605832      1.591310
  H       0.078373     -2.106186      0.693358
  H      -0.472499     -3.658884      0.036642
  H      -1.457822     -2.228862      2.571048
  H      -3.673592     -2.263911      1.428403
  H      -2.897970     -2.765850     -0.077208
  H      -1.700245     -0.634628     -0.258556
  H      -2.005528     -0.264744      1.447177
  H      -4.398448      0.127060      2.224299
  H      -6.544671      1.202387      1.656126
  H      -6.735797      3.012309     -2.446247
  H      -8.928859      4.004163     -3.024750
  H     -10.964042      3.399595     -1.715855
  H     -10.777075      1.776287      0.168448
  H      -8.589006      0.759741      0.724327
  H      -5.508691      1.061199     -2.522891
  H      -3.341855      0.019182     -1.946135
  H      -7.986595     -3.097787      2.091465
  H      -6.594437     -2.138656      1.510735
  H      -7.751007     -1.436707      2.664181
  H      -5.721724     -2.012319      3.868685
  H      -7.914418     -4.059895      4.476223
  H      -7.925991     -2.377954      4.991916
  H      -6.093214     -2.693422      6.521001
  H      -5.533361     -4.130794      5.671151
  H      -7.419244     -6.107612      5.570688
  H      -8.616054     -7.586388      7.124867
  H      -8.457436     -8.935095      8.884300
  H      -9.671085    -10.435850     10.428152
  H     -11.147335     -9.485360     12.200981
  H     -11.397647     -7.012634     12.393964
  H     -10.217311     -5.514646     10.824496
  H      -8.249286     -4.617013     10.224888
  H      -7.087383     -3.118982      8.642473
  H      -0.592514     -4.479809      6.015081
  H      -0.787330     -4.301586      7.778246
  H      -0.952552     -5.902041      7.026648
  H      -2.754853     -3.463578      6.544833
  H      -3.649624     -4.004474      8.514670
  H      -4.548794     -5.152976      7.547359
  H      -2.087143     -5.770764      9.277569
  H      -2.919498     -6.981703      8.297774
  H      -3.545274     -4.439579     11.008120
  H      -5.262710     -4.708078     12.755639
  H      -6.969632     -8.849837     13.110106
  H      -8.746163     -9.079778     14.816901
  H      -9.905068     -7.056894     15.703925
  H      -9.276477     -4.802113     14.840772
  H      -7.520895     -4.577610     13.110289
  H      -6.574294     -8.367873     10.903447
  H      -4.843341     -8.102581      9.162282
  N      -3.336681     -2.424528      4.352418
  N      -3.301519     -1.267338      4.830123
  H      -2.671981     -0.645696      4.292686
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232516649742
  N      -2.178413     -4.141964      2.314666
  C      -2.158795     -5.328564      1.466029
  C      -2.638971     -6.527325      2.273268
  N      -3.880677     -6.180160      3.001641
  C      -5.068903     -6.105992      2.120505
  C      -6.104309     -5.162885      2.715666
  N      -5.453462     -3.940658      3.188208
  Mo     -3.555818     -4.103830      3.761758
  N      -3.140350     -5.119456      5.413410
  C      -3.162602     -6.577337      5.327672
  C      -4.103761     -7.009071      4.209131
  H      -3.534491     -7.028519      6.264434
  H      -2.148297     -6.995366      5.166654
  H      -5.139395     -6.831486      4.531184
  H      -3.994436     -8.083896      3.973703
  H      -6.854013     -4.945258      1.934698
  H      -6.657943     -5.672497      3.530003
  H      -4.731122     -5.705897      1.154723
  H      -5.492538     -7.111930      1.944943
  H      -1.139424     -5.554678      1.105058
  H      -2.782895     -5.201804      0.557003
  H      -1.880648     -6.775236      3.028621
  H      -2.792727     -7.414454      1.631955
  C      -0.337651     -3.087135      0.965014
  C      -1.657045     -2.902160      1.718556
  C      -2.732498     -2.211223      0.859442
  C      -2.444617     -0.733129      0.545238
  C      -3.711792     -0.006745      0.178567
  C      -4.637448      0.333420      1.177442
  C      -5.853770      0.927869      0.858296
  C      -6.196663      1.206765     -0.476924
  C      -7.501470      1.815124     -0.815743
  C      -7.624539      2.730375     -1.876294
  C      -8.857980      3.297817     -2.194826
  C      -9.998027      2.963604     -1.459584
  C      -9.891603      2.055551     -0.403076
  C      -8.658145      1.488123     -0.085325
  C      -5.263868      0.878251     -1.474475
  C      -4.045138      0.282094     -1.150308
  C      -7.222972     -2.364559      2.380615
  C      -6.369143     -2.850000      3.557684
  C      -7.257647     -3.226236      4.761327
  C      -6.445856     -3.606551      6.008275
  C      -7.173562     -4.492869      6.981360
  C      -7.603614     -5.771805      6.592475
  C      -8.272204     -6.613979      7.474362
  C      -8.538336     -6.216709      8.796999
  C      -9.253939     -7.111911      9.730652
  C      -9.121528     -8.509337      9.638807
  C      -9.798179     -9.355640     10.516149
  C     -10.622909     -8.824425     11.510409
  C     -10.761884     -7.439513     11.617362
  C     -10.086390     -6.594806     10.738661
  C      -8.096666     -4.943310      9.192516
  C      -7.430984     -4.101529      8.301531
  C      -1.160056     -4.827990      6.889962
  C      -2.652734     -4.547247      6.676700
  C      -3.535514     -4.912172      7.902976
  C      -3.064319     -6.034834      8.845584
  C      -4.067800     -6.247560      9.950036
  C      -4.212862     -5.302450     10.977075
  C      -5.187994     -5.448669     11.959464
  C      -6.057492     -6.554045     11.959649
  C      -7.110586     -6.694666     12.988113
  C      -7.481703     -7.957562     13.480765
  C      -8.477328     -8.086021     14.447916
  C      -9.126281     -6.953876     14.946502
  C      -8.770343     -5.691412     14.465503
  C      -7.775152     -5.564211     13.497371
  C      -5.898415     -7.510224     10.944202
  C      -4.926988     -7.353581      9.956732
  H       0.403663     -3.606346      1.589869
  H       0.077465     -2.106661      0.692102
  H      -0.472668     -3.659625      0.035217
  H      -1.458539     -2.229528      2.569324
  H      -3.674249     -2.265884      1.427406
  H      -2.899083     -2.768047     -0.078336
  H      -1.702459     -0.636809     -0.261530
  H      -2.005428     -0.266488      1.444471
  H      -4.400028      0.121652      2.223958
  H      -6.545605      1.198780      1.657902
  H      -6.735663      3.017377     -2.441028
  H      -8.927799      4.012895     -3.016727
  H     -10.963060      3.408106     -1.708286
  H     -10.777305      1.780425      0.172492
  H      -8.590285      0.760253      0.725585
  H      -5.509447      1.065956     -2.521487
  H      -3.343142      0.022022     -1.946669
  H      -7.984799     -3.102311      2.087446
  H      -6.592601     -2.142524      1.508083
  H      -7.750809     -1.440826      2.659911
  H      -5.722313     -2.015201      3.866658
  H      -7.915539     -4.062633      4.473176
  H      -7.926730     -2.380711      4.988842
  H      -6.093480     -2.696740      6.517733
  H      -5.534991     -4.134461      5.667606
  H      -7.419848     -6.111447      5.569651
  H      -8.616111     -7.589269      7.124964
  H      -8.457642     -8.936604      8.885230
  H      -9.670819    -10.436337     10.430149
  H     -11.147185     -9.485014     12.202565
  H     -11.397620     -7.011943     12.394035
  H     -10.218080     -5.515139     10.823404
  H      -8.250813     -4.617182     10.222496
  H      -7.088898     -3.120316      8.639119
  H      -0.591988     -4.476536      6.016807
  H      -0.788418     -4.298077      7.779848
  H      -0.951227     -5.898833      7.028374
  H      -2.755393     -3.462258      6.543756
  H      -3.650431     -4.002134      8.513901
  H      -4.548858     -5.151824      7.547101
  H      -2.087478     -5.767148      9.278544
  H      -2.918774     -6.978992      8.298879
  H      -3.545780     -4.436916     11.008729
  H      -5.263649     -4.705607     12.755799
  H      -6.969956     -8.847588     13.110256
  H      -8.746606     -9.077544     14.816817
  H      -9.906370     -7.054841     15.703068
  H      -9.278167     -4.800126     14.839486
  H      -7.522138     -4.575581     13.109430
  H      -6.574168     -8.365757     10.903594
  H      -4.843168     -8.099917      9.162390
  N      -3.336404     -2.425416      4.350673
  N      -3.300264     -1.267977      4.827658
  H      -2.671009     -0.646933      4.289183
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232518202472
  N      -2.178521     -4.142028      2.313389
  C      -2.157921     -5.328834      1.465102
  C      -2.636704     -6.527825      2.272800
  N      -3.878041     -6.181137      3.002036
  C      -5.066849     -6.108148      2.121533
  C      -6.102395     -5.165441      2.717023
  N      -5.452024     -3.942734      3.188847
  Mo     -3.554106     -4.104842      3.761950
  N      -3.137061     -5.120136      5.413542
  C      -3.158354     -6.577886      5.327700
  C      -4.099943     -7.010161      4.209703
  H      -3.529436     -7.029684      6.264515
  H      -2.143958     -6.995421      5.165760
  H      -5.135503     -6.832910      4.532256
  H      -3.990299     -8.084954      3.974331
  H      -6.852717     -4.948434      1.936496
  H      -6.655198     -5.675228      3.531825
  H      -4.729934     -5.708201      1.155398
  H      -5.489803     -7.114484      1.946719
  H      -1.138343     -5.553845      1.104079
  H      -2.782441     -5.202969      0.556253
  H      -1.877717     -6.775656      3.027488
  H      -2.790805     -7.414988      1.631626
  C      -0.338561     -3.086573      0.963010
  C      -1.657736     -2.902115      1.717053
  C      -2.733870     -2.211442      0.858589
  C      -2.446291     -0.733402      0.543998
  C      -3.713639     -0.006908      0.178027
  C      -4.639423      0.332066      1.177181
  C      -5.855611      0.927113      0.858580
  C      -6.198277      1.207838     -0.476330
  C      -7.502863      1.817107     -0.814417
  C      -7.625582      2.733580     -1.873936
  C      -8.858738      3.302145     -2.191665
  C      -9.998855      2.967767     -1.456638
  C      -9.892806      2.058378     -0.401204
  C      -8.659646      1.489873     -0.084250
  C      -5.265394      0.880410     -1.474145
  C      -4.046794      0.283654     -1.150523
  C      -7.222249     -2.367536      2.380929
  C      -6.368416     -2.852531      3.558203
  C      -7.256937     -3.229100      4.761708
  C      -6.444667     -3.610301      6.008050
  C      -7.172783     -4.495785      6.981619
  C      -7.601812     -5.775286      6.593617
  C      -8.271247     -6.616675      7.475631
  C      -8.539119     -6.217999      8.797458
  C      -9.255781     -7.112296      9.731267
  C      -9.123442     -8.509778      9.640892
  C      -9.801412     -9.355165     10.518194
  C     -10.627137     -8.822957     11.511008
  C     -10.765865     -7.437877     11.616647
  C     -10.089267     -6.594127     10.737911
  C      -8.098333     -4.944035      9.192120
  C      -7.431835     -4.103011      8.301018
  C      -1.158110     -4.827202      6.891513
  C      -2.650669     -4.547325      6.676923
  C      -3.534308     -4.912409      7.902602
  C      -3.063125     -6.034523      8.845959
  C      -4.066905     -6.246989      9.950068
  C      -4.211977     -5.301880     10.977136
  C      -5.187602     -5.447817     11.959035
  C      -6.057562     -6.552789     11.958660
  C      -7.111231     -6.693035     12.986624
  C      -7.483762     -7.955722     13.478723
  C      -8.479777     -8.083456     14.445504
  C      -9.127798     -6.950922     14.944380
  C      -8.770499     -5.688665     14.463838
  C      -7.774925     -5.562139     13.496035
  C      -5.898419     -7.508959     10.943247
  C      -4.926483     -7.352611      9.956259
  H       0.402799     -3.606338      1.587360
  H       0.076399     -2.105848      0.690809
  H      -0.473747     -3.658422      0.032830
  H      -1.458867     -2.229522      2.567776
  H      -3.675132     -2.266412      1.427338
  H      -2.900997     -2.768421     -0.078994
  H      -1.704813     -0.637306     -0.263418
  H      -2.006387     -0.266507      1.442746
  H      -4.402213      0.119077      2.223502
  H      -6.547367      1.197066      1.658580
  H      -6.736715      3.020785     -2.438558
  H      -8.928285      4.018196     -3.012747
  H     -10.963609      3.413241     -1.704689
  H     -10.778578      1.783020      0.174151
  H      -8.592205      0.761037      0.725836
  H      -5.510607      1.069385     -2.521025
  H      -3.344752      0.024539     -1.947161
  H      -7.983170     -3.106052      2.087324
  H      -6.591866     -2.144601      1.508633
  H      -7.751092     -1.444373      2.660210
  H      -5.721859     -2.017502      3.867139
  H      -7.915319     -4.065043      4.473408
  H      -7.925449     -2.383250      4.989757
  H      -6.090594     -2.701000      6.517202
  H      -5.535018     -4.139333      5.666065
  H      -7.416844     -6.115879      5.571312
  H      -8.614269     -7.592534      7.127031
  H      -8.458634     -8.937688      8.888517
  H      -9.674275    -10.435970     10.433205
  H     -11.152356     -9.482842     12.203132
  H     -11.402285     -7.009431     12.392277
  H     -10.220967     -5.514379     10.821463
  H      -8.253969     -4.616891     10.221538
  H      -7.090479     -3.121350      8.638014
  H      -0.589426     -4.474826      6.019154
  H      -0.787925     -4.297554      7.782132
  H      -0.948444     -5.897956      7.029455
  H      -2.753789     -3.462438      6.543541
  H      -3.649970     -4.002291      8.513230
  H      -4.547158     -5.152999      7.546128
  H      -2.086469     -5.766350      9.279018
  H      -2.917130     -6.978849      8.299675
  H      -3.544559     -4.436645     11.009110
  H      -5.263226     -4.704834     12.755435
  H      -6.972833     -8.846147     13.108083
  H      -8.750103     -9.074846     14.814015
  H      -9.908179     -7.051399     15.700689
  H      -9.277610     -4.796994     14.837879
  H      -7.520963     -4.573619     13.108453
  H      -6.574466     -8.364216     10.902344
  H      -4.842618     -8.098851      9.161834
  N      -3.335020     -2.426164      4.350171
  N      -3.297730     -1.268621      4.826700
  H      -2.673030     -0.646447      4.284201
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232519633585
  N      -2.178581     -4.141884      2.312399
  C      -2.157134     -5.328700      1.464212
  C      -2.635004     -6.528019      2.271897
  N      -3.876126     -6.181676      3.001708
  C      -5.065349     -6.109613      2.121550
  C      -6.101096     -5.167057      2.716976
  N      -5.451244     -3.944025      3.188366
  Mo     -3.553230     -4.105419      3.761613
  N      -3.135234     -5.120550      5.413157
  C      -3.155708     -6.578148      5.327175
  C      -4.097347     -7.010888      4.209407
  H      -3.526259     -7.030384      6.264024
  H      -2.141171     -6.995267      5.164778
  H      -5.132939     -6.833981      4.532113
  H      -3.987258     -8.085595      3.973899
  H      -6.851660     -4.950500      1.936537
  H      -6.653538     -5.676917      3.532031
  H      -4.728969     -5.710137      1.155036
  H      -5.487887     -7.116260      1.947593
  H      -1.137325     -5.552818      1.103268
  H      -2.781903     -5.203304      0.555461
  H      -1.875683     -6.775894      3.026246
  H      -2.789392     -7.415159      1.630775
  C      -0.338282     -3.086181      0.962397
  C      -1.657447     -2.901914      1.716372
  C      -2.733672     -2.211083      0.858206
  C      -2.446491     -0.732811      0.544225
  C      -3.714077     -0.006423      0.178803
  C      -4.640023      0.331328      1.178223
  C      -5.856411      0.926233      0.860114
  C      -6.199092      1.208092     -0.474549
  C      -7.503866      1.817264     -0.812142
  C      -7.626768      2.734850     -1.870660
  C      -8.860096      3.303368     -2.187885
  C     -10.000174      2.967764     -1.453369
  C      -9.893947      2.057196     -0.398949
  C      -8.660611      1.488789     -0.082474
  C      -5.266050      0.881940     -1.472607
  C      -4.047253      0.285256     -1.149482
  C      -7.222022     -2.369488      2.380043
  C      -6.368215     -2.854074      3.557475
  C      -7.256856     -3.230788      4.760900
  C      -6.444358     -3.612926      6.006778
  C      -7.173008     -4.497661      6.980671
  C      -7.602400     -5.777166      6.593097
  C      -8.272317     -6.617881      7.475329
  C      -8.540298     -6.218537      8.796963
  C      -9.257581     -7.112004      9.731105
  C      -9.125888     -8.509584      9.641480
  C      -9.804621     -9.354217     10.518930
  C     -10.630356     -8.821087     11.511195
  C     -10.768365     -7.435836     11.616164
  C     -10.091148     -6.592878     10.737233
  C      -8.099038     -4.944588      9.191150
  C      -7.432042     -4.104207      8.299842
  C      -1.157163     -4.826488      6.892076
  C      -2.649695     -4.547423      6.676694
  C      -3.533862     -4.912905      7.901863
  C      -3.062782     -6.034717      8.845676
  C      -4.066601     -6.246617      9.949786
  C      -4.211453     -5.301409     10.976767
  C      -5.187192     -5.446978     11.958587
  C      -6.057567     -6.551559     11.958133
  C      -7.111256     -6.691482     12.986120
  C      -7.484572     -7.954008     13.478043
  C      -8.480565     -8.081193     14.444930
  C      -9.127706     -6.948354     14.944190
  C      -8.769652     -5.686211     14.463760
  C      -7.774187     -5.560219     13.495815
  C      -5.898790     -7.507764     10.942682
  C      -4.926637     -7.351854      9.955821
  H       0.402704     -3.606679      1.586611
  H       0.076947     -2.105323      0.691057
  H      -0.473437     -3.657321      0.031742
  H      -1.458426     -2.229750      2.567422
  H      -3.674933     -2.266658      1.426876
  H      -2.900537     -2.767707     -0.079654
  H      -1.705266     -0.636265     -0.263368
  H      -2.006522     -0.266174      1.443071
  H      -4.402739      0.117554      2.224368
  H      -6.548213      1.195142      1.660419
  H      -6.738016      3.023064     -2.434944
  H      -8.929773      4.020332     -3.008165
  H     -10.965013      3.413254     -1.701065
  H     -10.779655      1.780780      0.176000
  H      -8.593094      0.759083      0.726833
  H      -5.511144      1.071784     -2.519362
  H      -3.345176      0.027133     -1.946399
  H      -7.981965     -3.108808      2.085936
  H      -6.591604     -2.145443      1.508062
  H      -7.752074     -1.447067      2.659416
  H      -5.721769     -2.018917      3.866310
  H      -7.915850     -4.066152      4.472449
  H      -7.924567     -2.384433      4.989352
  H      -6.088463     -2.704255      6.515735
  H      -5.536014     -4.143270      5.663637
  H      -7.417205     -6.118151      5.570963
  H      -8.615604     -7.593832      7.127305
  H      -8.460899     -8.937860      8.889476
  H      -9.678256    -10.435167     10.434473
  H     -11.156060     -9.480314     12.203527
  H     -11.404804     -7.006801     12.391449
  H     -10.222342     -5.513006     10.820011
  H      -8.254795     -4.617179     10.220464
  H      -7.090350     -3.122575      8.636532
  H      -0.588035     -4.473097      6.020456
  H      -0.788091     -4.297249      7.783379
  H      -0.946814     -5.897154      7.029458
  H      -2.753394     -3.462627      6.543197
  H      -3.650130     -4.002836      8.512376
  H      -4.546311     -5.154153      7.544734
  H      -2.086099     -5.766251      9.278544
  H      -2.916625     -6.979257      8.299846
  H      -3.543752     -4.436422     11.008675
  H      -5.262523     -4.703998     12.755007
  H      -6.974273     -8.844748     13.107244
  H      -8.751506     -9.072482     14.813316
  H      -9.907991     -7.048428     15.700644
  H      -9.276102     -4.794225     14.837975
  H      -7.519791     -4.571768     13.108307
  H      -6.575345     -8.362614     10.901571
  H      -4.843006     -8.098094      9.161378
  N      -3.334329     -2.426693      4.349860
  N      -3.296065     -1.269325      4.826596
  H      -2.672204     -0.646908      4.283448
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232521011681
  N      -2.178602     -4.141333      2.311252
  C      -2.156474     -5.327881      1.462826
  C      -2.632936     -6.527827      2.270331
  N      -3.873774     -6.182315      3.001029
  C      -5.063623     -6.111231      2.121542
  C      -6.099649     -5.169051      2.717090
  N      -5.450510     -3.945618      3.188108
  Mo     -3.552267     -4.106054      3.761184
  N      -3.132811     -5.121142      5.412376
  C      -3.151893     -6.578631      5.325938
  C      -4.093829     -7.011929      4.208706
  H      -3.521210     -7.031534      6.262963
  H      -2.137064     -6.994774      5.162682
  H      -5.129378     -6.835687      4.531945
  H      -3.983077     -8.086464      3.972768
  H      -6.850529     -4.953016      1.936797
  H      -6.651624     -5.679126      3.532384
  H      -4.728045     -5.712249      1.154549
  H      -5.485722     -7.118227      1.948547
  H      -1.136595     -5.550924      1.101430
  H      -2.781859     -5.202746      0.554448
  H      -1.873087     -6.775407      3.024256
  H      -2.787321     -7.414955      1.629230
  C      -0.338007     -3.084955      0.961967
  C      -1.657192     -2.901104      1.715833
  C      -2.733442     -2.210010      0.857994
  C      -2.446749     -0.731368      0.545086
  C      -3.714504     -0.005154      0.179957
  C      -4.640761      0.331398      1.179492
  C      -5.857356      0.926015      0.861700
  C      -6.199860      1.208842     -0.472785
  C      -7.504852      1.817637     -0.810228
  C      -7.627815      2.736431     -1.867678
  C      -8.861405      3.304428     -2.184814
  C     -10.001640      2.967061     -1.451322
  C      -9.895331      2.055321     -0.397933
  C      -8.661714      1.487474     -0.081508
  C      -5.266514      0.883969     -1.470941
  C      -4.047521      0.287485     -1.148133
  C      -7.222405     -2.372084      2.380013
  C      -6.368184     -2.856167      3.557303
  C      -7.256617     -3.233400      4.760785
  C      -6.443717     -3.616551      6.006090
  C      -7.173025     -4.500256      6.980422
  C      -7.603089     -5.779769      6.593498
  C      -8.273844     -6.619418      7.475982
  C      -8.542083     -6.219025      8.797314
  C      -9.260400     -7.111211      9.731810
  C      -9.129582     -8.508972      9.643449
  C      -9.809439     -9.352468     10.521066
  C     -10.635479     -8.817924     11.512308
  C     -10.772620     -7.432468     11.616050
  C     -10.094319     -6.590655     10.736930
  C      -8.100015     -4.945133      9.190824
  C      -7.432164     -4.105764      8.299255
  C      -1.155437     -4.826282      6.892149
  C      -2.648013     -4.547938      6.676196
  C      -3.532600     -4.914028      7.900834
  C      -3.061811     -6.035735      8.844925
  C      -4.065804     -6.246871      9.949014
  C      -4.210492     -5.301479     10.975773
  C      -5.186430     -5.446477     11.957478
  C      -6.057364     -6.550566     11.957013
  C      -7.111117     -6.689922     12.984983
  C      -7.485431     -7.952261     13.476629
  C      -8.481398     -8.078826     14.443684
  C      -9.127348     -6.945565     14.943462
  C      -8.768333     -5.683535     14.463273
  C      -7.773036     -5.558182     13.495114
  C      -5.898953     -7.506901     10.941590
  C      -4.926440     -7.351679      9.954950
  H       0.402676     -3.606102      1.586012
  H       0.077440     -2.103942      0.691570
  H      -0.473073     -3.655248      0.030778
  H      -1.458210     -2.229583      2.567408
  H      -3.674891     -2.266316      1.426264
  H      -2.899745     -2.766012     -0.080349
  H      -1.705402     -0.634019     -0.262295
  H      -2.007153     -0.265244      1.444384
  H      -4.403477      0.116908      2.225477
  H      -6.549425      1.193890      1.662116
  H      -6.739021      3.026026     -2.431203
  H      -8.931105      4.022367     -3.004246
  H     -10.966663      3.412138     -1.699034
  H     -10.781088      1.777485      0.176265
  H      -8.594121      0.756876      0.726995
  H      -5.511446      1.074622     -2.517580
  H      -3.345285      0.030324     -1.945212
  H      -7.981125     -3.112429      2.085326
  H      -6.592195     -2.146377      1.508311
  H      -7.754123     -1.450778      2.659905
  H      -5.722052     -2.020759      3.866089
  H      -7.916007     -4.068363      4.472158
  H      -7.923727     -2.386748      4.989912
  H      -6.085899     -2.708508      6.514774
  H      -5.536737     -4.148372      5.661765
  H      -7.417372     -6.121408      5.571681
  H      -8.617731     -7.595407      7.128668
  H      -8.464305     -8.937957      8.892118
  H      -9.684017    -10.433615     10.437643
  H     -11.162015     -9.476165     12.204909
  H     -11.409439     -7.002621     12.390566
  H     -10.224762     -5.510599     10.818476
  H      -8.255905     -4.617244     10.219973
  H      -7.089977     -3.124126      8.635427
  H      -0.585876     -4.471929      6.021249
  H      -0.787236     -4.297481      7.784066
  H      -0.944608     -5.896896      7.029025
  H      -2.752313     -3.463195      6.542842
  H      -3.649550     -4.004105      8.511382
  H      -4.544683     -5.155667      7.542897
  H      -2.085085     -5.767149      9.277694
  H      -2.915596     -6.980524      8.299583
  H      -3.542448     -4.436770     11.007571
  H      -5.261472     -4.703397     12.753819
  H      -6.975892     -8.843376     13.105613
  H      -8.753174     -9.069994     14.811809
  H      -9.907497     -7.045128     15.700120
  H      -9.273869     -4.791164     14.837850
  H      -7.518018     -4.569804     13.107783
  H      -6.576136     -8.361248     10.900166
  H      -4.843017     -8.098060      9.160638
  N      -3.334075     -2.427317      4.349697
  N      -3.295410     -1.270224      4.827012
  H      -2.672924     -0.647048      4.283196
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232156932582
  N      -2.151930     -4.157252      2.277905
  C      -2.144838     -5.351558      1.437262
  C      -2.602694     -6.546759      2.263237
  N      -3.832150     -6.202132      3.014437
  C      -5.038012     -6.142192      2.155855
  C      -6.069695     -5.202082      2.762834
  N      -5.419623     -3.972363      3.223373
  Mo     -3.505361     -4.109182      3.751470
  N      -3.059151     -5.110746      5.404323
  C      -3.070012     -6.571773      5.333198
  C      -4.023720     -7.024546      4.232726
  H      -3.425111     -7.015210      6.279788
  H      -2.053965     -6.981331      5.163525
  H      -5.055753     -6.857652      4.571631
  H      -3.905528     -8.100065      4.004872
  H      -6.832240     -4.992209      1.992440
  H      -6.608062     -5.711601      3.587016
  H      -4.720785     -5.744864      1.181977
  H      -5.458117     -7.151732      1.992688
  H      -1.132535     -5.577111      1.056776
  H      -2.787154     -5.234340      0.539822
  H      -1.827371     -6.782879      3.004987
  H      -2.761672     -7.439769      1.631324
  C      -0.343246     -3.112068      0.878583
  C      -1.645504     -2.920548      1.660484
  C      -2.738468     -2.232785      0.820725
  C      -2.452753     -0.757389      0.491695
  C      -3.725931     -0.026501      0.156316
  C      -4.618552      0.329755      1.179443
  C      -5.838760      0.932244      0.891587
  C      -6.218913      1.203298     -0.435240
  C      -7.527108      1.822225     -0.740077
  C      -7.672832      2.729654     -1.804533
  C      -8.909320      3.307660     -2.090373
  C     -10.030011      2.992454     -1.317639
  C      -9.900954      2.092727     -0.256682
  C      -8.664466      1.514520      0.028303
  C      -5.319334      0.857610     -1.457498
  C      -4.096627      0.253614     -1.164703
  C      -7.178980     -2.397764      2.401269
  C      -6.340940     -2.883336      3.589895
  C      -7.254424     -3.256007      4.778738
  C      -6.483246     -3.609302      6.059663
  C      -7.230543     -4.497554      7.016199
  C      -7.637757     -5.782445      6.621753
  C      -8.310238     -6.632848      7.493174
  C      -8.602967     -6.238442      8.810963
  C      -9.318113     -7.144767      9.734401
  C      -9.163843     -8.540289      9.643724
  C      -9.839134     -9.397107     10.512070
  C     -10.685003     -8.878822     11.495780
  C     -10.846350     -7.496268     11.601073
  C     -10.171319     -6.640863     10.731680
  C      -8.184793     -4.958922      9.212627
  C      -7.514999     -4.109096      8.332099
  C      -1.091130     -4.804671      6.896479
  C      -2.581947     -4.526200      6.666625
  C      -3.478552     -4.879801      7.886010
  C      -3.025892     -6.002055      8.837784
  C      -4.046813     -6.207390      9.927966
  C      -4.201353     -5.259085     10.950848
  C      -5.192059     -5.397059     11.918845
  C      -6.068639     -6.497110     11.908210
  C      -7.137921     -6.629096     12.920965
  C      -7.521940     -7.888834     13.411731
  C      -8.532218     -8.010438     14.364371
  C      -9.184026     -6.873947     14.849083
  C      -8.815414     -5.614775     14.369899
  C      -7.804724     -5.494458     13.416859
  C      -5.900705     -7.455990     10.896831
  C      -4.913375     -7.307776      9.924042
  H       0.413382     -3.624235      1.490623
  H       0.064939     -2.134317      0.585946
  H      -0.499439     -3.693902     -0.041929
  H      -1.428424     -2.241071      2.501230
  H      -3.667237     -2.279967      1.410617
  H      -2.928824     -2.794763     -0.109486
  H      -1.731189     -0.667714     -0.334401
  H      -1.987913     -0.288999      1.377109
  H      -4.351563      0.125005      2.220371
  H      -6.504244      1.217048      1.708676
  H      -6.797981      3.001835     -2.397989
  H      -8.996672      4.016274     -2.916084
  H     -10.997689      3.445010     -1.540415
  H     -10.771779      1.833196      0.348296
  H      -8.579099      0.793249      0.843344
  H      -5.595009      1.039469     -2.498085
  H      -3.419936     -0.018342     -1.978946
  H      -7.940708     -3.132591      2.100409
  H      -6.536946     -2.181142      1.535858
  H      -7.705623     -1.470714      2.672270
  H      -5.700570     -2.046615      3.907005
  H      -7.894787     -4.103436      4.482777
  H      -7.941634     -2.417142      4.975453
  H      -6.165348     -2.687900      6.571155
  H      -5.552969     -4.126720      5.765526
  H      -7.430449     -6.122383      5.603419
  H      -8.633043     -7.613724      7.138546
  H      -8.484842     -8.959231      8.898765
  H      -9.693452    -10.475758     10.427346
  H     -11.208999     -9.547987     12.180469
  H     -11.499330     -7.078024     12.368698
  H     -10.320723     -5.563261     10.815684
  H      -8.357097     -4.634053     10.240236
  H      -7.184236     -3.126486      8.677438
  H      -0.515963     -4.464875      6.023121
  H      -0.726117     -4.263149      7.782226
  H      -0.884467     -5.874039      7.050329
  H      -2.683677     -3.442417      6.522887
  H      -3.595654     -3.966175      8.491350
  H      -4.490009     -5.113316      7.520126
  H      -2.054079     -5.739521      9.284738
  H      -2.878986     -6.948292      8.294893
  H      -3.529226     -4.397700     10.991389
  H      -5.274971     -4.651887     12.712566
  H      -7.008391     -8.781831     13.051631
  H      -8.811135     -8.999517     14.732220
  H      -9.976093     -6.969368     15.593872
  H      -9.325022     -4.720545     14.733766
  H      -7.540689     -4.508335     13.030237
  H      -6.581402     -8.307143     10.847534
  H      -4.822864     -8.056165      9.132273
  N      -3.290667     -2.423620      4.320461
  N      -3.146573     -1.297671      4.850048
  H      -2.516749     -0.689594      4.297179
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.230804996506
  N      -2.141038     -4.215758      2.210641
  C      -2.150587     -5.431187      1.395293
  C      -2.568425     -6.614008      2.260396
  N      -3.770233     -6.257142      3.052992
  C      -5.005832     -6.230634      2.230977
  C      -6.027094     -5.283478      2.847969
  N      -5.377771     -4.038185      3.275151
  Mo     -3.438313     -4.132168      3.735191
  N      -2.944525     -5.096294      5.400698
  C      -2.940449     -6.560778      5.363592
  C      -3.913822     -7.055915      4.296217
  H      -3.270810     -6.986925      6.326810
  H      -1.923882     -6.963868      5.181226
  H      -4.939464     -6.895682      4.659691
  H      -3.785639     -8.134958      4.091680
  H      -6.813109     -5.093694      2.095689
  H      -6.537445     -5.783395      3.695760
  H      -4.723068     -5.854623      1.238145
  H      -5.420606     -7.247649      2.105997
  H      -1.148850     -5.654500      0.986304
  H      -2.824670     -5.338869      0.518535
  H      -1.763735     -6.836426      2.974842
  H      -2.750298     -7.518667      1.651440
  C      -0.370141     -3.213958      0.726421
  C      -1.640875     -2.995235      1.551506
  C      -2.755999     -2.303651      0.744641
  C      -2.463300     -0.833806      0.395762
  C      -3.737657     -0.075704      0.130709
  C      -4.569736      0.287194      1.201895
  C      -5.786511      0.925076      0.982916
  C      -6.223368      1.228646     -0.319534
  C      -7.523959      1.895110     -0.548374
  C      -7.689718      2.830326     -1.585964
  C      -8.916906      3.459324     -1.796611
  C     -10.008233      3.167082     -0.974160
  C      -9.859646      2.238133      0.059662
  C      -8.632337      1.609974      0.269991
  C      -5.385292      0.874015     -1.389948
  C      -4.166395      0.232354     -1.166423
  C      -7.126000     -2.467276      2.431238
  C      -6.317791     -2.956462      3.638695
  C      -7.274976     -3.337000      4.796611
  C      -6.556757     -3.694414      6.105606
  C      -7.315864     -4.612542      7.024547
  C      -7.690738     -5.895000      6.594000
  C      -8.342763     -6.785947      7.440763
  C      -8.645735     -6.436809      8.768793
  C      -9.332369     -7.387589      9.670520
  C      -9.141862     -8.775512      9.540017
  C      -9.791187     -9.673671     10.387307
  C     -10.644994     -9.205371     11.389319
  C     -10.841274     -7.830265     11.534943
  C     -10.193462     -6.934029     10.686360
  C      -8.259005     -5.159530      9.206081
  C      -7.608113     -4.269640      8.351012
  C      -1.001168     -4.758863      6.923536
  C      -2.483981     -4.479631      6.654022
  C      -3.414399     -4.789393      7.859530
  C      -3.010020     -5.899423      8.847308
  C      -4.059586     -6.054056      9.917211
  C      -4.208783     -5.084036     10.920670
  C      -5.223895     -5.177701     11.868322
  C      -6.131285     -6.251995     11.854846
  C      -7.223435     -6.340754     12.847693
  C      -7.649867     -7.581540     13.351269
  C      -8.680791     -7.660511     14.285700
  C      -9.311949     -6.500313     14.739313
  C      -8.901079     -5.259397     14.246551
  C      -7.869274     -5.181334     13.312010
  C      -5.972018     -7.229775     10.860554
  C      -4.959148     -7.126676      9.908873
  H       0.400792     -3.727723      1.319214
  H       0.038549     -2.244245      0.406541
  H      -0.565400     -3.806583     -0.180399
  H      -1.384024     -2.305219      2.372831
  H      -3.661194     -2.335983      1.370524
  H      -2.988424     -2.870719     -0.173032
  H      -1.786582     -0.758837     -0.468970
  H      -1.942497     -0.372469      1.253127
  H      -4.256116      0.063678      2.226276
  H      -6.400968      1.215198      1.837359
  H      -6.836679      3.085952     -2.217855
  H      -9.019217      4.189761     -2.601865
  H     -10.967879      3.660505     -1.138002
  H     -10.707979      1.995387      0.702766
  H      -8.533887      0.868074      1.065311
  H      -5.704761      1.080248     -2.413636
  H      -3.537988     -0.042970     -2.017483
  H      -7.870827     -3.207597      2.103002
  H      -6.462299     -2.236652      1.586182
  H      -7.669257     -1.547844      2.693857
  H      -5.688718     -2.118366      3.974238
  H      -7.903653     -4.182611      4.472906
  H      -7.970411     -2.500158      4.967967
  H      -6.260018     -2.778783      6.639157
  H      -5.623641     -4.201120      5.833776
  H      -7.468218     -6.203492      5.568857
  H      -8.632925     -7.767014      7.060787
  H      -8.455226     -9.153908      8.779902
  H      -9.618857    -10.746015     10.270426
  H     -11.147622     -9.906722     12.057739
  H     -11.500318     -7.449986     12.317795
  H     -10.372057     -5.863164     10.800586
  H      -8.434540     -4.871799     10.244039
  H      -7.284479     -3.298178      8.731394
  H      -0.406067     -4.440930      6.056106
  H      -0.654609     -4.199498      7.804909
  H      -0.801288     -5.824520      7.105934
  H      -2.577608     -3.400130      6.477988
  H      -3.525760     -3.860878      8.441915
  H      -4.421855     -5.010255      7.472840
  H      -2.041703     -5.649185      9.309007
  H      -2.874653     -6.860878      8.329264
  H      -3.512178     -4.242704     10.962555
  H      -5.301195     -4.418677     12.649370
  H      -7.153308     -8.493414     13.016119
  H      -8.992373     -8.635741     14.664451
  H     -10.120304     -6.562895     15.469841
  H      -9.393904     -4.346234     14.585098
  H      -7.572599     -4.208935     12.914474
  H      -6.678294     -8.059612     10.808134
  H      -4.874386     -7.888786      9.129581
  N      -3.210381     -2.433699      4.260757
  N      -3.157001     -1.215305      4.544356
  H      -2.549694     -0.691941      3.889325
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.228315185454
  N      -2.136505     -4.174056      2.264207
  C      -2.135179     -5.382812      1.438372
  C      -2.592267     -6.570058      2.277150
  N      -3.812525     -6.199238      3.035781
  C      -5.016641     -6.152131      2.166596
  C      -6.046118     -5.195608      2.757256
  N      -5.396502     -3.961382      3.211264
  Mo     -3.474318     -4.080033      3.755128
  N      -3.062785     -5.069651      5.432945
  C      -3.073949     -6.531881      5.375440
  C      -4.015215     -7.006167      4.266996
  H      -3.445307     -6.969126      6.319810
  H      -2.056510     -6.946850      5.221030
  H      -5.053259     -6.832516      4.592369
  H      -3.894731     -8.085065      4.058847
  H      -6.804730     -4.990188      1.979923
  H      -6.589265     -5.693921      3.586490
  H      -4.691887     -5.771514      1.187452
  H      -5.439007     -7.162965      2.019693
  H      -1.122558     -5.610808      1.058174
  H      -2.784864     -5.273050      0.544823
  H      -1.814275     -6.815458      3.014914
  H      -2.771695     -7.465781      1.654401
  C      -0.319117     -3.166806      0.831425
  C      -1.616587     -2.955226      1.614772
  C      -2.714402     -2.274952      0.774617
  C      -2.429402     -0.800674      0.436077
  C      -3.703799     -0.063672      0.106610
  C      -4.592671      0.289694      1.137125
  C      -5.813557      0.899401      0.857227
  C      -6.197248      1.185395     -0.467400
  C      -7.503119      1.820740     -0.759211
  C      -7.642611      2.747038     -1.809287
  C      -8.874538      3.348047     -2.079784
  C      -9.996818      3.034192     -1.306396
  C      -9.874957      2.111792     -0.261482
  C      -8.642940      1.512769      0.009040
  C      -5.301891      0.842184     -1.496549
  C      -4.079757      0.226395     -1.212247
  C      -7.149098     -2.431962      2.286006
  C      -6.347987     -2.867358      3.520987
  C      -7.307836     -3.200444      4.688459
  C      -6.576661     -3.510145      5.999796
  C      -7.321120     -4.393324      6.967827
  C      -7.713944     -5.686161      6.588216
  C      -8.368183     -6.537042      7.474827
  C      -8.663856     -6.131701      8.789429
  C      -9.366173     -7.034336      9.731345
  C      -9.181439     -8.428792      9.669961
  C      -9.847140     -9.282630     10.553260
  C     -10.709146     -8.761260     11.522455
  C     -10.896982     -7.376676     11.601531
  C     -10.235067     -6.525986     10.717169
  C      -8.259190     -4.843008      9.174561
  C      -7.597086     -3.996677      8.283077
  C      -1.118396     -4.737254      6.950257
  C      -2.606059     -4.477922      6.700056
  C      -3.514092     -4.843067      7.909342
  C      -3.039389     -5.952765      8.871200
  C      -4.054367     -6.199359      9.959593
  C      -4.248087     -5.259249     10.984970
  C      -5.221780     -5.453236     11.965284
  C      -6.037994     -6.602550     11.966375
  C      -7.081858     -6.799938     13.002410
  C      -7.381952     -8.082570     13.509845
  C      -8.368847     -8.258204     14.483912
  C      -9.082319     -7.157841     14.975234
  C      -8.797201     -5.876120     14.478158
  C      -7.808721     -5.700445     13.504547
  C      -5.836887     -7.549114     10.947460
  C      -4.867097     -7.343734      9.960000
  H       0.433280     -3.676844      1.452288
  H       0.092995     -2.193631      0.524817
  H      -0.480552     -3.762651     -0.081713
  H      -1.386808     -2.263659      2.444313
  H      -3.636750     -2.320470      1.374496
  H      -2.913620     -2.844371     -0.150182
  H      -1.713433     -0.717645     -0.397200
  H      -1.958845     -0.327542      1.317239
  H      -4.323222      0.078506      2.177786
  H      -6.471873      1.179019      1.683590
  H      -6.767906      3.020941     -2.404469
  H      -8.956441      4.073004     -2.893259
  H     -10.959306      3.506449     -1.517758
  H     -10.747258      1.850315      0.343063
  H      -8.566436      0.775916      0.812383
  H      -5.576434      1.032641     -2.537744
  H      -3.408765     -0.042704     -2.033707
  H      -7.891918     -3.188808      1.990417
  H      -6.482140     -2.241599      1.432725
  H      -7.692656     -1.499582      2.499958
  H      -5.718777     -2.015844      3.822910
  H      -7.942050     -4.053514      4.398149
  H      -7.992949     -2.349957      4.830055
  H      -6.256627     -2.579323      6.492763
  H      -5.660355     -4.036354      5.720633
  H      -7.508414     -6.033666      5.571420
  H      -8.671915     -7.528919      7.136292
  H      -8.486296     -8.842903      8.935428
  H      -9.682932    -10.362301     10.488034
  H     -11.223077     -9.426802     12.218833
  H     -11.559127     -6.954497     12.361249
  H     -10.407491     -5.448382     10.777914
  H      -8.431827     -4.513797     10.200988
  H      -7.262395     -3.014598      8.624496
  H      -0.536707     -4.386430      6.087170
  H      -0.778658     -4.194167      7.843393
  H      -0.894913     -5.802306      7.104805
  H      -2.723020     -3.396049      6.553901
  H      -3.652017     -3.929787      8.509089
  H      -4.516911     -5.103098      7.532925
  H      -2.076353     -5.656210      9.319933
  H      -2.854132     -6.893543      8.329408
  H      -3.616724     -4.364571     11.019062
  H      -5.332068     -4.716136     12.764101
  H      -6.821361     -8.949032     13.145202
  H      -8.582074     -9.264385     14.865121
  H      -9.856158     -7.297508     15.737017
  H      -9.355087     -5.008041     14.844360
  H      -7.612214     -4.697823     13.105292
  H      -6.478630     -8.435589     10.905489
  H      -4.744845     -8.085453      9.164997
  N      -3.233534     -2.386290      4.291867
  N      -3.358206     -1.213924      4.803012
  H      -2.754391     -0.491223      4.304793
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.230184598381
  N      -2.141225     -4.177885      2.264411
  C      -2.139187     -5.382211      1.433419
  C      -2.592944     -6.572843      2.268651
  N      -3.813620     -6.213931      3.030337
  C      -5.023949     -6.164006      2.174152
  C      -6.051635     -5.216033      2.778032
  N      -5.401902     -3.982207      3.232631
  Mo     -3.479048     -4.100886      3.753957
  N      -3.050206     -5.096198      5.419134
  C      -3.056494     -6.558521      5.356926
  C      -4.003875     -7.027985      4.255929
  H      -3.415868     -6.998619      6.303019
  H      -2.038982     -6.967104      5.193021
  H      -5.038055     -6.860004      4.590407
  H      -3.881278     -8.105190      4.039798
  H      -6.816868     -5.009959      2.009475
  H      -6.585724     -5.720489      3.608183
  H      -4.709971     -5.776578      1.195506
  H      -5.444323     -7.175050      2.024006
  H      -1.128267     -5.608577      1.050176
  H      -2.788283     -5.270388      0.540670
  H      -1.812755     -6.814271      3.003619
  H      -2.766601     -7.467171      1.642663
  C      -0.334414     -3.157312      0.835503
  C      -1.628671     -2.951645      1.625211
  C      -2.727010     -2.263737      0.793033
  C      -2.441191     -0.787502      0.466167
  C      -3.713747     -0.048878      0.145053
  C      -4.596927      0.300411      1.178509
  C      -5.815895      0.912082      0.905948
  C      -6.203299      1.202908     -0.414537
  C      -7.507538      1.838600     -0.700484
  C      -7.650494      2.767149     -1.747203
  C      -8.881591      3.366549     -2.012309
  C      -9.999553      3.049955     -1.236794
  C      -9.873815      2.126563     -0.194851
  C      -8.642618      1.528425      0.070113
  C      -5.313593      0.863690     -1.446829
  C      -4.093066      0.247201     -1.169723
  C      -7.154192     -2.431759      2.350898
  C      -6.340747     -2.890800      3.567449
  C      -7.286718     -3.243328      4.738872
  C      -6.548110     -3.579899      6.041267
  C      -7.297242     -4.477318      6.989205
  C      -7.685871     -5.764245      6.586406
  C      -8.347805     -6.628932      7.451859
  C      -8.651797     -6.245691      8.770007
  C      -9.362601     -7.162228      9.688198
  C      -9.187203     -8.555114      9.601549
  C      -9.862827     -9.419998     10.462999
  C     -10.727792     -8.912297     11.435042
  C     -10.908771     -7.531065     11.537059
  C     -10.235361     -6.668615     10.674506
  C      -8.251645     -4.963492      9.179209
  C      -7.588095     -4.100685      8.306590
  C      -1.091913     -4.775103      6.924591
  C      -2.580569     -4.506382      6.681801
  C      -3.488244     -4.857218      7.893309
  C      -3.032148     -5.961636      8.864516
  C      -4.052936     -6.165022      9.952972
  C      -4.225055     -5.205996     10.963294
  C      -5.205429     -5.355228     11.938935
  C      -6.052227     -6.476433     11.948197
  C      -7.103021     -6.629082     12.976144
  C      -7.441120     -7.892496     13.487456
  C      -8.431461     -8.031321     14.456766
  C      -9.109119     -6.910518     14.939196
  C      -8.786615     -5.647676     14.438417
  C      -7.795626     -5.509470     13.468594
  C      -5.871567     -7.441321     10.945120
  C      -4.894614     -7.282348      9.964654
  H       0.421531     -3.670629      1.447599
  H       0.076543     -2.182899      0.533796
  H      -0.499705     -3.745489     -0.080081
  H      -1.398948     -2.266388      2.458363
  H      -3.648849     -2.311574      1.392725
  H      -2.927633     -2.824457     -0.135788
  H      -1.726308     -0.696982     -0.365254
  H      -1.969958     -0.323249      1.349526
  H      -4.323541      0.084355      2.215497
  H      -6.471592      1.189738      1.732876
  H      -6.778295      3.041909     -2.343166
  H      -8.966368      4.092661     -2.823472
  H     -10.962004      3.520378     -1.443479
  H     -10.742633      1.864015      0.411405
  H      -8.561670      0.790382      0.870942
  H      -5.592980      1.059408     -2.483884
  H      -3.425275     -0.018726     -1.992753
  H      -7.905780     -3.176847      2.050414
  H      -6.495524     -2.230814      1.494616
  H      -7.689831     -1.501409      2.588872
  H      -5.707441     -2.046509      3.878780
  H      -7.923536     -4.091003      4.438463
  H      -7.973036     -2.397485      4.902862
  H      -6.234545     -2.657501      6.552081
  H      -5.623156     -4.099760      5.758902
  H      -7.471003     -6.095181      5.566831
  H      -8.651015     -7.613686      7.093109
  H      -8.491468     -8.961754      8.865326
  H      -9.703813    -10.497197     10.380055
  H     -11.250669     -9.587260     12.114480
  H     -11.576140     -7.119980     12.296497
  H     -10.402199     -5.593053     10.753083
  H      -8.434010     -4.648714     10.207923
  H      -7.267161     -3.119071      8.662882
  H      -0.512433     -4.432476      6.056489
  H      -0.740316     -4.230497      7.812974
  H      -0.877309     -5.841570      7.082063
  H      -2.688855     -3.424157      6.533348
  H      -3.619728     -3.938590      8.486440
  H      -4.491845     -5.108122      7.516860
  H      -2.065817     -5.680136      9.311887
  H      -2.869281     -6.912336      8.335350
  H      -3.571967     -4.330862     10.989464
  H      -5.299014     -4.604203     12.725828
  H      -6.906702     -8.773731     13.130694
  H      -8.673928     -9.022808     14.841173
  H      -9.885183     -7.020253     15.697401
  H      -9.317195     -4.764889     14.798392
  H      -7.568789     -4.521500     13.066208
  H      -6.532278     -8.307721     10.911487
  H      -4.789806     -8.038456      9.182064
  N      -3.256937     -2.412106      4.311689
  N      -3.290566     -1.173062      4.590368
  H      -2.670897     -0.613336      3.958081
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.230790511054
  N      -2.143944     -4.170516      2.265097
  C      -2.153487     -5.362751      1.417005
  C      -2.605603     -6.564152      2.236516
  N      -3.818561     -6.206564      3.009382
  C      -5.029228     -6.136805      2.157321
  C      -6.047219     -5.194942      2.785157
  N      -5.389169     -3.973663      3.258784
  Mo     -3.465295     -4.109539      3.768244
  N      -3.040937     -5.130633      5.415220
  C      -3.065968     -6.591228      5.332592
  C      -4.018386     -7.033526      4.224670
  H      -3.429268     -7.040427      6.272641
  H      -2.054198     -7.010387      5.160884
  H      -5.049777     -6.854680      4.560580
  H      -3.910743     -8.109205      3.994091
  H      -6.817228     -4.970684      2.027423
  H      -6.576439     -5.712766      3.609971
  H      -4.717531     -5.735503      1.184193
  H      -5.455757     -7.142920      1.992813
  H      -1.146619     -5.586607      1.022451
  H      -2.810103     -5.234698      0.532399
  H      -1.823388     -6.821434      2.963030
  H      -2.789047     -7.448017      1.598849
  C      -0.352744     -3.131580      0.831098
  C      -1.640254     -2.936609      1.632732
  C      -2.747812     -2.244800      0.817029
  C      -2.467740     -0.765554      0.498281
  C      -3.740583     -0.030702      0.174668
  C      -4.623200      0.319799      1.206396
  C      -5.843758      0.924883      0.932083
  C      -6.233318      1.207763     -0.388535
  C      -7.540167      1.834732     -0.676427
  C      -7.689131      2.757327     -1.727362
  C      -8.922861      3.347901     -1.994692
  C     -10.037294      3.027970     -1.217295
  C      -9.905575      2.110199     -0.171187
  C      -8.671790      1.521095      0.096099
  C      -5.343737      0.868465     -1.419102
  C      -4.121501      0.258436     -1.140234
  C      -7.164032     -2.415838      2.439000
  C      -6.322874     -2.889689      3.629328
  C      -7.244757     -3.264860      4.813577
  C      -6.479195     -3.637893      6.089778
  C      -7.212336     -4.557431      7.028645
  C      -7.606464     -5.833056      6.599210
  C      -8.271701     -6.712748      7.445248
  C      -8.569443     -6.359027      8.772127
  C      -9.300827     -7.283680      9.664717
  C      -9.162414     -8.676204      9.537929
  C      -9.865318     -9.547002     10.369563
  C     -10.723942     -9.046112     11.349127
  C     -10.871400     -7.665242     11.488774
  C     -10.168704     -6.796832     10.657841
  C      -8.156896     -5.091198      9.210033
  C      -7.496623     -4.209786      8.354732
  C      -1.054607     -4.867118      6.900158
  C      -2.538764     -4.563788      6.674548
  C      -3.450999     -4.899412      7.884887
  C      -3.028829     -6.006136      8.864741
  C      -4.061635     -6.156429      9.946059
  C      -4.209723     -5.178485     10.940610
  C      -5.205271     -5.274915     11.902529
  C      -6.093964     -6.358197     11.910752
  C      -7.160487     -6.457421     12.923313
  C      -7.564226     -7.698292     13.429552
  C      -8.564241     -7.785918     14.390042
  C      -9.183417     -6.635587     14.871455
  C      -8.797569     -5.394730     14.373358
  C      -7.799618     -5.307795     13.409985
  C      -5.936412     -7.341792     10.923956
  C      -4.942944     -7.237363      9.959243
  H       0.408181     -3.649582      1.432402
  H       0.053424     -2.153166      0.535839
  H      -0.524102     -3.711280     -0.088421
  H      -1.405310     -2.258874      2.470477
  H      -3.663626     -2.299835      1.424825
  H      -2.956109     -2.798142     -0.114019
  H      -1.750226     -0.668769     -0.329145
  H      -2.003041     -0.303275      1.384869
  H      -4.347828      0.109664      2.243500
  H      -6.498984      1.203182      1.758128
  H      -6.820115      3.034958     -2.325566
  H      -9.012256      4.069680     -2.809225
  H     -11.001698      3.491786     -1.425975
  H     -10.771430      1.844539      0.436791
  H      -8.586387      0.787395      0.900413
  H      -5.623939      1.058318     -2.456327
  H      -3.454315     -0.008332     -1.962507
  H      -7.923596     -3.156156      2.148851
  H      -6.526703     -2.205049      1.569805
  H      -7.692977     -1.489285      2.700725
  H      -5.683442     -2.049723      3.938499
  H      -7.892289     -4.101761      4.507671
  H      -7.923274     -2.420775      5.012179
  H      -6.147969     -2.732194      6.617034
  H      -5.567100     -4.155889      5.769978
  H      -7.398840     -6.139237      5.571080
  H      -8.586458     -7.684419      7.064115
  H      -8.472841     -9.077252      8.793705
  H      -9.735031    -10.624456     10.256344
  H     -11.270269     -9.726020     12.003426
  H     -11.540702     -7.259995     12.249007
  H     -10.311435     -5.720895     10.762346
  H      -8.338739     -4.798724     10.244807
  H      -7.183635     -3.233075      8.730022
  H      -0.476721     -4.532782      6.028559
  H      -0.682266     -4.335426      7.787409
  H      -0.861660     -5.938234      7.050309
  H      -2.623889     -3.479024      6.535304
  H      -3.567601     -3.977421      8.474714
  H      -4.455525     -5.133959      7.502552
  H      -2.056914     -5.749966      9.313729
  H      -2.895301     -6.966002      8.346456
  H      -3.526591     -4.329512     10.964257
  H      -5.279705     -4.510798     12.677701
  H      -7.071713     -8.603040     13.078212
  H      -8.856743     -8.761184     14.772212
  H      -9.965221     -6.704872     15.624853
  H      -9.283967     -4.488444     14.730667
  H      -7.522893     -4.335194     13.010532
  H      -6.624276     -8.182725     10.893011
  H      -4.857259     -8.006602      9.188330
  N      -3.237898     -2.425586      4.336248
  N      -3.146763     -1.257635      4.723382
  H      -2.534823     -0.712607      4.126517
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.231295299338
  N      -2.143569     -4.157541      2.267495
  C      -2.136756     -5.342844      1.415484
  C      -2.593435     -6.548111      2.226503
  N      -3.817084     -6.202031      2.985271
  C      -5.023762     -6.134094      2.128461
  C      -6.050215     -5.197051      2.748556
  N      -5.397632     -3.974122      3.217114
  Mo     -3.483903     -4.114019      3.752351
  N      -3.069140     -5.136818      5.399162
  C      -3.076375     -6.594105      5.307822
  C      -4.020139     -7.034822      4.194008
  H      -3.438435     -7.052020      6.245406
  H      -2.058925     -7.000719      5.137767
  H      -5.054575     -6.865300      4.523323
  H      -3.902691     -8.107857      3.956746
  H      -6.815371     -4.976897      1.984656
  H      -6.584055     -5.713215      3.572232
  H      -4.708857     -5.731963      1.155991
  H      -5.445801     -7.142108      1.962431
  H      -1.123712     -5.559907      1.032682
  H      -2.782998     -5.213829      0.522943
  H      -1.818517     -6.801162      2.963567
  H      -2.763150     -7.432004      1.585279
  C      -0.338224     -3.099108      0.867908
  C      -1.636954     -2.916727      1.654969
  C      -2.737777     -2.224582      0.829769
  C      -2.464765     -0.741622      0.523785
  C      -3.742204     -0.016332      0.191989
  C      -4.639559      0.321169      1.217228
  C      -5.864908      0.915024      0.933667
  C      -6.245137      1.197286     -0.390632
  C      -7.559231      1.806394     -0.690338
  C      -7.711707      2.727343     -1.741895
  C      -8.953681      3.296703     -2.022548
  C     -10.072680      2.957924     -1.257617
  C      -9.936992      2.043597     -0.209668
  C      -8.695060      1.474855      0.070404
  C      -5.340421      0.872175     -1.414541
  C      -4.112756      0.275336     -1.126189
  C      -7.175623     -2.404618      2.403068
  C      -6.320566     -2.885795      3.582273
  C      -7.210805     -3.262727      4.782592
  C      -6.402726     -3.636651      6.034431
  C      -7.128183     -4.535572      7.001149
  C      -7.546817     -5.813559      6.597128
  C      -8.227487     -6.663832      7.461225
  C      -8.515424     -6.278601      8.782517
  C      -9.267085     -7.172598      9.689431
  C      -9.160771     -8.570721      9.581631
  C      -9.881196     -9.414839     10.425776
  C     -10.729728     -8.880921     11.397574
  C     -10.848134     -7.494369     11.516575
  C     -10.124924     -6.651931     10.674869
  C      -8.076873     -5.009944      9.196318
  C      -7.404458     -4.155969      8.321643
  C      -1.107959     -4.853325      6.907872
  C      -2.594140     -4.567315      6.668287
  C      -3.507250     -4.925062      7.873324
  C      -3.063820     -6.030292      8.848326
  C      -4.090702     -6.203143      9.936468
  C      -4.245849     -5.230146     10.934937
  C      -5.236282     -5.343586     11.904996
  C      -6.114322     -6.440614     11.918915
  C      -7.175560     -6.552622     12.942100
  C      -7.569920     -7.802703     13.448783
  C      -8.563014     -7.900521     14.421896
  C      -9.182912     -6.751110     14.916209
  C      -8.807725     -5.501554     14.416722
  C      -7.818250     -5.404753     13.440173
  C      -5.948914     -7.421956     10.928895
  C      -4.959973     -7.299890      9.954695
  H       0.417608     -3.619460      1.474255
  H       0.068038     -2.117336      0.586998
  H      -0.495863     -3.670243     -0.059207
  H      -1.415786     -2.246634      2.502621
  H      -3.663372     -2.289561      1.422662
  H      -2.928159     -2.772403     -0.108841
  H      -1.739633     -0.634362     -0.297129
  H      -2.010843     -0.281463      1.418971
  H      -4.372307      0.108370      2.256417
  H      -6.533035      1.182410      1.754483
  H      -6.839982      3.018931     -2.330743
  H      -9.046074      4.016558     -2.838077
  H     -11.043833      3.404663     -1.477243
  H     -10.805802      1.763853      0.389284
  H      -8.605852      0.742813      0.875512
  H      -5.613402      1.062332     -2.454409
  H      -3.434225      0.018323     -1.943691
  H      -7.943535     -3.140198      2.121342
  H      -6.548781     -2.194551      1.525100
  H      -7.696921     -1.475169      2.674754
  H      -5.672691     -2.050026      3.887027
  H      -7.864916     -4.101606      4.494064
  H      -7.882802     -2.417077      5.000882
  H      -6.054785     -2.727797      6.547162
  H      -5.491605     -4.162418      5.690403
  H      -7.349368     -6.142408      5.573366
  H      -8.568208     -7.635459      7.098711
  H      -8.480638     -8.997510      8.842489
  H      -9.774371    -10.496928     10.328652
  H     -11.292435     -9.539781     12.060257
  H     -11.513872     -7.065258     12.266926
  H     -10.243233     -5.570968     10.763622
  H      -8.253432     -4.692915     10.225680
  H      -7.088574     -3.170014      8.672471
  H      -0.523232     -4.507110      6.044164
  H      -0.751957     -4.320890      7.802251
  H      -0.904056     -5.923796      7.055478
  H      -2.692338     -3.482230      6.532077
  H      -3.645396     -4.007752      8.467589
  H      -4.504869     -5.179074      7.485888
  H      -2.093480     -5.758702      9.294174
  H      -2.914073     -6.987690      8.326890
  H      -3.572437     -4.369546     10.954832
  H      -5.316446     -4.580830     12.681667
  H      -7.074441     -8.706409     13.089062
  H      -8.848460     -8.882642     14.804331
  H      -9.958270     -6.828065     15.680276
  H      -9.295476     -4.596261     14.783913
  H      -7.549506     -4.424895     13.040355
  H      -6.625862     -8.276188     10.902897
  H      -4.868276     -8.067365      9.182008
  N      -3.269160     -2.432567      4.330711
  N      -3.098180     -1.319060      4.850337
  H      -2.472634     -0.731240      4.292281
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.227714473579
  N      -2.165557     -4.156432      2.296604
  C      -2.139387     -5.355542      1.468190
  C      -2.624575     -6.540983      2.292839
  N      -3.867954     -6.185843      3.014606
  C      -5.062236     -6.124626      2.137729
  C      -6.100784     -5.172425      2.714911
  N      -5.451060     -3.942218      3.166879
  Mo     -3.550383     -4.084282      3.742492
  N      -3.165217     -5.084555      5.415089
  C      -3.154707     -6.541497      5.344322
  C      -4.081800     -7.004492      4.228842
  H      -3.525390     -6.988079      6.285410
  H      -2.130067     -6.938560      5.194471
  H      -5.122438     -6.843278      4.543787
  H      -3.949360     -8.079273      4.007493
  H      -6.846309     -4.965186      1.927428
  H      -6.657852     -5.666920      3.537032
  H      -4.727808     -5.737863      1.164370
  H      -5.484019     -7.134283      1.979228
  H      -1.116543     -5.584701      1.118673
  H      -2.758136     -5.241569      0.553687
  H      -1.867729     -6.777594      3.055820
  H      -2.776501     -7.438053      1.665257
  C      -0.316082     -3.126727      0.933783
  C      -1.634598     -2.926694      1.685691
  C      -2.707808     -2.235363      0.822454
  C      -2.419195     -0.757508      0.509864
  C      -3.689778     -0.032084      0.144778
  C      -4.610604      0.317794      1.148472
  C      -5.829648      0.914006      0.832602
  C      -6.180212      1.184523     -0.504060
  C      -7.487888      1.794463     -0.838945
  C      -7.614830      2.703928     -1.903695
  C      -8.851409      3.272413     -2.218389
  C      -9.990631      2.945090     -1.474694
  C      -9.880195      2.043429     -0.413384
  C      -8.643616      1.474892     -0.099680
  C      -5.252160      0.846282     -1.506347
  C      -4.030749      0.248758     -1.185505
  C      -7.185635     -2.355435      2.277111
  C      -6.360979     -2.831468      3.482557
  C      -7.262158     -3.169313      4.679625
  C      -6.453676     -3.502105      5.944415
  C      -7.182257     -4.364171      6.942560
  C      -7.601682     -5.660497      6.594368
  C      -8.264094     -6.479929      7.503806
  C      -8.538137     -6.040100      8.813075
  C      -9.245537     -6.912599      9.775728
  C      -9.089237     -8.312073      9.734356
  C      -9.752704     -9.138924     10.641892
  C     -10.591533     -8.585827     11.614140
  C     -10.756917     -7.198096     11.668973
  C     -10.091672     -6.372310     10.762159
  C      -8.108968     -4.748677      9.167154
  C      -7.446056     -3.931260      8.250110
  C      -1.235186     -4.750894      6.942876
  C      -2.726635     -4.497997      6.692153
  C      -3.623346     -4.893514      7.902824
  C      -3.109941     -6.003829      8.845364
  C      -4.101002     -6.281740      9.953268
  C      -4.288967     -5.355479     10.991695
  C      -5.249385     -5.568826     11.984712
  C      -6.061517     -6.725472     11.985224
  C      -7.100056     -6.933680     13.027715
  C      -7.410869     -8.227739     13.508626
  C      -8.393109     -8.416926     14.489654
  C      -9.087910     -7.316216     15.014959
  C      -8.793833     -6.024035     14.543713
  C      -7.812878     -5.836171     13.561466
  C      -5.859987     -7.663498     10.957423
  C      -4.902577     -7.439265      9.958144
  H       0.422166     -3.643866      1.565120
  H       0.104127     -2.151957      0.651328
  H      -0.453928     -3.707694      0.009415
  H      -1.430816     -2.249132      2.531753
  H      -3.651260     -2.287656      1.389214
  H      -2.874922     -2.791644     -0.116550
  H      -1.675041     -0.659916     -0.297402
  H      -1.981224     -0.291567      1.412698
  H      -4.367571      0.112824      2.196050
  H      -6.516957      1.191457      1.636328
  H      -6.727410      2.985860     -2.475742
  H      -8.924232      3.982544     -3.043965
  H     -10.957748      3.390522     -1.720812
  H     -10.764843      1.773507      0.169113
  H      -8.573409      0.751999      0.715186
  H      -5.502760      1.027480     -2.554734
  H      -3.333399     -0.018134     -1.985963
  H      -7.965801     -3.079505      1.995663
  H      -6.537873     -2.177353      1.405603
  H      -7.689516     -1.406708      2.521525
  H      -5.705851     -1.999798      3.785776
  H      -7.917109     -4.016036      4.412969
  H      -7.932358     -2.313544      4.868468
  H      -6.116853     -2.571844      6.429070
  H      -5.525527     -4.032799      5.625523
  H      -7.410414     -6.034957      5.584175
  H      -8.595119     -7.473002      7.187484
  H      -8.413890     -8.754223      8.998534
  H      -9.605666    -10.220949     10.595533
  H     -11.107990     -9.230941     12.328100
  H     -11.409518     -6.754289     12.423062
  H     -10.241918     -5.291234     10.807382
  H      -8.265639     -4.391344     10.187782
  H      -7.115003     -2.935695      8.558640
  H      -0.650640     -4.391191      6.082417
  H      -0.897547     -4.210200      7.840736
  H      -1.009761     -5.818277      7.091671
  H      -2.849447     -3.413410      6.556389
  H      -3.787937     -3.989809      8.513612
  H      -4.618771     -5.177266      7.527843
  H      -2.144085     -5.694627      9.279883
  H      -2.917423     -6.938147      8.291858
  H      -3.667341     -4.451346     11.024132
  H      -5.359220     -4.837326     12.789017
  H      -6.861464     -9.092853     13.119218
  H      -8.614936     -9.430812     14.849691
  H      -9.856094     -7.464870     15.783169
  H      -9.338757     -5.157520     14.936840
  H      -7.609636     -4.825274     13.181387
  H      -6.492046     -8.558724     10.915988
  H      -4.784981     -8.172657      9.154784
  N      -3.329037     -2.405445      4.327031
  N      -3.506661     -1.229595      4.805757
  H      -2.915073     -0.491890      4.310590
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232759534055
  N      -2.163213     -4.160986      2.279584
  C      -2.154942     -5.359074      1.443962
  C      -2.624203     -6.550393      2.268889
  N      -3.852875     -6.193095      3.015771
  C      -5.054090     -6.129158      2.149541
  C      -6.083016     -5.180754      2.749149
  N      -5.430076     -3.953451      3.209916
  Mo     -3.517628     -4.089311      3.754164
  N      -3.117969     -5.096305      5.418258
  C      -3.120390     -6.556367      5.343522
  C      -4.059232     -7.014614      4.232170
  H      -3.484942     -7.003721      6.284865
  H      -2.100734     -6.960892      5.182892
  H      -5.096222     -6.847653      4.557342
  H      -3.935491     -8.090165      4.008338
  H      -6.840607     -4.966850      1.975086
  H      -6.626564     -5.685144      3.573349
  H      -4.729717     -5.737057      1.175858
  H      -5.478287     -7.137252      1.989198
  H      -1.139956     -5.587371      1.072514
  H      -2.792339     -5.240290      0.543402
  H      -1.854578     -6.795625      3.014152
  H      -2.790905     -7.442332      1.637551
  C      -0.336797     -3.134723      0.882964
  C      -1.641620     -2.931481      1.655988
  C      -2.726726     -2.239686      0.809325
  C      -2.436032     -0.762944      0.489842
  C      -3.703582     -0.028128      0.140157
  C      -4.606628      0.329384      1.154054
  C      -5.822657      0.934818      0.853375
  C      -6.187818      1.208549     -0.477267
  C      -7.491708      1.830901     -0.794707
  C      -7.623417      2.742599     -1.857303
  C      -8.855660      3.324978     -2.154857
  C      -9.985802      3.008882     -1.396165
  C      -9.870823      2.103817     -0.337577
  C      -8.638580      1.521956     -0.040690
  C      -5.277724      0.862227     -1.489875
  C      -4.059452      0.254308     -1.184394
  C      -7.177842     -2.384033      2.341591
  C      -6.355886     -2.856114      3.547212
  C      -7.280728     -3.210806      4.730812
  C      -6.508933     -3.558743      6.011450
  C      -7.246141     -4.449141      6.974981
  C      -7.649258     -5.736267      6.585192
  C      -8.308500     -6.589650      7.463536
  C      -8.593868     -6.195095      8.782918
  C      -9.292851     -7.104393      9.716330
  C      -9.121201     -8.498218      9.633841
  C      -9.778891     -9.357527     10.513694
  C     -10.623759     -8.843390     11.500168
  C     -10.801879     -7.461482     11.597535
  C     -10.145380     -6.603905     10.716690
  C      -8.180965     -4.912307      9.178358
  C      -7.521449     -4.060548      8.292111
  C      -1.164390     -4.788065      6.926962
  C      -2.653818     -4.516398      6.688650
  C      -3.555294     -4.886053      7.901418
  C      -3.081444     -5.999538      8.855223
  C      -4.084656     -6.221559      9.957775
  C      -4.240372     -5.278139     10.984834
  C      -5.207798     -5.440788     11.972380
  C      -6.058974     -6.560477     11.977313
  C      -7.102360     -6.719811     13.013516
  C      -7.456289     -7.990016     13.502031
  C      -8.442573     -8.134488     14.476868
  C      -9.099655     -7.012330     14.987831
  C      -8.761471     -5.742948     14.509954
  C      -7.775507     -5.599421     13.534245
  C      -5.891938     -7.512747     10.959357
  C      -4.927192     -7.340420      9.967211
  H       0.410759     -3.650938      1.503006
  H       0.079101     -2.159849      0.590921
  H      -0.490317     -3.718533     -0.037225
  H      -1.422951     -2.251080      2.496046
  H      -3.659584     -2.288809      1.392078
  H      -2.911276     -2.797027     -0.124995
  H      -1.703442     -0.671143     -0.326368
  H      -1.984288     -0.298067      1.383656
  H      -4.351918      0.123344      2.197820
  H      -6.495124      1.218272      1.665163
  H      -6.742435      3.016280     -2.441075
  H      -8.932000      4.037313     -2.978731
  H     -10.949384      3.465420     -1.628704
  H     -10.748734      1.842161      0.256267
  H      -8.565565      0.797011      0.772523
  H      -5.539589      1.045219     -2.533971
  H      -3.376051     -0.018368     -1.992702
  H      -7.944911     -3.117085      2.049831
  H      -6.527129     -2.190932      1.477207
  H      -7.696297     -1.446125      2.588540
  H      -5.712696     -2.019079      3.858376
  H      -7.926772     -4.054974      4.439641
  H      -7.959238     -2.362411      4.915325
  H      -6.182268     -2.638579      6.518584
  H      -5.586842     -4.080153      5.705624
  H      -7.446022     -6.077052      5.566511
  H      -8.624146     -7.574604      7.115060
  H      -8.440002     -8.909966      8.886893
  H      -9.621007    -10.435175     10.435044
  H     -11.132909     -9.513982     12.194081
  H     -11.455473     -7.046487     12.366541
  H     -10.306734     -5.527444     10.794426
  H      -8.344782     -4.590621     10.208265
  H      -7.192908     -3.077589      8.636710
  H      -0.584738     -4.438926      6.060900
  H      -0.811176     -4.250105      7.819168
  H      -0.950837     -5.856223      7.076405
  H      -2.761323     -3.432240      6.551785
  H      -3.692925     -3.975359      8.505744
  H      -4.558449     -5.142328      7.527925
  H      -2.109030     -5.719927      9.291086
  H      -2.922568     -6.944093      8.313136
  H      -3.586204     -4.402840     11.013254
  H      -5.290667     -4.699453     12.769518
  H      -6.937854     -8.872578     13.123070
  H      -8.698100     -9.131054     14.842643
  H      -9.871851     -7.126246     15.750669
  H      -9.276247     -4.859151     14.892135
  H      -7.538384     -4.605852     13.148463
  H      -6.556639     -8.377349     10.920646
  H      -4.835658     -8.084529      9.171666
  N      -3.294950     -2.406842      4.328512
  N      -3.283198     -1.266929      4.853589
  H      -2.681787     -0.599649      4.333274
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232921704971
  N      -2.137719     -4.180543      2.238913
  C      -2.129596     -5.384715      1.411950
  C      -2.575765     -6.574305      2.251925
  N      -3.794271     -6.221641      3.017559
  C      -5.011321     -6.178926      2.172437
  C      -6.038184     -5.233008      2.779372
  N      -5.389149     -3.995300      3.217577
  Mo     -3.468577     -4.109642      3.732497
  N      -3.039337     -5.096178      5.400421
  C      -3.021961     -6.556306      5.337971
  C      -3.970644     -7.034985      4.244216
  H      -3.366859     -7.001161      6.287481
  H      -1.999508     -6.948707      5.166043
  H      -5.004340     -6.877909      4.583651
  H      -3.836935     -8.110614      4.027008
  H      -6.810407     -5.033960      2.016213
  H      -6.563407     -5.734000      3.617302
  H      -4.708226     -5.796037      1.188496
  H      -5.428678     -7.192779      2.032110
  H      -1.117881     -5.605848      1.028242
  H      -2.780493     -5.278871      0.519561
  H      -1.791711     -6.809625      2.984905
  H      -2.747371     -7.471233      1.629112
  C      -0.335701     -3.153912      0.810087
  C      -1.627922     -2.952032      1.604259
  C      -2.729111     -2.264311      0.775673
  C      -2.449910     -0.786078      0.452927
  C      -3.727223     -0.051203      0.142897
  C      -4.605827      0.291292      1.182459
  C      -5.828637      0.899317      0.919378
  C      -6.225133      1.191751     -0.397840
  C      -7.534864      1.819895     -0.675161
  C      -7.690221      2.747961     -1.720070
  C      -8.927518      3.337109     -1.978480
  C     -10.039189      3.011511     -1.197555
  C      -9.900669      2.090010     -0.156356
  C      -8.663349      1.501456      0.101507
  C      -5.339799      0.860040     -1.436242
  C      -4.114821      0.248755     -1.168427
  C      -7.144463     -2.435495      2.352264
  C      -6.316494     -2.900612      3.556125
  C      -7.235628     -3.253714      4.745398
  C      -6.459198     -3.594712      6.026516
  C      -7.196729     -4.474075      6.999608
  C      -7.602886     -5.763920      6.622183
  C      -8.270708     -6.604469      7.506032
  C      -8.561938     -6.193941      8.819149
  C      -9.288540     -7.081419      9.752161
  C      -9.140328     -8.478566      9.687444
  C      -9.832279     -9.316755     10.560960
  C     -10.691449     -8.777828     11.521008
  C     -10.849265     -7.392602     11.598452
  C     -10.155290     -6.555956     10.726733
  C      -8.139060     -4.911381      9.204967
  C      -7.471864     -4.071859      8.312897
  C      -1.117961     -4.741217      6.943806
  C      -2.606600     -4.496759      6.671806
  C      -3.530897     -4.865941      7.865897
  C      -3.072354     -5.963628      8.843112
  C      -4.104218     -6.178428      9.918983
  C      -4.294997     -5.224911     10.930446
  C      -5.286185     -5.384018     11.893388
  C      -6.126221     -6.510674     11.888771
  C      -7.186392     -6.674016     12.905357
  C      -7.528110     -7.942743     13.401451
  C      -8.523078     -8.091354     14.365114
  C      -9.200999     -6.974804     14.857555
  C      -8.877775     -5.707208     14.369447
  C      -7.883275     -5.559585     13.404645
  C      -5.926164     -7.470844     10.884681
  C      -4.939070     -7.301553      9.916394
  H       0.422366     -3.669411      1.417631
  H       0.074234     -2.178495      0.511903
  H      -0.503268     -3.737353     -0.107607
  H      -1.396978     -2.269549      2.439119
  H      -3.652010     -2.318088      1.373706
  H      -2.926268     -2.821848     -0.155815
  H      -1.741364     -0.690336     -0.383461
  H      -1.973115     -0.323746      1.334736
  H      -4.325553      0.072582      2.216864
  H      -6.481184      1.171494      1.750791
  H      -6.823364      3.029274     -2.320742
  H      -9.022074      4.062277     -2.788995
  H     -11.006738      3.473680     -1.399406
  H     -10.764106      1.820794      0.454715
  H      -8.572238      0.764229      0.901625
  H      -5.626241      1.057642     -2.470916
  H      -3.450925     -0.011908     -1.996440
  H      -7.905370     -3.174992      2.061344
  H      -6.496726     -2.236672      1.487087
  H      -7.671378     -1.502455      2.600087
  H      -5.674909     -2.060506      3.862063
  H      -7.881602     -4.100187      4.460585
  H      -7.915008     -2.405684      4.928348
  H      -6.127990     -2.671578      6.525013
  H      -5.539839     -4.122457      5.720869
  H      -7.400236     -6.114358      5.606662
  H      -8.594482     -7.589448      7.164918
  H      -8.451441     -8.909648      8.958903
  H      -9.692821    -10.397616     10.496469
  H     -11.230090     -9.432080     12.208133
  H     -11.518884     -6.958837     12.342682
  H     -10.303346     -5.476581     10.785818
  H      -8.311136     -4.576279     10.229318
  H      -7.143615     -3.084883      8.647784
  H      -0.525633     -4.385613      6.089051
  H      -0.793216     -4.193424      7.841008
  H      -0.889000     -5.804878      7.102672
  H      -2.728951     -3.416305      6.520885
  H      -3.692418     -3.951010      8.457960
  H      -4.521220     -5.136562      7.469411
  H      -2.114964     -5.670104      9.301743
  H      -2.891541     -6.913025      8.316993
  H      -3.648317     -4.344934     10.967424
  H      -5.393675     -4.636364     12.681537
  H      -6.991187     -8.820726     13.039531
  H      -8.767522     -9.087002     14.738301
  H      -9.979409     -7.091727     15.612719
  H      -9.409522     -4.827740     14.736574
  H      -7.655501     -4.567172     13.012857
  H      -6.578752     -8.343103     10.840204
  H      -4.819794     -8.054099      9.132605
  N      -3.253726     -2.420247      4.289333
  N      -3.206571     -1.265261      4.764351
  H      -2.608517     -0.637911      4.202578
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232613277298
  N      -2.141281     -4.189483      2.238911
  C      -2.138679     -5.386771      1.402437
  C      -2.593069     -6.580472      2.232508
  N      -3.812735     -6.230314      2.996596
  C      -5.026919     -6.171594      2.150292
  C      -6.050455     -5.229833      2.767616
  N      -5.396649     -3.999984      3.220958
  Mo     -3.476829     -4.126881      3.728868
  N      -3.053247     -5.127799      5.388222
  C      -3.043872     -6.588092      5.313771
  C      -3.994944     -7.051697      4.216496
  H      -3.387442     -7.038826      6.260363
  H      -2.023281     -6.982114      5.136407
  H      -5.027663     -6.892935      4.556835
  H      -3.866280     -8.126000      3.990006
  H      -6.821663     -5.019161      2.006834
  H      -6.577880     -5.738684      3.599062
  H      -4.720131     -5.777433      1.171909
  H      -5.449096     -7.181534      1.996245
  H      -1.128406     -5.611654      1.017744
  H      -2.786757     -5.270207      0.509292
  H      -1.811829     -6.822510      2.966285
  H      -2.764370     -7.471980      1.601946
  C      -0.338845     -3.153212      0.818892
  C      -1.630930     -2.956442      1.615130
  C      -2.730665     -2.260788      0.790982
  C      -2.449379     -0.780389      0.479384
  C      -3.725825     -0.040383      0.178813
  C      -4.600178      0.297617      1.223344
  C      -5.822721      0.909206      0.968375
  C      -6.223179      1.210182     -0.345651
  C      -7.533130      1.840950     -0.615158
  C      -7.691381      2.774869     -1.654420
  C      -8.929154      3.365455     -1.905669
  C     -10.038614      3.036014     -1.123136
  C      -9.897138      2.109386     -0.087312
  C      -8.659312      1.519053      0.163321
  C      -5.341788      0.883488     -1.389093
  C      -4.117128      0.268724     -1.129303
  C      -7.140855     -2.415520      2.379914
  C      -6.317181     -2.907742      3.576430
  C      -7.236335     -3.285405      4.755861
  C      -6.457412     -3.656543      6.027709
  C      -7.188610     -4.569515      6.974414
  C      -7.595713     -5.846380      6.554872
  C      -8.256843     -6.718710      7.412608
  C      -8.537467     -6.356255      8.741956
  C      -9.251025     -7.280544      9.648322
  C      -9.108120     -8.674220      9.522122
  C      -9.787716     -9.547244     10.370496
  C     -10.627376     -9.047500     11.368390
  C     -10.778506     -7.666887     11.507952
  C     -10.098632     -6.795296     10.659159
  C      -8.116388     -5.086107      9.169616
  C      -7.459843     -4.212583      8.302289
  C      -1.117481     -4.818827      6.925181
  C      -2.601994     -4.540695      6.659207
  C      -3.528577     -4.881982      7.859047
  C      -3.097872     -5.983035      8.844202
  C      -4.124700     -6.137766      9.935846
  C      -4.260700     -5.160380     10.933318
  C      -5.248657     -5.256742     11.908112
  C      -6.141021     -6.342506     11.929935
  C      -7.201286     -6.436267     12.955245
  C      -7.597465     -7.678325     13.477259
  C      -8.592812     -7.763577     14.448228
  C      -9.217027     -6.607956     14.921436
  C      -8.838039     -5.365911     14.409488
  C      -7.842725     -5.281846     13.437782
  C      -5.994498     -7.327948     10.941051
  C      -5.010339     -7.221393      9.961000
  H       0.420922     -3.671545      1.421709
  H       0.070939     -2.176427      0.525960
  H      -0.507237     -3.730592     -0.102028
  H      -1.400689     -2.280081      2.454945
  H      -3.654692     -2.317092      1.387353
  H      -2.927614     -2.811008     -0.144776
  H      -1.742423     -0.678837     -0.357727
  H      -1.968614     -0.326520      1.363683
  H      -4.316885      0.071747      2.255373
  H      -6.473009      1.177711      1.802929
  H      -6.825687      3.058653     -2.255659
  H      -9.025953      4.094851     -2.711957
  H     -11.007049      3.498862     -1.319292
  H     -10.758952      1.837801      0.525099
  H      -8.565265      0.777578      0.958992
  H      -5.632623      1.087858     -2.421200
  H      -3.456126      0.011343     -1.960840
  H      -7.904410     -3.145178      2.071427
  H      -6.489279     -2.203258      1.520781
  H      -7.664726     -1.484979      2.645094
  H      -5.674787     -2.076261      3.903288
  H      -7.880716     -4.126839      4.451813
  H      -7.917884     -2.443352      4.959058
  H      -6.138148     -2.743799      6.552982
  H      -5.528118     -4.166179      5.711080
  H      -7.400178     -6.160720      5.526075
  H      -8.582506     -7.691224      7.037834
  H      -8.435372     -9.077544      8.763266
  H      -9.652148    -10.624527     10.257909
  H     -11.154999     -9.729386     12.037467
  H     -11.429489     -7.263390     12.284911
  H     -10.241190     -5.719078     10.767859
  H      -8.285661     -4.784667     10.204927
  H      -7.138176     -3.233252      8.667394
  H      -0.520927     -4.477961      6.067053
  H      -0.774677     -4.277604      7.820037
  H      -0.913264     -5.887985      7.083919
  H      -2.698936     -3.457627      6.507757
  H      -3.662845     -3.958887      8.446182
  H      -4.527956     -5.126246      7.469224
  H      -2.124989     -5.719725      9.288177
  H      -2.960808     -6.946822      8.330776
  H      -3.574326     -4.309731     10.949103
  H      -5.314561     -4.490771     12.683376
  H      -7.103538     -8.586676     13.128523
  H      -8.880875     -8.740176     14.840786
  H      -9.996755     -6.674962     15.681811
  H      -9.326904     -4.456265     14.763375
  H      -7.570202     -4.308005     13.027459
  H      -6.687749     -8.169162     10.916477
  H      -4.934659     -7.991393      9.188643
  N      -3.259039     -2.443245      4.300832
  N      -3.209729     -1.275847      4.749030
  H      -2.602243     -0.667693      4.173473
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232874433250
  N      -2.152696     -4.175638      2.257463
  C      -2.127729     -5.374908      1.424679
  C      -2.576165     -6.571114      2.254547
  N      -3.805724     -6.233426      3.008358
  C      -5.014525     -6.193834      2.152769
  C      -6.055323     -5.261740      2.755866
  N      -5.419561     -4.022001      3.207298
  Mo     -3.503093     -4.122622      3.735236
  N      -3.077035     -5.112725      5.402088
  C      -3.044953     -6.572982      5.329937
  C      -3.984159     -7.053812      4.229456
  H      -3.385181     -7.027668      6.276356
  H      -2.017575     -6.951248      5.156992
  H      -5.021226     -6.910197      4.563716
  H      -3.837784     -8.126880      4.006974
  H      -6.821398     -5.064448      1.985750
  H      -6.585408     -5.771505      3.585175
  H      -4.704600     -5.799763      1.174985
  H      -5.422413     -7.209852      1.999596
  H      -1.110801     -5.589183      1.050713
  H      -2.767877     -5.268660      0.524262
  H      -1.797659     -6.803364      2.994891
  H      -2.732620     -7.465646      1.624122
  C      -0.334373     -3.131810      0.864630
  C      -1.639996     -2.940220      1.640361
  C      -2.727978     -2.250713      0.794572
  C      -2.443476     -0.771354      0.480102
  C      -3.715912     -0.030187      0.161873
  C      -4.606268      0.308698      1.193625
  C      -5.822233      0.927171      0.920506
  C      -6.200869      1.232889     -0.399471
  C      -7.503701      1.871473     -0.687805
  C      -7.641179      2.807373     -1.728424
  C      -8.872076      3.406171     -1.997168
  C      -9.995425      3.083296     -1.230967
  C      -9.874705      2.154656     -0.194138
  C      -8.643814      1.555926      0.073768
  C      -5.304106      0.903877     -1.429931
  C      -4.085470      0.283755     -1.151922
  C      -7.143208     -2.454244      2.296916
  C      -6.353478     -2.928564      3.523143
  C      -7.303849     -3.290669      4.681958
  C      -6.555824     -3.628845      5.979914
  C      -7.305198     -4.518749      6.934640
  C      -7.701750     -5.808479      6.544640
  C      -8.358914     -6.665085      7.422205
  C      -8.645651     -6.272601      8.741750
  C      -9.323808     -7.193217      9.678985
  C      -9.137156     -8.584948      9.588177
  C      -9.769968     -9.455449     10.474908
  C     -10.602331     -8.954955     11.479210
  C     -10.793067     -7.575918     11.586686
  C     -10.163405     -6.706937     10.696644
  C      -8.245007     -4.985379      9.136407
  C      -7.590377     -4.129511      8.250283
  C      -1.143759     -4.777006      6.930836
  C      -2.633321     -4.519122      6.673846
  C      -3.540471     -4.881644      7.883823
  C      -3.077088     -5.992169      8.846306
  C      -4.080631     -6.184562      9.955170
  C      -4.205669     -5.231653     10.977876
  C      -5.177405     -5.358498     11.967299
  C      -6.064099     -6.451274     11.978651
  C      -7.118114     -6.567188     13.010371
  C      -7.509607     -7.821271     13.512883
  C      -8.509415     -7.927294     14.479506
  C      -9.143633     -6.780950     14.966801
  C      -8.766312     -5.527150     14.477124
  C      -7.765774     -5.422268     13.510508
  C      -5.925802     -7.414943     10.966848
  C      -4.956895     -7.278135      9.972853
  H       0.419406     -3.644192      1.480213
  H       0.074272     -2.153163      0.575617
  H      -0.485249     -3.712493     -0.057632
  H      -1.425707     -2.260097      2.481693
  H      -3.662155     -2.306979      1.374614
  H      -2.906727     -2.805925     -0.142133
  H      -1.727930     -0.673675     -0.350723
  H      -1.970276     -0.313620      1.367042
  H      -4.341136      0.079155      2.230019
  H      -6.484635      1.196604      1.745602
  H      -6.764632      3.086092     -2.316784
  H      -8.952767      4.136878     -2.804170
  H     -10.958365      3.552589     -1.440616
  H     -10.747518      1.888217      0.405371
  H      -8.566046      0.813082      0.870019
  H      -5.577671      1.111811     -2.466430
  H      -3.411734      0.025992     -1.973506
  H      -7.892983     -3.191880      1.973108
  H      -6.466490     -2.247600      1.455924
  H      -7.679320     -1.523543      2.535522
  H      -5.723330     -2.090209      3.856658
  H      -7.934805     -4.142147      4.377538
  H      -7.995370     -2.449162      4.850053
  H      -6.252379     -2.701421      6.489250
  H      -5.616630     -4.139902      5.697839
  H      -7.493005     -6.150560      5.527301
  H      -8.666384     -7.653228      7.073496
  H      -8.465796     -8.988513      8.827691
  H      -9.599865    -10.530644     10.388874
  H     -11.090615     -9.634527     12.179920
  H     -11.431662     -7.170719     12.373338
  H     -10.333830     -5.632553     10.784446
  H      -8.412707     -4.662095     10.165226
  H      -7.267733     -3.143829      8.594911
  H      -0.556478     -4.421787      6.071815
  H      -0.804530     -4.236863      7.827650
  H      -0.923233     -5.844286      7.081144
  H      -2.746811     -3.436970      6.525832
  H      -3.675245     -3.967049      8.484216
  H      -4.543914     -5.132529      7.509003
  H      -2.099463     -5.722503      9.276651
  H      -2.935734     -6.945569      8.313966
  H      -3.525802     -4.374865     11.000093
  H      -5.238882     -4.608471     12.758559
  H      -7.011920     -8.722552     13.148854
  H      -8.795317     -8.912600     14.855299
  H      -9.927822     -6.864482     15.722375
  H      -9.261865     -4.624920     14.842857
  H      -7.496862     -4.439760     13.114936
  H      -6.619391     -8.257519     10.931317
  H      -4.891178     -8.027768      9.179686
  N      -3.305631     -2.434289      4.300799
  N      -3.290931     -1.268852      4.760538
  H      -2.678926     -0.643169      4.205400
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232838623782
  N      -2.168581     -4.167101      2.269829
  C      -2.160202     -5.372444      1.444771
  C      -2.622643     -6.557952      2.281409
  N      -3.848476     -6.198009      3.031764
  C      -5.054294     -6.147301      2.171236
  C      -6.083962     -5.197490      2.767163
  N      -5.434799     -3.962709      3.212823
  Mo     -3.519922     -4.083534      3.746801
  N      -3.116129     -5.071117      5.421464
  C      -3.104052     -6.532371      5.359335
  C      -4.043845     -7.009878      4.256959
  H      -3.457374     -6.974970      6.306948
  H      -2.081136     -6.927480      5.195873
  H      -5.081380     -6.849425      4.584906
  H      -3.910997     -8.086209      4.041856
  H      -6.847320     -4.994927      1.995669
  H      -6.620111     -5.696616      3.599292
  H      -4.736513     -5.764128      1.191884
  H      -5.475659     -7.158592      2.023858
  H      -1.146046     -5.601645      1.071546
  H      -2.801116     -5.263331      0.545344
  H      -1.848614     -6.794865      3.024585
  H      -2.790473     -7.455340      1.658179
  C      -0.340787     -3.154881      0.864563
  C      -1.644843     -2.943539      1.636234
  C      -2.727962     -2.257334      0.782579
  C      -2.435040     -0.782614      0.453307
  C      -3.701598     -0.043005      0.110694
  C      -4.597845      0.318473      1.129030
  C      -5.810779      0.932856      0.834938
  C      -6.179811      1.211672     -0.493502
  C      -7.479587      1.845643     -0.804171
  C      -7.608342      2.760376     -1.864571
  C      -8.836605      3.354443     -2.154632
  C      -9.965641      3.047399     -1.390751
  C      -9.853620      2.139387     -0.334407
  C      -8.625286      1.545864     -0.044918
  C      -5.277344      0.859573     -1.510796
  C      -4.062057      0.242788     -1.211861
  C      -7.184933     -2.403579      2.333051
  C      -6.364071     -2.866332      3.542516
  C      -7.285283     -3.218223      4.729694
  C      -6.503833     -3.551568      6.008696
  C      -7.228199     -4.438223      6.985047
  C      -7.641337     -5.725154      6.605746
  C      -8.290263     -6.573099      7.496693
  C      -8.557641     -6.171942      8.818120
  C      -9.255508     -7.070524      9.762869
  C      -9.088281     -8.465716      9.692997
  C      -9.747296     -9.315105     10.581462
  C     -10.590583     -8.789385     11.563227
  C     -10.765023     -7.406242     11.647548
  C     -10.105424     -6.558538     10.759696
  C      -8.131580     -4.890509      9.203574
  C      -7.479102     -4.045909      8.305744
  C      -1.186809     -4.723075      6.952903
  C      -2.677517     -4.477485      6.694491
  C      -3.586162     -4.859219      7.897356
  C      -3.103492     -5.963975      8.856658
  C      -4.113053     -6.204529      9.948799
  C      -4.297668     -5.266084     10.975441
  C      -5.268830     -5.451308     11.954912
  C      -6.092654     -6.590719     11.952875
  C      -7.134633     -6.779146     12.984393
  C      -7.448364     -8.057739     13.476709
  C      -8.431190     -8.230132     14.449893
  C      -9.124630     -7.127953     14.955128
  C      -8.827769     -5.850639     14.472103
  C      -7.844836     -5.679218     13.498378
  C      -5.897128     -7.537015     10.934810
  C      -4.930845     -7.340942      9.949591
  H       0.406883     -3.666357      1.488402
  H       0.076046     -2.182858      0.563904
  H      -0.495705     -3.746195     -0.050656
  H      -1.425174     -2.256410      2.470565
  H      -3.662479     -2.302097      1.362701
  H      -2.909513     -2.821391     -0.148349
  H      -1.709356     -0.697413     -0.369575
  H      -1.972968     -0.315420      1.340362
  H      -4.340438      0.108372      2.171290
  H      -6.477509      1.220048      1.649856
  H      -6.727764      3.027268     -2.451839
  H      -8.910442      4.069173     -2.976686
  H     -10.926114      3.513027     -1.617283
  H     -10.730694      1.884907      0.263546
  H      -8.554515      0.819150      0.766947
  H      -5.542994      1.046144     -2.553193
  H      -3.384157     -0.033039     -2.023451
  H      -7.942572     -3.144646      2.036777
  H      -6.531066     -2.203895      1.472770
  H      -7.714696     -1.471444      2.576736
  H      -5.724897     -2.025135      3.850360
  H      -7.927570     -4.068150      4.447836
  H      -7.967446     -2.372496      4.911920
  H      -6.179853     -2.625287      6.506175
  H      -5.581162     -4.068312      5.702201
  H      -7.456098     -6.069109      5.584798
  H      -8.616181     -7.556863      7.155471
  H      -8.409722     -8.886560      8.948882
  H      -9.593685    -10.393940     10.512199
  H     -11.102318     -9.452074     12.262603
  H     -11.418708     -6.982861     12.411747
  H     -10.265080     -5.481241     10.826163
  H      -8.280434     -4.563697     10.233991
  H      -7.137711     -3.065094      8.642590
  H      -0.600910     -4.361186      6.096580
  H      -0.855418     -4.181823      7.851290
  H      -0.957004     -5.787685      7.102417
  H      -2.801878     -3.396106      6.551425
  H      -3.743489     -3.950420      8.499375
  H      -4.581626     -5.131026      7.513979
  H      -2.140709     -5.667214      9.301879
  H      -2.922764     -6.906141      8.317719
  H      -3.662885     -4.377581     11.010678
  H      -5.373362     -4.714336     12.753370
  H      -6.900757     -8.924036     13.102662
  H      -8.654748     -9.232288     14.819076
  H      -9.893703     -7.263513     15.716764
  H      -9.371272     -4.982893     14.849672
  H      -7.638247     -4.680601     13.110115
  H      -6.539574     -8.417369     10.891430
  H      -4.815584     -8.082476      9.154936
  N      -3.302281     -2.394867      4.303293
  N      -3.271803     -1.247397      4.806767
  H      -2.680953     -0.597532      4.258753
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233100042575
  N      -2.126238     -4.183536      2.230995
  C      -2.109053     -5.383958      1.399571
  C      -2.546147     -6.579934      2.235232
  N      -3.767729     -6.241007      3.001660
  C      -4.985012     -6.206437      2.157549
  C      -6.020793     -5.273571      2.768529
  N      -5.383659     -4.031114      3.209843
  Mo     -3.462576     -4.126757      3.720939
  N      -3.027338     -5.110804      5.388142
  C      -2.990964     -6.571220      5.320175
  C      -3.935081     -7.058774      4.226682
  H      -3.324104     -7.023841      6.269797
  H      -1.963556     -6.947459      5.142328
  H      -4.970519     -6.916234      4.566681
  H      -3.787463     -8.131903      4.005882
  H      -6.795676     -5.080363      2.006526
  H      -6.540333     -5.782309      3.605242
  H      -4.685724     -5.817019      1.174871
  H      -5.393368     -7.223594      2.013769
  H      -1.096075     -5.596965      1.014683
  H      -2.760119     -5.279620      0.506920
  H      -1.759970     -6.810231      2.967629
  H      -2.709359     -7.475856      1.608747
  C      -0.324679     -3.139467      0.814091
  C      -1.620739     -2.949301      1.605187
  C      -2.721774     -2.263504      0.774527
  C      -2.448437     -0.782048      0.459571
  C      -3.729188     -0.046070      0.166302
  C      -4.601740      0.284343      1.215156
  C      -5.826537      0.894700      0.966638
  C      -6.231331      1.201638     -0.344927
  C      -7.543067      1.832279     -0.607413
  C      -7.705482      2.771315     -1.641523
  C      -8.944819      3.362393     -1.885620
  C     -10.051597      3.028281     -1.100992
  C      -9.906018      2.096253     -0.070323
  C      -8.666635      1.505478      0.173133
  C      -5.352210      0.881678     -1.392655
  C      -4.125098      0.268341     -1.139352
  C      -7.125133     -2.472585      2.317483
  C      -6.318795     -2.940386      3.535037
  C      -7.254223     -3.301935      4.707817
  C      -6.492579     -3.636283      6.000005
  C      -7.237270     -4.517923      6.966244
  C      -7.650659     -5.803613      6.581533
  C      -8.320004     -6.647068      7.461666
  C      -8.604251     -6.244950      8.778963
  C      -9.322241     -7.140619      9.710703
  C      -9.174561     -8.537376      9.630578
  C      -9.854096     -9.384571     10.505064
  C     -10.698662     -8.855023     11.483484
  C     -10.854520     -7.470753     11.577488
  C     -10.175056     -6.625038     10.702588
  C      -8.178916     -4.964890      9.170965
  C      -7.512359     -4.121407      8.281879
  C      -1.110370     -4.752045      6.936255
  C      -2.599370     -4.510511      6.661026
  C      -3.522392     -4.876280      7.856604
  C      -3.066611     -5.971132      8.838585
  C      -4.093064     -6.163210      9.924671
  C      -4.260837     -5.197902     10.928919
  C      -5.251655     -5.329049     11.897050
  C      -6.114000     -6.439348     11.905807
  C      -7.177569     -6.568465     12.924232
  C      -7.540700     -7.823651     13.440775
  C      -8.541433     -7.940580     14.403682
  C      -9.204058     -6.804604     14.873648
  C      -8.857914     -5.549948     14.366686
  C      -7.856991     -5.434095     13.403439
  C      -5.935045     -7.413572     10.910952
  C      -4.948570     -7.271602      9.936750
  H       0.436345     -3.651186      1.421170
  H       0.079419     -2.160350      0.520163
  H      -0.486102     -3.720343     -0.106197
  H      -1.397168     -2.269097      2.443894
  H      -3.648020     -2.324673      1.366711
  H      -2.910215     -2.818079     -0.160539
  H      -1.747677     -0.678872     -0.382624
  H      -1.963035     -0.325205      1.339820
  H      -4.315345      0.053954      2.245494
  H      -6.474782      1.157543      1.804570
  H      -6.842039      3.058928     -2.244245
  H      -9.044767      4.095952     -2.687886
  H     -11.021006      3.491578     -1.291528
  H     -10.765596      1.820816      0.543558
  H      -8.569563      0.760081      0.964934
  H      -5.646235      1.090522     -2.423077
  H      -3.465977      0.016792     -1.974131
  H      -7.872571     -3.216078      2.002370
  H      -6.459496     -2.260986      1.469070
  H      -7.666324     -1.546449      2.561425
  H      -5.686904     -2.098976      3.857244
  H      -7.888318     -4.154256      4.413508
  H      -7.943784     -2.460219      4.882024
  H      -6.177616     -2.708706      6.501361
  H      -5.561783     -4.155128      5.709948
  H      -7.451756     -6.148769      5.563396
  H      -8.649221     -7.628387      7.114733
  H      -8.496496     -8.962433      8.888392
  H      -9.714966    -10.464688     10.428339
  H     -11.226220     -9.516219     12.172808
  H     -11.508702     -7.044735     12.339653
  H     -10.320595     -5.546157     10.775994
  H      -8.348453     -4.634058     10.197188
  H      -7.183809     -3.135563      8.620650
  H      -0.515919     -4.391146      6.085042
  H      -0.788581     -4.207645      7.836722
  H      -0.880155     -5.816274      7.090771
  H      -2.722909     -3.430423      6.507468
  H      -3.679979     -3.958889      8.446350
  H      -4.514542     -5.143689      7.463025
  H      -2.103068     -5.683446      9.287820
  H      -2.900302     -6.927893      8.320822
  H      -3.598088     -4.329099     10.954485
  H      -5.343306     -4.571310     12.677670
  H      -7.017303     -8.716229     13.094204
  H      -8.803541     -8.926167     14.792253
  H      -9.987766     -6.896606     15.627293
  H      -9.376758     -4.655921     14.717500
  H      -7.610570     -4.451782     12.996566
  H      -6.605158     -8.273395     10.876548
  H      -4.847711     -8.032910      9.158773
  N      -3.263724     -2.435655      4.276815
  N      -3.219577     -1.277776      4.749824
  H      -2.617943     -0.653639      4.185383
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232983492935
  N      -2.162539     -4.170112      2.260043
  C      -2.142937     -5.366692      1.423318
  C      -2.592063     -6.564848      2.249591
  N      -3.819207     -6.226318      3.007010
  C      -5.029599     -6.181440      2.154125
  C      -6.066869     -5.250317      2.764460
  N      -5.428888     -4.012659      3.217396
  Mo     -3.511413     -4.117194      3.739638
  N      -3.087953     -5.113329      5.403066
  C      -3.058188     -6.573397      5.326426
  C      -3.998476     -7.050404      4.225595
  H      -3.396751     -7.030170      6.272251
  H      -2.031570     -6.952451      5.150253
  H      -5.035343     -6.906044      4.560122
  H      -3.853528     -8.122772      3.999309
  H      -6.836322     -5.049976      1.998732
  H      -6.593212     -5.762966      3.594534
  H      -4.721524     -5.784923      1.176931
  H      -5.440044     -7.196130      1.999170
  H      -1.127500     -5.582231      1.046171
  H      -2.785475     -5.255523      0.525299
  H      -1.812959     -6.800964      2.987898
  H      -2.752223     -7.457241      1.617262
  C      -0.339894     -3.128343      0.871420
  C      -1.646390     -2.934943      1.644347
  C      -2.731298     -2.243365      0.796735
  C      -2.441656     -0.765013      0.480286
  C      -3.710428     -0.021392      0.154656
  C      -4.599263      0.331051      1.182684
  C      -5.813654      0.949233      0.903275
  C      -6.191754      1.241318     -0.419734
  C      -7.493497      1.878265     -0.715427
  C      -7.629524      2.802794     -1.766286
  C      -8.859728      3.399051     -2.042529
  C      -9.983645      3.084840     -1.274019
  C      -9.864361      2.167463     -0.226993
  C      -8.634119      1.571416      0.048543
  C      -5.295929      0.899828     -1.446547
  C      -4.078933      0.279876     -1.162201
  C      -7.167059     -2.449676      2.325445
  C      -6.363106     -2.921726      3.543055
  C      -7.299657     -3.288238      4.711795
  C      -6.535518     -3.630966      5.999208
  C      -7.273873     -4.524231      6.959723
  C      -7.685834     -5.807407      6.564629
  C      -8.335379     -6.666858      7.444477
  C      -8.598498     -6.284368      8.771864
  C      -9.272053     -7.206354      9.710803
  C      -9.102101     -8.598883      9.604276
  C      -9.731669     -9.470928     10.491649
  C     -10.543244     -8.970828     11.512721
  C     -10.717050     -7.590928     11.635833
  C     -10.091697     -6.720617     10.744683
  C      -8.181475     -5.004096      9.171693
  C      -7.535160     -4.144672      8.283098
  C      -1.150447     -4.784176      6.929267
  C      -2.640102     -4.525016      6.675467
  C      -3.548051     -4.890784      7.883205
  C      -3.087466     -5.999590      8.848043
  C      -4.096684     -6.189718      9.951353
  C      -4.230927     -5.233947     10.969936
  C      -5.208495     -5.359762     11.952897
  C      -6.092745     -6.453386     11.960581
  C      -7.152055     -6.569320     12.985731
  C      -7.544448     -7.822443     13.487322
  C      -8.549746     -7.928101     14.447368
  C      -9.187752     -6.782532     14.929314
  C      -8.809137     -5.529422     14.440783
  C      -7.803880     -5.424884     13.480163
  C      -5.945843     -7.419442     10.952577
  C      -4.970377     -7.284381      9.965702
  H       0.411230     -3.642727      1.488530
  H       0.071121     -2.150250      0.583916
  H      -0.490139     -3.708081     -0.051517
  H      -1.432304     -2.256657      2.487146
  H      -3.666693     -2.296179      1.375010
  H      -2.909635     -2.799251     -0.139585
  H      -1.722621     -0.671524     -0.347718
  H      -1.971116     -0.306457      1.367867
  H      -4.334143      0.112174      2.221206
  H      -6.475199      1.228852      1.725368
  H      -6.752617      3.074739     -2.356920
  H      -8.939220      4.121002     -2.857495
  H     -10.946035      3.552041     -1.489683
  H     -10.737591      1.907520      0.374444
  H      -8.557489      0.837158      0.852825
  H      -5.569165      1.097160     -2.485031
  H      -3.406378      0.011608     -1.981080
  H      -7.915161     -3.191280      2.007095
  H      -6.499680     -2.237130      1.478686
  H      -7.707069     -1.523193      2.570898
  H      -5.731630     -2.081869      3.870130
  H      -7.933924     -4.138666      4.412296
  H      -7.988755     -2.447269      4.891973
  H      -6.223214     -2.706392      6.507888
  H      -5.601994     -4.143252      5.703063
  H      -7.495729     -6.140639      5.540829
  H      -8.656636     -7.649172      7.092374
  H      -8.445803     -9.001172      8.830334
  H      -9.576047    -10.547113     10.393244
  H     -11.028138     -9.651377     12.214551
  H     -11.339160     -7.187150     12.436171
  H     -10.248853     -5.645371     10.843733
  H      -8.331953     -4.689359     10.205728
  H      -7.203078     -3.163138      8.630674
  H      -0.563488     -4.423929      6.072454
  H      -0.810889     -4.249238      7.828945
  H      -0.929846     -5.852094      7.073591
  H      -2.753844     -3.442470      6.531125
  H      -3.685964     -3.976737      8.483192
  H      -4.549386     -5.143985      7.504804
  H      -2.112269     -5.727883      9.282362
  H      -2.942398     -6.953734      8.318657
  H      -3.553315     -4.376165     10.994191
  H      -5.276569     -4.608157     12.741970
  H      -7.043234     -8.723158     13.127979
  H      -8.836372     -8.912598     14.822718
  H      -9.975905     -6.865763     15.679956
  H      -9.307875     -4.627661     14.802045
  H      -7.534465     -4.443241     13.084806
  H      -6.636528     -8.263448     10.914982
  H      -4.897290     -8.036459      9.175660
  N      -3.311746     -2.430968      4.309517
  N      -3.297854     -1.264402      4.770071
  H      -2.705542     -0.631740      4.200843
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233125846654
  N      -2.137379     -4.170131      2.239506
  C      -2.115949     -5.370550      1.408124
  C      -2.549532     -6.567953      2.243616
  N      -3.771651     -6.233552      3.011345
  C      -4.990971     -6.204720      2.169688
  C      -6.029589     -5.276135      2.782479
  N      -5.396722     -4.030021      3.219653
  Mo     -3.475036     -4.116816      3.728932
  N      -3.036091     -5.098439      5.396961
  C      -2.989676     -6.558549      5.328268
  C      -3.932291     -7.052381      4.236520
  H      -3.317489     -7.013847      6.278692
  H      -1.959998     -6.927403      5.147961
  H      -4.968234     -6.917038      4.577807
  H      -3.777689     -8.124530      4.015543
  H      -6.807863     -5.088052      2.022548
  H      -6.544122     -5.786009      3.621800
  H      -4.695382     -5.814047      1.186312
  H      -5.395028     -7.223806      2.027112
  H      -1.102081     -5.580386      1.023606
  H      -2.766858     -5.268253      0.515051
  H      -1.761952     -6.796366      2.975288
  H      -2.710591     -7.464037      1.616757
  C      -0.328281     -3.125266      0.834031
  C      -1.630567     -2.935513      1.614994
  C      -2.725053     -2.253296      0.772252
  C      -2.446798     -0.774015      0.450146
  C      -3.723272     -0.036059      0.142064
  C      -4.602942      0.305879      1.181545
  C      -5.822971      0.920270      0.918720
  C      -6.216129      1.219181     -0.398404
  C      -7.522958      1.853857     -0.676126
  C      -7.672973      2.784811     -1.719416
  C      -8.907682      3.379782     -1.978077
  C     -10.022188      3.057805     -1.199122
  C      -9.888986      2.133875     -0.159472
  C      -8.654255      1.539138      0.098467
  C      -5.329984      0.887359     -1.436723
  C      -4.107382      0.270826     -1.169030
  C      -7.138261     -2.475723      2.319711
  C      -6.335364     -2.941184      3.540376
  C      -7.272244     -3.304196      4.710686
  C      -6.509482     -3.641971      6.000851
  C      -7.256764     -4.516306      6.971879
  C      -7.690175     -5.796211      6.589597
  C      -8.360312     -6.632916      7.475989
  C      -8.624205     -6.229712      8.797179
  C      -9.336224     -7.120876      9.737872
  C      -9.201634     -8.518819      9.653022
  C      -9.874469     -9.361808     10.536945
  C     -10.697197     -8.826643     11.530985
  C     -10.837609     -7.441023     11.631544
  C     -10.166240     -6.599674     10.746235
  C      -8.179816     -4.955257      9.186071
  C      -7.512150     -4.118928      8.291176
  C      -1.123549     -4.733431      6.947344
  C      -2.613078     -4.497618      6.671445
  C      -3.533297     -4.872865      7.866619
  C      -3.070130     -5.973412      8.839497
  C      -4.091433     -6.179240      9.928582
  C      -4.254024     -5.226711     10.946024
  C      -5.237130     -5.373096     11.920500
  C      -6.097100     -6.485925     11.921729
  C      -7.152611     -6.631239     12.946980
  C      -7.505153     -7.894141     13.453571
  C      -8.502405     -8.027127     14.418518
  C      -9.172131     -6.899896     14.900444
  C      -8.834387     -5.637442     14.405754
  C      -7.836840     -5.505483     13.440413
  C      -5.924493     -7.446476     10.912522
  C      -4.945056     -7.289688      9.932798
  H       0.429440     -3.633758      1.447971
  H       0.075822     -2.145979      0.540576
  H      -0.481683     -3.708873     -0.086008
  H      -1.414129     -2.252538      2.453402
  H      -3.656238     -2.310630      1.356780
  H      -2.905741     -2.813174     -0.161253
  H      -1.740115     -0.678017     -0.388126
  H      -1.965711     -0.312333      1.330396
  H      -4.326120      0.081876      2.215962
  H      -6.476745      1.191997      1.749613
  H      -6.803435      3.063020     -2.317986
  H      -8.997976      4.106891     -2.787357
  H     -10.987977      3.524149     -1.400975
  H     -10.754730      1.867857      0.450067
  H      -8.566939      0.800066      0.897294
  H      -5.614833      1.089877     -2.471089
  H      -3.442484      0.010531     -1.996656
  H      -7.880377     -3.222561      1.999629
  H      -6.469327     -2.259817      1.475013
  H      -7.685155     -1.552529      2.562048
  H      -5.706453     -2.098162      3.864367
  H      -7.907328     -4.155231      4.414673
  H      -7.960652     -2.461928      4.887030
  H      -6.186709     -2.715506      6.499472
  H      -5.582792     -4.166779      5.708444
  H      -7.505539     -6.142607      5.569146
  H      -8.704339     -7.610253      7.131934
  H      -8.539830     -8.948677      8.898849
  H      -9.746228    -10.443065     10.455675
  H     -11.218086     -9.484588     12.228572
  H     -11.470497     -7.010319     12.409087
  H     -10.299334     -5.519576     10.825729
  H      -8.331198     -4.625208     10.215226
  H      -7.164895     -3.139292      8.628839
  H      -0.529494     -4.364632      6.099155
  H      -0.805772     -4.192870      7.851531
  H      -0.888452     -5.797609      7.095875
  H      -2.741726     -3.417659      6.520574
  H      -3.692754     -3.959816      8.462666
  H      -4.525309     -5.141615      7.473643
  H      -2.105537     -5.685972      9.287020
  H      -2.902548     -6.925670      8.313382
  H      -3.592060     -4.357161     10.978230
  H      -5.324494     -4.625753     12.711666
  H      -6.977884     -8.780216     13.095495
  H      -8.757310     -9.018526     14.798184
  H      -9.953804     -7.004607     15.655029
  H      -9.358149     -4.750061     14.766836
  H      -7.598018     -4.517346     13.041949
  H      -6.594636     -8.306710     10.871493
  H      -4.848585     -8.040583      9.144155
  N      -3.281927     -2.425061      4.284291
  N      -3.271796     -1.254470      4.733237
  H      -2.671637     -0.629048      4.165261
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.232858480565
  N      -2.110989     -4.189482      2.237352
  C      -2.104697     -5.389658      1.405118
  C      -2.557073     -6.581542      2.238558
  N      -3.780029     -6.231131      2.997696
  C      -4.991010     -6.182096      2.145348
  C      -6.020927     -5.239760      2.752064
  N      -5.373908     -4.003631      3.197269
  Mo     -3.457036     -4.118448      3.719155
  N      -3.045841     -5.108063      5.389075
  C      -3.023681     -6.569224      5.321289
  C      -3.964645     -7.048089      4.221056
  H      -3.367823     -7.017709      6.268845
  H      -1.998767     -6.955474      5.150632
  H      -5.001490     -6.896604      4.553801
  H      -3.825234     -8.122445      4.000945
  H      -6.790599     -5.038655      1.986891
  H      -6.548751     -5.744134      3.586207
  H      -4.681039     -5.793182      1.165797
  H      -5.409165     -7.194475      1.995962
  H      -1.093152     -5.613645      1.022574
  H      -2.752422     -5.277708      0.511020
  H      -1.777338     -6.818346      2.975670
  H      -2.724256     -7.476212      1.611337
  C      -0.309068     -3.152026      0.814196
  C      -1.603365     -2.958473      1.607492
  C      -2.706649     -2.273599      0.779598
  C      -2.438676     -0.790877      0.467308
  C      -3.724241     -0.061123      0.180872
  C      -4.592111      0.264718      1.234853
  C      -5.824055      0.863247      0.993250
  C      -6.240340      1.163531     -0.316233
  C      -7.559839      1.780789     -0.571311
  C      -7.738437      2.716079     -1.606203
  C      -8.985209      3.294048     -1.843445
  C     -10.083395      2.950270     -1.051022
  C      -9.921706      2.021933     -0.019349
  C      -8.674888      1.444353      0.217317
  C      -5.365546      0.848870     -1.369213
  C      -4.131891      0.246038     -1.122927
  C      -7.105260     -2.435822      2.300082
  C      -6.301511     -2.904659      3.518938
  C      -7.238581     -3.256941      4.693270
  C      -6.478252     -3.588752      5.986415
  C      -7.221240     -4.472822      6.951574
  C      -7.639549     -5.755290      6.562291
  C      -8.304147     -6.602719      7.441951
  C      -8.580938     -6.206898      8.762834
  C      -9.296124     -7.105415      9.694193
  C      -9.152128     -8.502091      9.607148
  C      -9.829486     -9.351614     10.481242
  C     -10.666960     -8.824373     11.466918
  C     -10.818058     -7.440129     11.568643
  C     -10.141517     -6.592335     10.693757
  C      -8.151213     -4.929647      9.158900
  C      -7.487167     -4.083221      8.270922
  C      -1.122122     -4.764917      6.932735
  C      -2.610277     -4.513510      6.662280
  C      -3.532345     -4.877375      7.859341
  C      -3.076902     -5.973562      8.839910
  C      -4.103541     -6.168545      9.925027
  C      -4.276851     -5.203314     10.928390
  C      -5.269123     -5.337624     11.894342
  C      -6.126646     -6.451348     11.901895
  C      -7.193116     -6.583769     12.916439
  C      -7.549752     -7.839328     13.435733
  C      -8.556014     -7.960042     14.391981
  C      -9.231028     -6.827626     14.851981
  C      -8.890440     -5.572463     14.343137
  C      -7.883606     -5.452742     13.386849
  C      -5.941667     -7.425572     10.908435
  C      -4.954214     -7.280154      9.936202
  H       0.452706     -3.662766      1.421157
  H       0.095441     -2.174265      0.516169
  H      -0.473267     -3.735663     -0.103872
  H      -1.377818     -2.277177      2.444719
  H      -3.631128     -2.337032      1.374474
  H      -2.897090     -2.827307     -0.155557
  H      -1.740675     -0.682577     -0.376461
  H      -1.953318     -0.334603      1.347699
  H      -4.296987      0.038345      2.263634
  H      -6.469014      1.122367      1.834815
  H      -6.881768      3.011279     -2.214800
  H      -9.097797      4.024978     -2.646480
  H     -11.058687      3.403147     -1.236148
  H     -10.774477      1.739204      0.600614
  H      -8.565054      0.701521      1.009901
  H      -5.668602      1.052507     -2.398024
  H      -3.476645     -0.002723     -1.961505
  H      -7.860445     -3.173600      1.990193
  H      -6.438872     -2.235740      1.449349
  H      -7.636842     -1.503121      2.539705
  H      -5.663972     -2.066233      3.837572
  H      -7.875266     -4.108263      4.402142
  H      -7.925620     -2.412698      4.864823
  H      -6.165917     -2.660468      6.487991
  H      -5.546469     -4.105236      5.699266
  H      -7.447239     -6.095271      5.541252
  H      -8.636292     -7.581483      7.091424
  H      -8.479209     -8.925718      8.859568
  H      -9.693843    -10.431733     10.398621
  H     -11.192122     -9.487348     12.156274
  H     -11.464347     -7.015706     12.338344
  H     -10.283465     -5.513527     10.773388
  H      -8.314288     -4.603580     10.187601
  H      -7.153286     -3.100764      8.613473
  H      -0.527930     -4.407695      6.079920
  H      -0.794163     -4.222921      7.832299
  H      -0.898491     -5.830539      7.086276
  H      -2.727464     -3.432269      6.511802
  H      -3.687060     -3.960005      8.449628
  H      -4.525912     -5.142503      7.467394
  H      -2.113710     -5.686548      9.290135
  H      -2.910174     -6.929347      8.320852
  H      -3.618124     -4.331811     10.954490
  H      -5.365936     -4.579594     12.673977
  H      -7.017346     -8.728986     13.096128
  H      -8.813178     -8.945738     14.782734
  H     -10.019476     -6.922669     15.599928
  H      -9.418343     -4.681247     14.686867
  H      -7.641483     -4.470489     12.978053
  H      -6.608913     -8.287308     10.872514
  H      -4.849077     -8.041297      9.158727
  N      -3.245938     -2.429841      4.276755
  N      -3.154399     -1.290138      4.780387
  H      -2.571930     -0.661197      4.205502
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233121507606
  N      -2.135910     -4.183003      2.244889
  C      -2.123473     -5.385149      1.415522
  C      -2.571483     -6.576762      2.251722
  N      -3.795092     -6.230080      3.011452
  C      -5.008336     -6.188751      2.161802
  C      -6.041517     -5.250196      2.768506
  N      -5.399417     -4.009864      3.209490
  Mo     -3.481100     -4.114643      3.727608
  N      -3.061558     -5.099046      5.398950
  C      -3.030757     -6.559922      5.333291
  C      -3.972027     -7.045556      4.236668
  H      -3.369480     -7.009350      6.282528
  H      -2.004088     -6.940231      5.160037
  H      -5.008677     -6.899158      4.571803
  H      -3.827267     -8.119571      4.018300
  H      -6.813825     -5.054721      2.004485
  H      -6.565200     -5.755198      3.604919
  H      -4.702484     -5.800123      1.180770
  H      -5.421650     -7.203569      2.015427
  H      -1.110503     -5.605707      1.034670
  H      -2.770391     -5.278199      0.520189
  H      -1.790014     -6.809467      2.988474
  H      -2.735960     -7.473149      1.626161
  C      -0.325350     -3.149829      0.831952
  C      -1.624822     -2.952641      1.615967
  C      -2.719556     -2.267181      0.776465
  C      -2.439401     -0.788195      0.455992
  C      -3.716157     -0.049523      0.151766
  C      -4.591451      0.293474      1.194383
  C      -5.813097      0.906280      0.935826
  C      -6.212063      1.202848     -0.380005
  C      -7.520667      1.835761     -0.652973
  C      -7.676156      2.765482     -1.696578
  C      -8.912541      3.358751     -1.950664
  C     -10.023303      3.036236     -1.166699
  C      -9.884653      2.113545     -0.126648
  C      -8.648242      1.520570      0.126772
  C      -5.330195      0.870025     -1.421623
  C      -4.106279      0.254441     -1.158235
  C      -7.134139     -2.446870      2.310888
  C      -6.331165     -2.914905      3.530584
  C      -7.268230     -3.272572      4.702578
  C      -6.506568     -3.605653      5.994564
  C      -7.246853     -4.492162      6.959623
  C      -7.663085     -5.775466      6.570324
  C      -8.322439     -6.625759      7.451601
  C      -8.594700     -6.232313      8.774035
  C      -9.298436     -7.136529      9.708563
  C      -9.146295     -8.532218      9.618073
  C      -9.811490     -9.387322     10.496152
  C     -10.643843     -8.866818     11.489873
  C     -10.802027     -7.483601     11.595725
  C     -10.138304     -6.630203     10.716244
  C      -8.168058     -4.953885      9.169814
  C      -7.509504     -4.104639      8.280324
  C      -1.140135     -4.743643      6.941108
  C      -2.629748     -4.500335      6.671559
  C      -3.547261     -4.869476      7.870851
  C      -3.082938     -5.966946      8.846413
  C      -4.102353     -6.169875      9.937532
  C      -4.268801     -5.211088     10.948454
  C      -5.251535     -5.354480     11.923471
  C      -6.106514     -6.470855     11.932358
  C      -7.162723     -6.612937     12.957070
  C      -7.509928     -7.873212     13.472928
  C      -8.507847     -8.003335     14.437246
  C      -9.184057     -6.875821     14.908805
  C      -8.851917     -5.616025     14.404525
  C      -7.853254     -5.486879     13.440234
  C      -5.929216     -7.438010     10.930431
  C      -4.950795     -7.283858      9.949690
  H       0.431839     -3.659987      1.445129
  H       0.082234     -2.173185      0.534555
  H      -0.483857     -3.735375     -0.085936
  H      -1.403656     -2.269117      2.452612
  H      -3.648874     -2.322256      1.364436
  H      -2.905390     -2.825610     -0.156836
  H      -1.733466     -0.691409     -0.382746
  H      -1.957392     -0.328675      1.336766
  H      -4.310136      0.070739      2.227830
  H      -6.463517      1.179050      1.768980
  H      -6.809400      3.044133     -2.298877
  H      -9.007128      4.084962     -2.760256
  H     -10.990468      3.501184     -1.364904
  H     -10.747523      1.847285      0.486784
  H      -8.556605      0.782350      0.925906
  H      -5.619729      1.070723     -2.455007
  H      -3.444736     -0.006902     -1.988181
  H      -7.884377     -3.187875      1.996467
  H      -6.466315     -2.240578      1.462824
  H      -7.671391     -1.517621      2.551664
  H      -5.697341     -2.074712      3.852206
  H      -7.902686     -4.124860      4.408976
  H      -7.957493     -2.430402      4.875835
  H      -6.195631     -2.677329      6.497201
  H      -5.573178     -4.119885      5.705232
  H      -7.472655     -6.114500      5.548532
  H      -8.651699     -7.605978      7.101686
  H      -8.476800     -8.950855      8.864438
  H      -9.669485    -10.466472     10.410526
  H     -11.158841     -9.534246     12.182790
  H     -11.442553     -7.064016     12.372996
  H     -10.285520     -5.552294     10.799840
  H      -8.326746     -4.629912     10.199834
  H      -7.175098     -3.122411      8.623361
  H      -0.548418     -4.381998      6.088235
  H      -0.814719     -4.200888      7.841238
  H      -0.910331     -5.808397      7.093075
  H      -2.752901     -3.419750      6.520523
  H      -3.703049     -3.953920      8.463996
  H      -4.541333     -5.137376      7.482274
  H      -2.117941     -5.678133      9.291939
  H      -2.915946     -6.920668      8.323025
  H      -3.611051     -4.338293     10.974389
  H      -5.342584     -4.601718     12.709042
  H      -6.977417     -8.759276     13.123086
  H      -8.758157     -8.992703     14.824686
  H      -9.966414     -6.978308     15.662790
  H      -9.380630     -4.728529     14.757671
  H      -7.618251     -4.500949     13.034620
  H      -6.595665     -8.301070     10.895151
  H      -4.851121     -8.039850      9.166348
  N      -3.275062     -2.424756      4.283456
  N      -3.251048     -1.258859      4.738474
  H      -2.673831     -0.629411      4.154612
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233144305314
  N      -2.131852     -4.159228      2.238823
  C      -2.102812     -5.355391      1.401723
  C      -2.530472     -6.559366      2.230445
  N      -3.754206     -6.233939      2.999410
  C      -4.973320     -6.207392      2.157225
  C      -6.016340     -5.286469      2.774002
  N      -5.390043     -4.038948      3.215796
  Mo     -3.468957     -4.119801      3.728612
  N      -3.028727     -5.107921      5.392591
  C      -2.973769     -6.567026      5.315228
  C      -3.912721     -7.059921      4.220054
  H      -3.298692     -7.030109      6.262755
  H      -1.942043     -6.929071      5.132489
  H      -4.949664     -6.930718      4.560289
  H      -3.752781     -8.130066      3.993324
  H      -6.795949     -5.099572      2.015131
  H      -6.527720     -5.802494      3.611515
  H      -4.679442     -5.811782      1.175359
  H      -5.372449     -7.227873      2.011065
  H      -1.087397     -5.557141      1.017034
  H      -2.753989     -5.252239      0.508949
  H      -1.742358     -6.788333      2.961304
  H      -2.687860     -7.452929      1.599114
  C      -0.322795     -3.099865      0.843960
  C      -1.628824     -2.919644      1.620537
  C      -2.723440     -2.240051      0.775823
  C      -2.450573     -0.758491      0.458739
  C      -3.728612     -0.024489      0.147723
  C      -4.613779      0.311070      1.184494
  C      -5.834575      0.922448      0.918647
  C      -6.223163      1.224335     -0.399053
  C      -7.530990      1.855279     -0.680238
  C      -7.679805      2.789517     -1.720715
  C      -8.915574      3.380785     -1.982640
  C     -10.032248      3.051628     -1.209937
  C      -9.900221      2.124300     -0.173141
  C      -8.664420      1.533352      0.088105
  C      -5.331671      0.898942     -1.434633
  C      -4.108119      0.285666     -1.163851
  C      -7.137105     -2.491964      2.314295
  C      -6.334705     -2.954725      3.536031
  C      -7.272355     -3.321990      4.704946
  C      -6.509343     -3.660083      5.994997
  C      -7.258769     -4.526801      6.971298
  C      -7.699838     -5.806120      6.595837
  C      -8.371605     -6.635337      7.487890
  C      -8.628388     -6.225528      8.808497
  C      -9.341518     -7.108884      9.755590
  C      -9.216258     -8.507844      9.674851
  C      -9.890074     -9.343616     10.564762
  C     -10.704664     -8.799857     11.560672
  C     -10.836597     -7.413057     11.656603
  C     -10.164237     -6.579001     10.765451
  C      -8.176987     -4.951350      9.190047
  C      -7.509120     -4.121827      8.289147
  C      -1.120999     -4.746154      6.949827
  C      -2.610066     -4.511697      6.670627
  C      -3.533890     -4.891621      7.861613
  C      -3.076647     -5.997099      8.831663
  C      -4.098038     -6.196948      9.921533
  C      -4.248312     -5.247930     10.943966
  C      -5.230852     -5.388481     11.919613
  C      -6.103674     -6.490841     11.916039
  C      -7.157861     -6.629998     12.943221
  C      -7.527182     -7.891772     13.439730
  C      -8.521767     -8.018238     14.408173
  C      -9.171135     -6.885549     14.904280
  C      -8.816865     -5.624055     14.419205
  C      -7.822748     -5.498676     13.449859
  C      -5.944283     -7.447657     10.901145
  C      -4.964252     -7.297417      9.921117
  H       0.434443     -3.607910      1.458853
  H       0.077928     -2.117266      0.556932
  H      -0.469775     -3.679730     -0.079506
  H      -1.418635     -2.239049      2.462466
  H      -3.656797     -2.303816      1.356100
  H      -2.897168     -2.798012     -0.160116
  H      -1.741542     -0.657478     -0.376846
  H      -1.974370     -0.297147      1.341716
  H      -4.340702      0.084485      2.219231
  H      -6.492544      1.188958      1.747782
  H      -6.808929      3.073394     -2.314544
  H      -9.004906      4.110602     -2.789598
  H     -10.998756      3.515113     -1.414490
  H     -10.767466      1.852512      0.431560
  H      -8.578043      0.791729      0.884685
  H      -5.612581      1.103878     -2.469533
  H      -3.439128      0.030540     -1.989646
  H      -7.871727     -3.244095      1.989420
  H      -6.467332     -2.267474      1.472635
  H      -7.692888     -1.574447      2.557632
  H      -5.709554     -2.109528      3.861583
  H      -7.906163     -4.173299      4.407426
  H      -7.961445     -2.480509      4.882066
  H      -6.180098     -2.733957      6.489874
  H      -5.586895     -4.190895      5.700925
  H      -7.519616     -6.157455      5.576356
  H      -8.722659     -7.612158      7.149701
  H      -8.560062     -8.943529      8.919208
  H      -9.769355    -10.425927     10.486909
  H     -11.226469     -9.451947     12.262894
  H     -11.464299     -6.976309     12.434882
  H     -10.290823     -5.497875     10.840728
  H      -8.324396     -4.616140     10.218084
  H      -7.157842     -3.141654      8.620972
  H      -0.524581     -4.370296      6.106561
  H      -0.807691     -4.211111      7.858823
  H      -0.883982     -5.810649      7.092150
  H      -2.739938     -3.431466      6.523530
  H      -3.692618     -3.981007      8.461323
  H      -4.525190     -5.156808      7.464644
  H      -2.109690     -5.716625      9.278334
  H      -2.915799     -6.949540      8.304083
  H      -3.576757     -4.386153     10.979203
  H      -5.308160     -4.644572     12.715015
  H      -7.014642     -8.782232     13.071703
  H      -8.789627     -9.008790     14.780323
  H      -9.950201     -6.985123     15.661919
  H      -9.324874     -4.732182     14.791041
  H      -7.570677     -4.510851     13.059630
  H      -6.623785     -8.300042     10.857081
  H      -4.877454     -8.045284      9.128544
  N      -3.282804     -2.429723      4.291181
  N      -3.269380     -1.266089      4.756946
  H      -2.678831     -0.629942      4.191333
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233155807851
  N      -2.130545     -4.167287      2.241835
  C      -2.107509     -5.366003      1.408004
  C      -2.542357     -6.565254      2.240096
  N      -3.766570     -6.232672      3.005172
  C      -4.983409     -6.202589      2.160038
  C      -6.023563     -5.275376      2.772242
  N      -5.392239     -4.028794      3.210264
  Mo     -3.472929     -4.116426      3.727269
  N      -3.043436     -5.100724      5.396203
  C      -2.993587     -6.560621      5.324382
  C      -3.931156     -7.054068      4.228149
  H      -3.323298     -7.018496      6.272743
  H      -1.962571     -6.926881      5.146455
  H      -4.968686     -6.921132      4.565436
  H      -3.773885     -8.125488      4.005616
  H      -6.801560     -5.088033      2.011896
  H      -6.537938     -5.786120      3.611177
  H      -4.685362     -5.810010      1.178181
  H      -5.386931     -7.221474      2.014534
  H      -1.093006     -5.574795      1.024623
  H      -2.757149     -5.261931      0.514241
  H      -1.756695     -6.794575      2.973494
  H      -2.701292     -7.460301      1.611234
  C      -0.320907     -3.117105      0.840674
  C      -1.625470     -2.931250      1.618802
  C      -2.720098     -2.251492      0.774381
  C      -2.444982     -0.771269      0.453874
  C      -3.722976     -0.035834      0.146624
  C      -4.602154      0.304914      1.186748
  C      -5.823824      0.916310      0.924940
  C      -6.219109      1.213423     -0.391882
  C      -7.527745      1.844697     -0.668534
  C      -7.681295      2.774671     -1.712179
  C      -8.917774      3.366279     -1.969802
  C     -10.030522      3.041838     -1.189451
  C      -9.893791      2.118863     -0.149406
  C      -8.657291      1.527525      0.107521
  C      -5.333426      0.882925     -1.430938
  C      -4.109235      0.269244     -1.164227
  C      -7.132342     -2.477310      2.302512
  C      -6.332637     -2.939838      3.526226
  C      -7.272229     -3.302135      4.694584
  C      -6.511424     -3.638232      5.986100
  C      -7.259456     -4.510501      6.958272
  C      -7.699293     -5.788223      6.576270
  C      -8.367196     -6.624085      7.465019
  C      -8.622567     -6.222106      8.788280
  C      -9.331816     -7.112631      9.731611
  C      -9.202414     -8.510772      9.643409
  C      -9.872864     -9.353220     10.529605
  C     -10.687982     -8.817202     11.529317
  C     -10.823500     -7.431375     11.633049
  C     -10.154293     -6.590627     10.745690
  C      -8.172845     -4.949252      9.176305
  C      -7.507461     -4.113755      8.279075
  C      -1.133690     -4.735894      6.950347
  C      -2.623145     -4.501816      6.672591
  C      -3.544712     -4.879663      7.866025
  C      -3.084056     -5.982964      8.836910
  C      -4.103670     -6.185528      9.928064
  C      -4.256666     -5.235851     10.949580
  C      -5.236807     -5.379896     11.927194
  C      -6.103789     -6.486987     11.927025
  C      -7.155143     -6.630511     12.956620
  C      -7.514937     -7.893625     13.456765
  C      -8.506378     -8.024667     14.427768
  C      -9.162505     -6.895219     14.922463
  C      -8.817960     -5.632575     14.433664
  C      -7.826553     -5.502595     13.462059
  C      -5.941523     -7.444239     10.913063
  C      -4.964441     -7.290187      9.930806
  H       0.436620     -3.624114      1.456055
  H       0.081344     -2.136581      0.548760
  H      -0.470756     -3.700462     -0.080084
  H      -1.412931     -2.248257      2.458119
  H      -3.652224     -2.311531      1.357232
  H      -2.897626     -2.811245     -0.159753
  H      -1.738430     -0.672809     -0.384148
  H      -1.965106     -0.309525      1.334672
  H      -4.323741      0.082143      2.220964
  H      -6.477170      1.187177      1.756384
  H      -6.813197      3.054861     -2.311838
  H      -9.010810      4.092714     -2.779378
  H     -10.997702      3.505515     -1.390510
  H     -10.758104      1.850963      0.461262
  H      -8.567207      0.789166      0.906704
  H      -5.619884      1.084078     -2.465083
  H      -3.444770      0.009843     -1.992411
  H      -7.871610     -3.226078      1.980446
  H      -6.460990     -2.260697      1.459957
  H      -7.682317     -1.555240      2.542054
  H      -5.705255     -2.095802      3.850557
  H      -7.905933     -4.153911      4.397886
  H      -7.961632     -2.460323      4.869064
  H      -6.188539     -2.711083      6.483379
  H      -5.584854     -4.163871      5.695482
  H      -7.520845     -6.133599      5.554417
  H      -8.716410     -7.599689      7.121510
  H      -8.546320     -8.941322      8.884706
  H      -9.748774    -10.434711     10.445650
  H     -11.207334     -9.474658     12.228428
  H     -11.451416     -7.000256     12.414314
  H     -10.283955     -5.510319     10.827406
  H      -8.318323     -4.619765     10.206477
  H      -7.155665     -3.135584      8.616147
  H      -0.538629     -4.363537      6.104485
  H      -0.818461     -4.197515      7.856718
  H      -0.897017     -5.800037      7.096177
  H      -2.752938     -3.421774      6.523534
  H      -3.703135     -3.967941      8.464300
  H      -4.536758     -5.146088      7.471681
  H      -2.117531     -5.699887      9.282839
  H      -2.921342     -6.935385      8.309792
  H      -3.589260     -4.370674     10.982650
  H      -5.316470     -4.635276     12.721705
  H      -6.997073     -8.781384     13.089590
  H      -8.766655     -9.016203     14.802884
  H      -9.939381     -6.998366     15.681984
  H      -9.331321     -4.743354     14.804670
  H      -7.581652     -4.513963     13.069073
  H      -6.617066     -8.299934     10.871261
  H      -4.875529     -8.038659      9.139007
  N      -3.282132     -2.425378      4.284886
  N      -3.248877     -1.268848      4.764358
  H      -2.664129     -0.631978      4.195169
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233168444986
  N      -2.116978     -4.164160      2.240667
  C      -2.095741     -5.360661      1.403630
  C      -2.531174     -6.561749      2.232741
  N      -3.754749     -6.230617      2.999538
  C      -4.972658     -6.198358      2.155997
  C      -6.011680     -5.271626      2.770948
  N      -5.379073     -4.025778      3.209162
  Mo     -3.460024     -4.115592      3.725696
  N      -3.031822     -5.103289      5.392865
  C      -2.980218     -6.563070      5.317453
  C      -3.917632     -7.055128      4.220640
  H      -3.308570     -7.023442      6.265003
  H      -1.948788     -6.927450      5.138121
  H      -4.955189     -6.924817      4.558755
  H      -3.758857     -8.125742      3.995315
  H      -6.790849     -5.083326      2.012058
  H      -6.524865     -5.783012      3.610293
  H      -4.675522     -5.804098      1.174527
  H      -5.376914     -7.216771      2.009117
  H      -1.081835     -5.569500      1.018735
  H      -2.746012     -5.253526      0.510674
  H      -1.745180     -6.793380      2.965101
  H      -2.690995     -7.455024      1.601634
  C      -0.309036     -3.108001      0.841085
  C      -1.614172     -2.926554      1.619356
  C      -2.710914     -2.249150      0.775889
  C      -2.443408     -0.766499      0.460533
  C      -3.725852     -0.037294      0.157201
  C      -4.607614      0.291476      1.199028
  C      -5.833914      0.894869      0.940307
  C      -6.231240      1.196033     -0.375000
  C      -7.544715      1.818530     -0.648636
  C      -7.705359      2.752718     -1.687433
  C      -8.946453      3.335752     -1.942332
  C     -10.056842      2.998387     -1.164053
  C      -9.913050      2.071208     -0.128761
  C      -8.671927      1.488424      0.125447
  C      -5.342996      0.877641     -1.415690
  C      -4.114398      0.271497     -1.152118
  C      -7.111435     -2.468728      2.296510
  C      -6.317439     -2.934460      3.522729
  C      -7.261562     -3.294904      4.687764
  C      -6.505334     -3.634734      5.980858
  C      -7.261011     -4.500235      6.953253
  C      -7.715200     -5.772911      6.570968
  C      -8.388548     -6.603142      7.460900
  C      -8.635142     -6.200418      8.785638
  C      -9.348004     -7.086079      9.730771
  C      -9.230957     -8.485218      9.640192
  C      -9.904451     -9.323147     10.528314
  C     -10.710179     -8.781514     11.532619
  C     -10.833061     -7.394720     11.639013
  C     -10.160946     -6.558448     10.749571
  C      -8.172055     -4.932311      9.173602
  C      -7.501286     -4.102423      8.275246
  C      -1.125005     -4.743863      6.952044
  C      -2.613568     -4.507487      6.671540
  C      -3.537706     -4.886538      7.862591
  C      -3.081828     -5.993830      8.831230
  C      -4.103294     -6.195075      9.921071
  C      -4.251080     -5.249037     10.946683
  C      -5.232312     -5.391667     11.923513
  C      -6.106030     -6.493514     11.918174
  C      -7.158078     -6.635498     12.947414
  C      -7.526089     -7.898979     13.440862
  C      -8.517871     -8.028749     14.411791
  C      -9.166082     -6.897568     14.913034
  C      -8.813296     -5.634533     14.431045
  C      -7.821603     -5.505845     13.459500
  C      -5.949568     -7.446820     10.899525
  C      -4.970971     -7.294421      9.918433
  H       0.449874     -3.613747      1.455804
  H       0.090682     -2.126113      0.550383
  H      -0.457370     -3.690508     -0.080422
  H      -1.403788     -2.244096      2.459616
  H      -3.643351     -2.315438      1.357612
  H      -2.884869     -2.806946     -0.160098
  H      -1.738047     -0.661057     -0.377671
  H      -1.965338     -0.305533      1.342753
  H      -4.327973      0.064621      2.232054
  H      -6.489616      1.156167      1.772991
  H      -6.839275      3.042893     -2.285276
  H      -9.045025      4.065622     -2.748138
  H     -11.027692      3.455287     -1.362980
  H     -10.775404      1.793313      0.480243
  H      -8.576124      0.746657      0.920782
  H      -5.631087      1.081936     -2.448768
  H      -3.448136      0.020901     -1.981594
  H      -7.850370     -3.215845      1.969807
  H      -6.435993     -2.251681      1.457271
  H      -7.661225     -1.546293      2.535293
  H      -5.689068     -2.092215      3.849821
  H      -7.897301     -4.144289      4.388425
  H      -7.948621     -2.450961      4.861474
  H      -6.177207     -2.709045      6.477463
  H      -5.581360     -4.166633      5.692878
  H      -7.542985     -6.118877      5.548241
  H      -8.748722     -7.574842      7.117571
  H      -8.582303     -8.920511      8.877809
  H      -9.790006    -10.405555     10.442380
  H     -11.231761     -9.435462     12.233383
  H     -11.453394     -6.959404     12.424003
  H     -10.280627     -5.477158     10.833585
  H      -8.310338     -4.602803     10.204763
  H      -7.138488     -3.128280      8.612400
  H      -0.527386     -4.369220      6.108969
  H      -0.811365     -4.208899      7.861009
  H      -0.889893     -5.808804      7.094856
  H      -2.741930     -3.426964      6.524434
  H      -3.694715     -3.976098      8.463245
  H      -4.529725     -5.149113      7.465777
  H      -2.114687     -5.715485      9.278817
  H      -2.922260     -6.945705      8.302176
  H      -3.578572     -4.387933     10.983788
  H      -5.307737     -4.650176     12.721353
  H      -7.014286     -8.788169     13.068556
  H      -8.784683     -9.020610     14.781560
  H      -9.943232     -6.999665     15.672483
  H      -9.320490     -4.743923     14.807298
  H      -7.570356     -4.516708     13.071635
  H      -6.630641     -8.297955     10.853259
  H      -4.886499     -8.039721      9.123161
  N      -3.268891     -2.425736      4.286528
  N      -3.245214     -1.264817      4.757238
  H      -2.656708     -0.630458      4.188393
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233174579012
  N      -2.122057     -4.162382      2.237850
  C      -2.093857     -5.358530      1.400544
  C      -2.520722     -6.562297      2.230183
  N      -3.745621     -6.239335      2.998317
  C      -4.964873     -6.218040      2.156408
  C      -6.009736     -5.298172      2.771510
  N      -5.385925     -4.046112      3.204407
  Mo     -3.466639     -4.120944      3.721676
  N      -3.033252     -5.102655      5.391010
  C      -2.967399     -6.561972      5.316539
  C      -3.900226     -7.064007      4.220394
  H      -3.290727     -7.024968      6.264418
  H      -1.932571     -6.916404      5.136898
  H      -4.938930     -6.943571      4.558531
  H      -3.731190     -8.133250      3.996065
  H      -6.792640     -5.118512      2.014370
  H      -6.516207     -5.811266      3.613902
  H      -4.672236     -5.823140      1.173838
  H      -5.361432     -7.239818      2.012027
  H      -1.078812     -5.560946      1.015203
  H      -2.745266     -5.255473      0.507945
  H      -1.732396     -6.788844      2.961642
  H      -2.675483     -7.456629      1.599319
  C      -0.312356     -3.101212      0.845135
  C      -1.620300     -2.922882      1.619444
  C      -2.714821     -2.245543      0.772943
  C      -2.443876     -0.763611      0.456634
  C      -3.723699     -0.030219      0.152219
  C      -4.604020      0.304149      1.193453
  C      -5.826720      0.914419      0.933837
  C      -6.222002      1.216721     -0.381825
  C      -7.531411      1.847354     -0.656283
  C      -7.685953      2.781157     -1.696363
  C      -8.923080      3.372299     -1.951847
  C     -10.035538      3.043650     -1.172847
  C      -9.897827      2.116915     -0.136308
  C      -8.660681      1.526002      0.118456
  C      -5.335342      0.892214     -1.421969
  C      -4.110113      0.279713     -1.157460
  C      -7.126404     -2.503569      2.283894
  C      -6.332332     -2.960515      3.513285
  C      -7.276405     -3.324765      4.677088
  C      -6.519724     -3.658888      5.971296
  C      -7.273762     -4.520971      6.948217
  C      -7.732038     -5.793642      6.570836
  C      -8.402540     -6.620730      7.465923
  C      -8.641920     -6.214693      8.790925
  C      -9.351237     -7.097480      9.741444
  C      -9.235822     -8.496917      9.653648
  C      -9.906112     -9.332149     10.546732
  C     -10.706942     -8.787480     11.553260
  C     -10.828168     -7.400345     11.656907
  C     -10.159218     -6.566761     10.762574
  C      -8.175445     -4.946273      9.173752
  C      -7.507701     -4.119498      8.270291
  C      -1.133443     -4.726233      6.955048
  C      -2.622845     -4.501589      6.669760
  C      -3.547082     -4.884047      7.859645
  C      -3.086893     -5.986346      8.831963
  C      -4.107465     -6.187747      9.922590
  C      -4.254997     -5.241218     10.947766
  C      -5.234324     -5.384667     11.926356
  C      -6.106388     -6.487808     11.923276
  C      -7.154767     -6.631602     12.956088
  C      -7.519483     -7.895782     13.450100
  C      -8.506598     -8.027211     14.425496
  C      -9.153439     -6.897064     14.930738
  C      -8.804120     -5.633396     14.448075
  C      -7.817060     -5.503037     13.472071
  C      -5.950895     -7.441021     10.904308
  C      -4.974093     -7.287895      9.921563
  H       0.445353     -3.606738      1.461511
  H       0.086701     -2.118208      0.557236
  H      -0.456792     -3.682525     -0.077749
  H      -1.413560     -2.240903      2.460960
  H      -3.648679     -2.310441      1.352516
  H      -2.886821     -2.804000     -0.162980
  H      -1.738143     -0.660825     -0.381583
  H      -1.964365     -0.303169      1.338344
  H      -4.325762      0.077250      2.226839
  H      -6.480943      1.180423      1.766174
  H      -6.818057      3.064645     -2.294772
  H      -9.016854      4.101724     -2.758634
  H     -11.003262      3.506975     -1.372149
  H     -10.761902      1.845793      0.473288
  H      -8.569792      0.784806      0.914902
  H      -5.621857      1.097422     -2.455309
  H      -3.444737      0.025237     -1.986462
  H      -7.857064     -3.257966      1.955280
  H      -6.450015     -2.281170      1.446906
  H      -7.685699     -1.586073      2.519568
  H      -5.710679     -2.113073      3.839747
  H      -7.907241     -4.177859      4.377878
  H      -7.968117     -2.484282      4.848973
  H      -6.192458     -2.730715      6.463883
  H      -5.594917     -4.190393      5.684842
  H      -7.565277     -6.142111      5.548084
  H      -8.766445     -7.592471      7.126697
  H      -8.591031     -8.934680      8.889381
  H      -9.792876    -10.414833     10.462856
  H     -11.226040     -9.439309     12.257828
  H     -11.444738     -6.962643     12.443530
  H     -10.277678     -5.485179     10.844614
  H      -8.308904     -4.613884     10.204636
  H      -7.142541     -3.144778      8.603273
  H      -0.535910     -4.346829      6.114027
  H      -0.826992     -4.189001      7.865135
  H      -0.890438     -5.789323      7.098497
  H      -2.758885     -3.422370      6.519902
  H      -3.710167     -3.973271      8.458229
  H      -4.536721     -5.153130      7.461389
  H      -2.120983     -5.702708      9.278791
  H      -2.923560     -6.939404      8.306245
  H      -3.583478     -4.379258     10.983391
  H      -5.309059     -4.643084     12.724174
  H      -7.008498     -8.784184     13.074837
  H      -8.770846     -9.019628     14.795613
  H      -9.926928     -7.000476     15.693745
  H      -9.310383     -4.743566     14.827415
  H      -7.568494     -4.513369     13.083849
  H      -6.630619     -8.293326     10.859824
  H      -4.889834     -8.033597      9.126613
  N      -3.287575     -2.428834      4.279473
  N      -3.274575     -1.262782      4.738047
  H      -2.689050     -0.630371      4.163859
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233182282176
  N      -2.120716     -4.159641      2.239794
  C      -2.094776     -5.355152      1.401474
  C      -2.522655     -6.559064      2.230256
  N      -3.746977     -6.235142      2.998931
  C      -4.966375     -6.211480      2.157261
  C      -6.009684     -5.290794      2.773750
  N      -5.384237     -4.039409      3.206311
  Mo     -3.465195     -4.117329      3.723860
  N      -3.034347     -5.101021      5.392703
  C      -2.969348     -6.560317      5.316817
  C      -3.902424     -7.060865      4.220205
  H      -3.292928     -7.023891      6.264342
  H      -1.934740     -6.915224      5.136807
  H      -4.941187     -6.940358      4.558297
  H      -3.733855     -8.129951      3.994853
  H      -6.793499     -5.110352      2.017756
  H      -6.515310     -5.803699      3.616755
  H      -4.673543     -5.816027      1.174969
  H      -5.364330     -7.232595      2.012104
  H      -1.080328     -5.558558      1.015078
  H      -2.746902     -5.250417      0.509609
  H      -1.734421     -6.787093      2.961358
  H      -2.678690     -7.452745      1.598786
  C      -0.310647     -3.098410      0.847581
  C      -1.619154     -2.920250      1.620923
  C      -2.713553     -2.244048      0.773311
  C      -2.443632     -0.761974      0.456708
  C      -3.723826     -0.030178      0.149993
  C      -4.605788      0.304271      1.189797
  C      -5.829070      0.912457      0.928043
  C      -6.223262      1.212591     -0.388435
  C      -7.533269      1.840964     -0.665207
  C      -7.687931      2.773280     -1.706605
  C      -8.925630      3.362246     -1.964334
  C     -10.038553      3.032834     -1.186329
  C      -9.900733      2.107543     -0.148499
  C      -8.663014      1.518814      0.108512
  C      -5.334940      0.888087     -1.427162
  C      -4.109180      0.277586     -1.160514
  C      -7.122850     -2.494199      2.286787
  C      -6.329696     -2.953062      3.516042
  C      -7.274498     -3.317654      4.679254
  C      -6.518464     -3.654595      5.973090
  C      -7.273617     -4.516111      6.949698
  C      -7.737068     -5.786491      6.570962
  C      -8.407746     -6.613160      7.466278
  C      -8.642481     -6.208822      8.792663
  C      -9.353073     -7.090655      9.743101
  C      -9.241858     -8.490298      9.653551
  C      -9.913490     -9.324592     10.546521
  C     -10.711551     -8.778727     11.554597
  C     -10.828751     -7.391361     11.659839
  C     -10.158403     -6.558725     10.765698
  C      -8.170733     -4.942764      9.176786
  C      -7.502538     -4.116530      8.273193
  C      -1.134229     -4.726890      6.956845
  C      -2.623620     -4.501631      6.672091
  C      -3.547762     -4.885697      7.861556
  C      -3.088059     -5.990578      8.831150
  C      -4.107844     -6.193564      9.922155
  C      -4.253035     -5.249868     10.950227
  C      -5.231671     -5.394790     11.929267
  C      -6.105285     -6.496673     11.923814
  C      -7.152355     -6.642319     12.957677
  C      -7.518192     -7.907590     13.447994
  C      -8.503802     -8.040818     14.424646
  C      -9.148077     -6.911447     14.934810
  C      -8.797785     -5.646689     14.455682
  C      -7.812194     -5.514536     13.478472
  C      -5.952197     -7.447039     10.901818
  C      -4.976142     -7.292375      9.918606
  H       0.446745     -3.603458      1.464728
  H       0.088257     -2.115389      0.559532
  H      -0.454276     -3.680164     -0.075157
  H      -1.413305     -2.237739      2.462244
  H      -3.647817     -2.309476      1.352179
  H      -2.884382     -2.802982     -0.162525
  H      -1.736740     -0.658851     -0.380472
  H      -1.966015     -0.300622      1.338954
  H      -4.328484      0.078864      2.223740
  H      -6.484619      1.178495      1.759317
  H      -6.819739      3.057375     -2.304276
  H      -9.019496      4.090564     -2.772114
  H     -11.006724      3.494436     -1.387396
  H     -10.765149      1.835825      0.460334
  H      -8.572026      0.778688      0.905946
  H      -5.620566      1.091571     -2.461081
  H      -3.442562      0.022942     -1.988450
  H      -7.853539     -3.247914      1.956734
  H      -6.445855     -2.270957      1.450505
  H      -7.682003     -1.576830      2.523284
  H      -5.707275     -2.106519      3.843347
  H      -7.906467     -4.169360      4.378582
  H      -7.965100     -2.476515      4.852357
  H      -6.189164     -2.727533      6.466436
  H      -5.594737     -4.187562      5.686149
  H      -7.574137     -6.133433      5.547104
  H      -8.775845     -7.582996      7.126207
  H      -8.599232     -8.929017      8.888017
  H      -9.803494    -10.407502     10.461348
  H     -11.231635     -9.429809     12.259112
  H     -11.443254     -6.952831     12.447607
  H     -10.273614     -5.476894     10.849032
  H      -8.300650     -4.611859     10.208620
  H      -7.133065     -3.143780      8.607040
  H      -0.536592     -4.346023      6.116577
  H      -0.827789     -4.191339      7.867914
  H      -0.891299     -5.790234      7.098417
  H      -2.759641     -3.422204      6.523718
  H      -3.709504     -3.976069      8.462207
  H      -4.537915     -5.152900      7.463194
  H      -2.121562     -5.708863      9.277876
  H      -2.926027     -6.942678      8.303301
  H      -3.580317     -4.388956     10.987681
  H      -5.304458     -4.655546     12.729414
  H      -7.009183     -8.795470     13.068923
  H      -8.768882     -9.034052     14.791864
  H      -9.920313     -7.016258     15.698850
  H      -9.302100     -4.757408     14.838807
  H      -7.563053     -4.524003     13.092961
  H      -6.633284     -8.298118     10.855285
  H      -4.893752     -8.035823      9.121361
  N      -3.283544     -2.425945      4.282744
  N      -3.264445     -1.263430      4.749800
  H      -2.682448     -0.627832      4.175688
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233186076087
  N      -2.116365     -4.157295      2.240725
  C      -2.091800     -5.351828      1.400916
  C      -2.518872     -6.556555      2.228828
  N      -3.742949     -6.233676      2.998413
  C      -4.962950     -6.210224      2.157563
  C      -6.005805     -5.290148      2.775570
  N      -5.380506     -4.037587      3.205123
  Mo     -3.462036     -4.115422      3.723989
  N      -3.033963     -5.099396      5.393361
  C      -2.965398     -6.558532      5.316268
  C      -3.896943     -7.060609      4.219086
  H      -3.287921     -7.023425      6.263481
  H      -1.929917     -6.910787      5.136106
  H      -4.936206     -6.943503      4.556895
  H      -3.725381     -8.129037      3.992918
  H      -6.792077     -5.111689      2.021685
  H      -6.508163     -5.802716      3.620751
  H      -4.671113     -5.814094      1.175241
  H      -5.360612     -7.231438      2.012304
  H      -1.077923     -5.555011      1.012898
  H      -2.745190     -5.245861      0.510146
  H      -1.730189     -6.784930      2.959354
  H      -2.674982     -7.449762      1.596706
  C      -0.306131     -3.093942      0.850317
  C      -1.615804     -2.917432      1.622109
  C      -2.710272     -2.242764      0.773339
  C      -2.442476     -0.760082      0.457879
  C      -3.723732     -0.030291      0.150905
  C      -4.606698      0.302200      1.190463
  C      -5.831125      0.907966      0.928437
  C      -6.225426      1.207682     -0.388098
  C      -7.536540      1.833594     -0.665189
  C      -7.692629      2.765773     -1.706501
  C      -8.931353      3.352425     -1.964562
  C     -10.043908      3.020798     -1.186975
  C      -9.904676      2.095635     -0.149219
  C      -8.665936      1.509215      0.108120
  C      -5.336112      0.885113     -1.426603
  C      -4.109291      0.276893     -1.159690
  C      -7.116205     -2.492009      2.281016
  C      -6.326361     -2.950794      3.512423
  C      -7.273760     -3.315246      4.673464
  C      -6.520192     -3.653980      5.968105
  C      -7.278033     -4.512644      6.945221
  C      -7.751808     -5.779004      6.565793
  C      -8.423106     -6.603364      7.462787
  C      -8.648215     -6.200564      8.791324
  C      -9.359257     -7.080213      9.743413
  C      -9.255717     -8.480246      9.651120
  C      -9.927900     -9.312481     10.545610
  C     -10.718762     -8.764079     11.557972
  C     -10.828196     -7.376295     11.665973
  C     -10.157312     -6.545709     10.770326
  C      -8.166474     -4.938442      9.175964
  C      -7.497597     -4.114558      8.270774
  C      -1.136069     -4.722740      6.959661
  C      -2.625584     -4.500215      6.673615
  C      -3.549832     -4.886937      7.862151
  C      -3.090227     -5.993909      8.829405
  C      -4.109209     -6.198221      9.920929
  C      -4.250437     -5.258136     10.952810
  C      -5.228143     -5.404211     11.932626
  C      -6.104861     -6.503628     11.924131
  C      -7.150152     -6.650699     12.959625
  C      -7.519050     -7.917119     13.444664
  C      -8.502416     -8.051833     14.423369
  C      -9.141399     -6.922827     14.940930
  C      -8.788174     -5.656917     14.466985
  C      -7.804834     -5.523299     13.487718
  C      -5.955952     -7.450262     10.898017
  C      -4.980704     -7.294514      9.914184
  H       0.450969     -3.598409      1.468285
  H       0.092090     -2.110436      0.563002
  H      -0.448022     -3.675576     -0.072761
  H      -1.411956     -2.234566      2.463606
  H      -3.645100     -2.309933      1.351143
  H      -2.879082     -2.801587     -0.162905
  H      -1.735157     -0.655197     -0.378717
  H      -1.966287     -0.298569      1.340813
  H      -4.329413      0.076921      2.224437
  H      -6.487503      1.172477      1.759553
  H      -6.824760      3.051607     -2.303812
  H      -9.026327      4.080678     -2.772269
  H     -11.012899      3.480569     -1.388276
  H     -10.768789      1.822225      0.459287
  H      -8.573822      0.769144      0.905475
  H      -5.621838      1.088207     -2.460567
  H      -3.441924      0.023622     -1.987443
  H      -7.844631     -3.246506      1.947782
  H      -6.436662     -2.267157      1.447230
  H      -7.677556     -1.575644      2.516333
  H      -5.704583     -2.104227      3.840932
  H      -7.906123     -4.165912      4.370676
  H      -7.963838     -2.473614      4.846329
  H      -6.188620     -2.727511      6.461129
  H      -5.597356     -4.189355      5.682654
  H      -7.596255     -6.124675      5.540379
  H      -8.799340     -7.570051      7.122661
  H      -8.618834     -8.921136      8.882023
  H      -9.823908    -10.395808     10.458241
  H     -11.239149     -9.413555     12.263746
  H     -11.436986     -6.935925     12.457139
  H     -10.266335     -5.463410     10.855986
  H      -8.288904     -4.609074     10.209223
  H      -7.119792     -3.145094      8.604784
  H      -0.538046     -4.338717      6.121099
  H      -0.832030     -4.188552      7.872343
  H      -0.890988     -5.785873      7.099229
  H      -2.763782     -3.420948      6.526013
  H      -3.711218     -3.978589      8.464857
  H      -4.540036     -5.153016      7.463161
  H      -2.123264     -5.713673      9.276012
  H      -2.929267     -6.945271      8.299885
  H      -3.575350     -4.399179     10.992649
  H      -5.297635     -4.667984     12.735834
  H      -7.014150     -8.804854     13.059828
  H      -8.769941     -9.045983     14.786308
  H      -9.911793     -7.028775     15.706671
  H      -9.288407     -4.767836     14.855887
  H      -7.553562     -4.531742     13.106242
  H      -6.639585     -8.299161     10.848821
  H      -4.901453     -8.035119      9.113975
  N      -3.280956     -2.424085      4.282695
  N      -3.260304     -1.262375      4.751623
  H      -2.684017     -0.624902      4.173893
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233188226735
  N      -2.114718     -4.155242      2.241441
  C      -2.090480     -5.348927      1.400326
  C      -2.515587     -6.554693      2.227617
  N      -3.739604     -6.233743      2.998195
  C      -4.960347     -6.211677      2.158302
  C      -6.003385     -5.293034      2.777913
  N      -5.379279     -4.038625      3.204012
  Mo     -3.461282     -4.114824      3.724163
  N      -3.035097     -5.098527      5.394183
  C      -2.961721     -6.557395      5.316036
  C      -3.891383     -7.061837      4.218374
  H      -3.282833     -7.023827      6.262907
  H      -1.925115     -6.906227      5.135698
  H      -4.931193     -6.948910      4.555937
  H      -3.715965     -8.129483      3.991511
  H      -6.792572     -5.117453      2.026417
  H      -6.501642     -5.805580      3.625524
  H      -4.670000     -5.814756      1.175858
  H      -5.356839     -7.233356      2.013148
  H      -1.077006     -5.550952      1.010660
  H      -2.745312     -5.242465      0.510703
  H      -1.726195     -6.782627      2.957526
  H      -2.671112     -7.447685      1.595048
  C      -0.304087     -3.089787      0.853400
  C      -1.615053     -2.914749      1.623366
  C      -2.709098     -2.241063      0.773232
  C      -2.442055     -0.758061      0.458626
  C      -3.723435     -0.029043      0.150389
  C      -4.607362      0.303360      1.189122
  C      -5.831862      0.908486      0.925972
  C      -6.225245      1.207669     -0.390940
  C      -7.536327      1.833098     -0.669218
  C      -7.691873      2.764917     -1.710929
  C      -8.930534      3.351205     -1.970092
  C     -10.043574      3.019561     -1.193220
  C      -9.904888      2.094743     -0.155080
  C      -8.666211      1.508692      0.103357
  C      -5.334993      0.885132     -1.428655
  C      -4.108129      0.277525     -1.160610
  C      -7.113936     -2.495090      2.275192
  C      -6.326446     -2.952180      3.508702
  C      -7.275683     -3.316628      4.668191
  C      -6.523940     -3.654905      5.963886
  C      -7.282645     -4.511659      6.942116
  C      -7.763984     -5.775259      6.563025
  C      -8.434601     -6.597822      7.462213
  C      -8.651277     -6.195929      8.792423
  C      -9.361969     -7.073717      9.746467
  C      -9.264038     -8.474015      9.652565
  C      -9.936275     -9.304462     10.548684
  C     -10.721551     -8.753915     11.564214
  C     -10.825327     -7.365826     11.673791
  C     -10.154359     -6.537010     10.776577
  C      -8.161983     -4.936618      9.176681
  C      -7.493938     -4.114473      8.269323
  C      -1.139724     -4.716326      6.962368
  C      -2.629664     -4.498622      6.675055
  C      -3.553492     -4.888322      7.862925
  C      -3.092769     -5.996164      8.828626
  C      -4.110833     -6.201979      9.920707
  C      -4.249369     -5.264645     10.955412
  C      -5.226206     -5.411951     11.935899
  C      -6.104797     -6.509848     11.925289
  C      -7.148283     -6.658495     12.962373
  C      -7.518891     -7.925920     13.443405
  C      -8.499839     -8.062201     14.424288
  C      -9.134701     -6.933804     14.948149
  C      -8.779931     -5.666887     14.478071
  C      -7.799028     -5.531721     13.496608
  C      -5.958765     -7.453620     10.896088
  C      -4.984295     -7.296706      9.911693
  H       0.452315     -3.594214      1.472242
  H       0.093905     -2.105825      0.567332
  H      -0.444160     -3.670897     -0.070288
  H      -1.413173     -2.231735      2.465188
  H      -3.644606     -2.309190      1.349862
  H      -2.876151     -2.799757     -0.163377
  H      -1.733741     -0.652352     -0.377012
  H      -1.967349     -0.296547      1.342350
  H      -4.330817      0.078487      2.223370
  H      -6.488971      1.172952      1.756519
  H      -6.823637      3.050788     -2.307679
  H      -9.025082      4.079188     -2.778088
  H     -11.012520      3.479052     -1.395356
  H     -10.769384      1.821333      0.452873
  H      -8.574534      0.768894      0.901016
  H      -5.619990      1.087790     -2.462902
  H      -3.439983      0.024330     -1.987752
  H      -7.839151     -3.251544      1.939405
  H      -6.432441     -2.268103      1.443605
  H      -7.678646     -1.580389      2.509028
  H      -5.705938     -2.104816      3.837610
  H      -7.907559     -4.167226      4.364189
  H      -7.966170     -2.475136      4.840103
  H      -6.191934     -2.728079      6.456014
  H      -5.600925     -4.191032      5.680254
  H      -7.614863     -6.120257      5.536454
  H      -8.817079     -7.562301      7.122792
  H      -8.631631     -8.916620      8.880752
  H      -9.836691    -10.388096     10.460049
  H     -11.241913     -9.401983     12.271289
  H     -11.429743     -6.923938     12.467452
  H     -10.258854     -5.454361     10.863532
  H      -8.278038     -4.608198     10.210998
  H      -7.110057     -3.147163      8.602610
  H      -0.541945     -4.328630      6.125329
  H      -0.838737     -4.182800      7.876464
  H      -0.891014     -5.778845      7.100253
  H      -2.771415     -3.419769      6.527745
  H      -3.715318     -3.981037      8.467136
  H      -4.543529     -5.154487      7.463578
  H      -2.125710     -5.715877      9.274947
  H      -2.931719     -6.946987      8.298220
  H      -3.572809     -4.406932     10.996962
  H      -5.293306     -4.678073     12.741448
  H      -7.017173     -8.813330     13.053739
  H      -8.768719     -9.057165     14.783947
  H      -9.903106     -7.040956     15.715703
  H      -9.277008     -4.778190     14.871843
  H      -7.546677     -4.539264     13.118238
  H      -6.643761     -8.301300     10.845093
  H      -4.907077     -8.035272      9.109395
  N      -3.281976     -2.423318      4.282474
  N      -3.261668     -1.261528      4.751065
  H      -2.691676     -0.622362      4.169051
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233189302484
  N      -2.115239     -4.154678      2.242034
  C      -2.091026     -5.348247      1.400690
  C      -2.515133     -6.554265      2.228075
  N      -3.739070     -6.233973      2.999101
  C      -4.960230     -6.212604      2.159709
  C      -6.003191     -5.294361      2.779915
  N      -5.379481     -4.039029      3.203998
  Mo     -3.461714     -4.114767      3.724883
  N      -3.036369     -5.098152      5.395367
  C      -2.960949     -6.556856      5.316992
  C      -3.889898     -7.062358      4.219216
  H      -3.281494     -7.023845      6.263763
  H      -1.923900     -6.904344      5.136583
  H      -4.929888     -6.951043      4.556724
  H      -3.712925     -8.129720      3.992204
  H      -6.793846     -5.120260      2.029627
  H      -6.499444     -5.806654      3.628855
  H      -4.670585     -5.815603      1.177092
  H      -5.356294     -7.234493      2.014877
  H      -1.077738     -5.549683      1.010268
  H      -2.746592     -5.241883      0.511601
  H      -1.725389     -6.781753      2.957749
  H      -2.670420     -7.447369      1.595606
  C      -0.304436     -3.088937      0.854576
  C      -1.615775     -2.914078      1.623980
  C      -2.709583     -2.240569      0.773413
  C      -2.442376     -0.757551      0.458990
  C      -3.723482     -0.028504      0.149695
  C      -4.607983      0.304408      1.187766
  C      -5.832187      0.909739      0.923693
  C      -6.224686      1.208596     -0.393546
  C      -7.535456      1.834246     -0.672797
  C      -7.690129      2.765854     -1.714819
  C      -8.928496      3.352369     -1.974895
  C     -10.042097      3.021155     -1.198642
  C      -9.904274      2.096542     -0.160207
  C      -8.665891      1.510269      0.099144
  C      -5.333879      0.885533     -1.430614
  C      -4.107306      0.277747     -1.161632
  C      -7.113615     -2.496460      2.272862
  C      -6.326979     -2.952514      3.507272
  C      -7.276833     -3.316333      4.666407
  C      -6.525664     -3.654214      5.962477
  C      -7.284183     -4.510834      6.940986
  C      -7.768175     -5.773363      6.561751
  C      -8.438389     -6.595542      7.461629
  C      -8.651700     -6.194430      8.792606
  C      -9.361987     -7.071940      9.747212
  C      -9.266224     -8.472292      9.652032
  C      -9.938287     -9.302441     10.548558
  C     -10.721106     -8.751496     11.565768
  C     -10.822564     -7.363343     11.676688
  C     -10.151830     -6.534809     10.779041
  C      -8.159599     -4.936271      9.177043
  C      -7.492188     -4.114417      8.268971
  C      -1.141928     -4.712492      6.963815
  C      -2.632194     -4.497495      6.676301
  C      -3.555321     -4.888654      7.864185
  C      -3.093671     -5.997064      8.828806
  C      -4.111082     -6.203829      9.921327
  C      -4.248403     -5.267795     10.957366
  C      -5.224743     -5.415801     11.938247
  C      -6.104100     -6.513082     11.926711
  C      -7.146946     -6.662384     12.964336
  C      -7.518416     -7.930205     13.443643
  C      -8.498615     -8.067107     14.425189
  C      -9.131866     -6.938954     14.951510
  C      -8.776254     -5.671627     14.483139
  C      -7.796122     -5.535849     13.500999
  C      -5.959257     -7.455588     10.896173
  C      -4.985232     -7.298020      9.911436
  H       0.451475     -3.593809      1.473652
  H       0.093899     -2.104916      0.569193
  H      -0.444067     -3.669589     -0.069468
  H      -1.414366     -2.231003      2.465852
  H      -3.645315     -2.308760      1.349685
  H      -2.876216     -2.799183     -0.163312
  H      -1.733346     -0.651865     -0.376041
  H      -1.968439     -0.296023      1.343122
  H      -4.332110      0.079802      2.222250
  H      -6.489730      1.174591      1.753772
  H      -6.821470      3.051390     -2.311118
  H      -9.022370      4.080182     -2.783121
  H     -11.010806      3.480831     -1.401497
  H     -10.769208      1.823460      0.447271
  H      -8.574895      0.770639      0.897036
  H      -5.618164      1.087946     -2.465105
  H      -3.438705      0.024190     -1.988296
  H      -7.837316     -3.253978      1.936195
  H      -6.431408     -2.268562      1.442126
  H      -7.679947     -1.582561      2.505941
  H      -5.706715     -2.104874      3.835966
  H      -7.908866     -4.166769      4.362263
  H      -7.967167     -2.474587      4.837718
  H      -6.193984     -2.727167      6.454426
  H      -5.602301     -4.190142      5.679468
  H      -7.621509     -6.117897      5.534677
  H      -8.823156     -7.559152      7.122310
  H      -8.635692     -8.915111      8.878807
  H      -9.840478    -10.386158     10.458930
  H     -11.241286     -9.399325     12.273197
  H     -11.424967     -6.921259     12.471770
  H     -10.254429     -5.452060     10.867009
  H      -8.272971     -4.608705     10.211928
  H      -7.106016     -3.147978      8.602134
  H      -0.544666     -4.322963      6.127263
  H      -0.842245     -4.179133      7.878448
  H      -0.891161     -5.774647      7.100891
  H      -2.775967     -3.418908      6.529025
  H      -3.716950     -3.981925      8.469302
  H      -4.545511     -5.154674      7.465105
  H      -2.126482     -5.716635      9.274762
  H      -2.932546     -6.947509      8.297771
  H      -3.571220     -4.410606     10.999673
  H      -5.290789     -4.682977     12.744844
  H      -7.018032     -8.817525     13.052063
  H      -8.768188     -9.062410     14.783399
  H      -9.899659     -7.046580     15.719611
  H      -9.272076     -4.783063     14.878796
  H      -7.543200     -4.543004     13.124021
  H      -6.644752     -8.302824     10.844409
  H      -4.908887     -8.035676      9.108214
  N      -3.283001     -2.423048      4.282619
  N      -3.263344     -1.260819      4.750145
  H      -2.696746     -0.620852      4.165669
125
Coordinates from ORCA-job /scratch/magstr/orcajob__5658507-HUo4/orca E -6512.233189155096
  N      -2.115638     -4.154938      2.242101
  C      -2.091020     -5.348649      1.400931
  C      -2.514632     -6.554672      2.228547
  N      -3.738678     -6.234682      2.999529
  C      -4.959877     -6.213696      2.160133
  C      -6.002927     -5.295567      2.780295
  N      -5.379473     -4.039811      3.203550
  Mo     -3.461873     -4.115390      3.725126
  N      -3.037085     -5.098547      5.395968
  C      -2.960868     -6.557167      5.317658
  C      -3.889339     -7.063087      4.219652
  H      -3.281491     -7.024340      6.264295
  H      -1.923624     -6.904219      5.137508
  H      -4.929429     -6.952269      4.556971
  H      -3.711784     -8.130368      3.992693
  H      -6.794072     -5.122152      2.030368
  H      -6.498507     -5.807690      3.629728
  H      -4.670340     -5.816759      1.177463
  H      -5.355720     -7.235690      2.015448
  H      -1.077710     -5.549676      1.010390
  H      -2.746760     -5.242645      0.511924
  H      -1.724818     -6.781680      2.958303
  H      -2.669571     -7.447984      1.596288
  C      -0.305056     -3.089213      0.854370
  C      -1.616268     -2.914316      1.624013
  C      -2.710188     -2.240656      0.773748
  C      -2.442819     -0.757634      0.459482
  C      -3.723770     -0.028444      0.149919
  C      -4.608381      0.304657      1.187833
  C      -5.832427      0.910227      0.923562
  C      -6.224644      1.209129     -0.393747
  C      -7.535267      1.835006     -0.673200
  C      -7.689594      2.766747     -1.715151
  C      -8.927828      3.353472     -1.975401
  C     -10.041628      3.022330     -1.199397
  C      -9.904147      2.097579     -0.161046
  C      -8.665895      1.511100      0.098484
  C      -5.333735      0.885892     -1.430665
  C      -4.107320      0.277872     -1.161474
  C      -7.113339     -2.498067      2.270804
  C      -6.327009     -2.953112      3.505757
  C      -7.277135     -3.315879      4.665011
  C      -6.526347     -3.652442      5.961647
  C      -7.284349     -4.509394      6.940284
  C      -7.768186     -5.772030      6.561268
  C      -8.437954     -6.594285      7.461438
  C      -8.650895     -6.193182      8.792461
  C      -9.360990     -7.070730      9.747203
  C      -9.265230     -8.471087      9.651982
  C      -9.937306     -9.301230     10.548500
  C     -10.720102     -8.750257     11.565717
  C     -10.821492     -7.362109     11.676715
  C     -10.150743     -6.533568     10.779085
  C      -8.158818     -4.934960      9.176739
  C      -7.491921     -4.113024      8.268380
  C      -1.143117     -4.710675      6.964419
  C      -2.633584     -4.497213      6.676817
  C      -3.556259     -4.888831      7.864838
  C      -3.094233     -5.997518      8.828978
  C      -4.111457     -6.204636      9.921615
  C      -4.248523     -5.268922     10.957989
  C      -5.224708     -5.417153     11.938991
  C      -6.104180     -6.514346     11.927265
  C      -7.146832     -6.663884     12.965042
  C      -7.518300     -7.931798     13.444098
  C      -8.498280     -8.068895     14.425841
  C      -9.131320     -6.940842     14.952632
  C      -8.775703     -5.673418     14.484518
  C      -7.795789     -5.537445     13.502185
  C      -5.959582     -7.456541     10.896411
  C      -4.985695     -7.298763      9.911562
  H       0.450714     -3.594610      1.473195
  H       0.093604     -2.105198      0.569423
  H      -0.444908     -3.669395     -0.069937
  H      -1.414660     -2.231322      2.465900
  H      -3.645821     -2.308810      1.350188
  H      -2.877080     -2.799064     -0.163058
  H      -1.733535     -0.651970     -0.375336
  H      -1.969104     -0.296213      1.343791
  H      -4.332688      0.080033      2.222363
  H      -6.490049      1.175226      1.753530
  H      -6.820786      3.052217     -2.311267
  H      -9.021440      4.081388     -2.783564
  H     -11.010226      3.482179     -1.402401
  H     -10.769236      1.824544      0.446235
  H      -8.575154      0.771367      0.896310
  H      -5.617787      1.088371     -2.465209
  H      -3.438632      0.024201     -1.988035
  H      -7.836346     -3.256256      1.934147
  H      -6.430886     -2.270106      1.440294
  H      -7.680428     -1.584458      2.503179
  H      -5.706719     -2.105285      3.833929
  H      -7.909203     -4.166498      4.361449
  H      -7.967430     -2.473885      4.835242
  H      -6.195875     -2.724846      6.453357
  H      -5.602260     -4.187594      5.679429
  H      -7.621824     -6.116700      5.534205
  H      -8.822752     -7.557946      7.122298
  H      -8.634665     -8.913809      8.878731
  H      -9.839544    -10.384954     10.458866
  H     -11.240328     -9.398074     12.273123
  H     -11.423845     -6.920066     12.471857
  H     -10.253272     -5.450814     10.867026
  H      -8.271841     -4.607484     10.211689
  H      -7.105763     -3.146483      8.601277
  H      -0.546253     -4.320376      6.127941
  H      -0.844023     -4.177183      7.879176
  H      -0.891245     -5.772604      7.101272
  H      -2.778450     -3.418800      6.529342
  H      -3.717490     -3.982293      8.470359
  H      -4.546668     -5.154534      7.466072
  H      -2.127014     -5.716969      9.274800
  H      -2.933008     -6.947780      8.297684
  H      -3.571175     -4.411870     11.000513
  H      -5.290482     -4.684598     12.745861
  H      -7.018116     -8.819085     13.052175
  H      -8.767827     -9.064288     14.783834
  H      -9.898952     -7.048610     15.720875
  H      -9.271351     -4.784908     14.880528
  H      -7.542857     -4.544487     13.125490
  H      -6.645061     -8.303787     10.844523
  H      -4.909495     -8.036245      9.108167
  N      -3.283556     -2.423456      4.282401
  N      -3.264271     -1.260927      4.749117
  H      -2.699144     -0.620666      4.163543
