124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.197607645503
  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
  H      -4.017028     -1.033797      5.368813
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.239081129926
  N      -2.760657     -3.911262      2.939500
  C      -2.579438     -5.093567      2.112980
  C      -3.277018     -6.264217      2.792026
  N      -4.602301     -5.826649      3.277605
  C      -5.570901     -5.728765      2.167041
  C      -6.642192     -4.693622      2.484634
  N      -6.011724     -3.512616      3.057473
  Mo     -4.350344     -3.882641      4.098908
  N      -3.968478     -4.954891      5.712557
  C      -4.287596     -6.369367      5.652559
  C      -5.086251     -6.669862      4.382600
  H      -4.902882     -6.686517      6.513204
  H      -3.369395     -6.986918      5.675573
  H      -6.136199     -6.407576      4.561409
  H      -5.031164     -7.740884      4.128850
  H      -7.176129     -4.465014      1.546821
  H      -7.392249     -5.129733      3.172126
  H      -5.021685     -5.381432      1.284582
  H      -6.020038     -6.707952      1.938232
  H      -1.515230     -5.356078      1.997440
  H      -2.980343     -4.939019      1.092343
  H      -2.683388     -6.544600      3.668918
  H      -3.363133     -7.134522      2.122849
  C      -0.693611     -2.903793      1.912684
  C      -2.117417     -2.699650      2.447618
  C      -3.021737     -2.001521      1.399772
  C      -2.739318     -0.504686      1.222595
  C      -3.783457      0.124331      0.338976
  C      -5.056862      0.409206      0.841489
  C      -6.043284      0.951398      0.028614
  C      -5.787516      1.232750     -1.320083
  C      -6.835271      1.812190     -2.185450
  C      -6.528909      2.828281     -3.100128
  C      -7.516148      3.373912     -3.913340
  C      -8.827082      2.910650     -3.831472
  C      -9.144143      1.899740     -2.927473
  C      -8.158437      1.357033     -2.110395
  C      -4.512125      0.948338     -1.823091
  C      -3.529597      0.400110     -1.006120
  C      -7.867262     -2.012927      2.291012
  C      -6.941002     -2.459986      3.433447
  C      -7.781412     -2.834275      4.687946
  C      -6.880631     -3.274890      5.840499
  C      -7.441853     -4.290561      6.786691
  C      -8.099082     -5.445585      6.347089
  C      -8.566321     -6.396941      7.242543
  C      -8.390787     -6.237515      8.624025
  C      -8.880202     -7.249553      9.576623
  C      -8.806077     -8.615713      9.272205
  C      -9.253412     -9.572132     10.176615
  C      -9.789343     -9.181942     11.401806
  C      -9.873642     -7.827282     11.714600
  C      -9.423176     -6.871346     10.812309
  C      -7.733157     -5.083186      9.068805
  C      -7.272724     -4.133103      8.167649
  C      -1.677675     -4.927115      6.666864
  C      -3.157475     -4.535976      6.843113
  C      -3.733227     -4.942701      8.227329
  C      -3.217324     -6.250801      8.856388
  C      -4.004117     -6.555111     10.104563
  C      -3.688576     -5.938763     11.318834
  C      -4.443617     -6.177089     12.460801
  C      -5.535893     -7.053766     12.427417
  C      -6.341818     -7.318288     13.636535
  C      -6.759142     -8.619184     13.946106
  C      -7.515868     -8.870416     15.085051
  C      -7.877252     -7.824848     15.931473
  C      -7.473658     -6.526045     15.631272
  C      -6.709872     -6.275392     14.496370
  C      -5.846067     -7.678041     11.213758
  C      -5.097894     -7.423124     10.071592
  H      -0.095032     -3.483420      2.624145
  H      -0.214286     -1.930534      1.778210
  H      -0.695610     -3.422392      0.948230
  H      -2.042554     -2.024134      3.314721
  H      -4.057609     -2.136738      1.741472
  H      -2.919329     -2.504353      0.428359
  H      -1.744829     -0.360807      0.783119
  H      -2.748254     -0.019017      2.208678
  H      -5.279298      0.199863      1.887196
  H      -7.021090      1.182134      0.446229
  H      -5.510333      3.206196     -3.158413
  H      -7.262294      4.167041     -4.613408
  H      -9.598529      3.336119     -4.469166
  H     -10.165265      1.530021     -2.860979
  H      -8.410338      0.556250     -1.418039
  H      -4.295061      1.141067     -2.871586
  H      -2.546858      0.181633     -1.421412
  H      -8.634410     -2.765218      2.078646
  H      -7.285049     -1.834395      1.380430
  H      -8.370605     -1.083776      2.572736
  H      -6.320825     -1.593669      3.709574
  H      -8.484243     -3.630664      4.416310
  H      -8.379430     -1.963605      4.980712
  H      -6.560935     -2.396784      6.414836
  H      -5.947351     -3.697249      5.361334
  H      -8.260262     -5.608794      5.282443
  H      -9.092773     -7.271800      6.866670
  H      -8.368072     -8.931521      8.327220
  H      -9.178294    -10.628516      9.927108
  H     -10.137681     -9.929544     12.110449
  H     -10.293424     -7.514189     12.667742
  H      -9.505961     -5.815752     11.060957
  H      -7.555739     -4.944292     10.132738
  H      -6.763759     -3.246950      8.543899
  H      -1.337561     -4.576083      5.685696
  H      -1.066242     -4.460698      7.444738
  H      -1.537189     -6.010963      6.715904
  H      -3.189959     -3.436048      6.813259
  H      -3.517900     -4.130167      8.932664
  H      -4.824635     -5.001888      8.130941
  H      -2.155652     -6.140152      9.108105
  H      -3.318049     -7.083837      8.151308
  H      -2.834420     -5.264809     11.370536
  H      -4.170604     -5.697335     13.398496
  H      -6.470612     -9.441138     13.294521
  H      -7.825074     -9.888028     15.314536
  H      -8.471416     -8.021252     16.821066
  H      -7.757030     -5.703664     16.284865
  H      -6.409163     -5.256583     14.260379
  H      -6.699349     -8.349062     11.161558
  H      -5.369793     -7.908933      9.135458
  N      -4.101494     -2.043421      4.892503
  H      -3.976733     -1.110131      5.297236
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.270646062369
  N      -2.751798     -3.916319      2.935155
  C      -2.567842     -5.107423      2.107644
  C      -3.259432     -6.279787      2.786649
  N      -4.595361     -5.838309      3.273244
  C      -5.571264     -5.740685      2.154552
  C      -6.637870     -4.706298      2.478644
  N      -6.000642     -3.520297      3.056570
  Mo     -4.335601     -3.871457      4.100705
  N      -3.963532     -4.958622      5.707177
  C      -4.286486     -6.380281      5.652974
  C      -5.086860     -6.684057      4.387761
  H      -4.899399     -6.691624      6.516852
  H      -3.367124     -6.995501      5.680493
  H      -6.139028     -6.419421      4.563370
  H      -5.034617     -7.754885      4.133217
  H      -7.173437     -4.473026      1.543419
  H      -7.388900     -5.137497      3.167528
  H      -5.019156     -5.396540      1.270535
  H      -6.019178     -6.720667      1.926852
  H      -1.502424     -5.363785      1.990996
  H      -2.969726     -4.952318      1.087578
  H      -2.666869     -6.561989      3.666021
  H      -3.346700     -7.151688      2.119721
  C      -0.688415     -2.904690      1.907856
  C      -2.110702     -2.690861      2.437227
  C      -3.015012     -1.993416      1.390603
  C      -2.733143     -0.495633      1.214946
  C      -3.778288      0.136750      0.330860
  C      -5.056509      0.419464      0.834775
  C      -6.046579      0.964928      0.020936
  C      -5.791141      1.252189     -1.331246
  C      -6.841321      1.834504     -2.196463
  C      -6.534871      2.855243     -3.112555
  C      -7.525501      3.404527     -3.926726
  C      -8.840814      2.940548     -3.844512
  C      -9.158460      1.925019     -2.939126
  C      -8.168890      1.378855     -2.121460
  C      -4.511000      0.969610     -1.835140
  C      -3.524458      0.418394     -1.017184
  C      -7.856100     -2.021970      2.281989
  C      -6.940081     -2.458198      3.433880
  C      -7.781373     -2.830042      4.686983
  C      -6.892027     -3.265451      5.850634
  C      -7.455023     -4.282203      6.799640
  C      -8.108009     -5.442015      6.354611
  C      -8.575295     -6.399505      7.250742
  C      -8.403817     -6.240282      8.636938
  C      -8.889909     -7.258894      9.588887
  C      -8.806860     -8.627360      9.278821
  C      -9.248675     -9.592973     10.183036
  C      -9.787928     -9.208751     11.413613
  C      -9.881312     -7.851499     11.731716
  C      -9.436232     -6.886763     10.829278
  C      -7.751581     -5.079603      9.085684
  C      -7.290922     -4.123216      8.183879
  C      -1.666712     -4.923402      6.660684
  C      -3.143691     -4.531616      6.843578
  C      -3.724727     -4.937465      8.224240
  C      -3.214494     -6.247343      8.859613
  C      -4.002473     -6.552952     10.109553
  C      -3.687293     -5.934005     11.327470
  C      -4.445058     -6.172694     12.473076
  C      -5.540505     -7.052403     12.441417
  C      -6.348337     -7.316131     13.652991
  C      -6.770000     -8.619852     13.964601
  C      -7.529799     -8.870198     15.107110
  C      -7.890022     -7.820488     15.956286
  C      -7.482230     -6.518614     15.654431
  C      -6.715698     -6.269381     14.515536
  C      -5.849784     -7.679523     11.224081
  C      -5.098905     -7.424529     10.078177
  H      -0.088192     -3.484334      2.623031
  H      -0.205466     -1.930167      1.770417
  H      -0.687315     -3.428110      0.942078
  H      -2.038440     -2.013808      3.304007
  H      -4.053719     -2.123918      1.728358
  H      -2.913577     -2.498385      0.416773
  H      -1.735847     -0.347743      0.776557
  H      -2.742946     -0.011554      2.204908
  H      -5.279748      0.206182      1.883299
  H      -7.027499      1.194158      0.440485
  H      -5.513282      3.234034     -3.170896
  H      -7.270737      4.201093     -4.627184
  H      -9.614701      3.368736     -4.482578
  H     -10.182364      1.554271     -2.872133
  H      -8.420960      0.574513     -1.428264
  H      -4.293300      1.166606     -2.885875
  H      -2.538356      0.201807     -1.434052
  H      -8.624063     -2.777033      2.065228
  H      -7.268360     -1.844430      1.370883
  H      -8.363976     -1.089647      2.556990
  H      -6.321763     -1.590510      3.708659
  H      -8.484383     -3.630128      4.414649
  H      -8.382264     -1.955992      4.971188
  H      -6.570070     -2.385188      6.423045
  H      -5.958849     -3.689551      5.379408
  H      -8.265786     -5.604779      5.285985
  H      -9.098159     -7.279020      6.872115
  H      -8.365196     -8.937183      8.329949
  H      -9.166143    -10.650814      9.929381
  H     -10.131694     -9.962852     12.122251
  H     -10.303625     -7.542987     12.688514
  H      -9.525476     -5.829388     11.081868
  H      -7.577343     -4.940800     10.153275
  H      -6.784559     -3.232585      8.562193
  H      -1.321845     -4.573509      5.677738
  H      -1.052932     -4.455259      7.440133
  H      -1.523484     -6.010384      6.710625
  H      -3.175313     -3.432343      6.811779
  H      -3.509561     -4.120725      8.928311
  H      -4.818448     -4.993139      8.126138
  H      -2.150346     -6.138513      9.113125
  H      -3.313653     -7.085046      8.155242
  H      -2.830904     -5.257466     11.379736
  H      -4.171478     -5.690631     13.412966
  H      -6.482427     -9.445060     13.311509
  H      -7.841586     -9.890068     15.337339
  H      -8.486039     -8.015908     16.848545
  H      -7.764347     -5.692828     16.309228
  H      -6.412035     -5.248360     14.278340
  H      -6.704961     -8.353057     11.171545
  H      -5.371737     -7.913233      9.139751
  N      -4.082372     -2.154488      4.825951
  H      -3.946613     -1.219100      5.224556
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.286676596101
  N      -2.748367     -3.904170      2.939963
  C      -2.563789     -5.102191      2.114036
  C      -3.250296     -6.277025      2.791797
  N      -4.592513     -5.835545      3.276773
  C      -5.572078     -5.737049      2.154577
  C      -6.635317     -4.704223      2.487199
  N      -5.995981     -3.514722      3.070148
  Mo     -4.325123     -3.840216      4.114932
  N      -3.963299     -4.949491      5.709430
  C      -4.287601     -6.375610      5.656926
  C      -5.089285     -6.681833      4.395586
  H      -4.897806     -6.681977      6.524142
  H      -3.366317     -6.987120      5.688377
  H      -6.142720     -6.415767      4.566847
  H      -5.039001     -7.752125      4.138603
  H      -7.172667     -4.463490      1.555340
  H      -7.386887     -5.132192      3.176646
  H      -5.017385     -5.394956      1.270436
  H      -6.017714     -6.718140      1.926870
  H      -1.496897     -5.351224      1.996955
  H      -2.965995     -4.945856      1.094620
  H      -2.660995     -6.562099      3.673541
  H      -3.338089     -7.149599      2.125791
  C      -0.686187     -2.900329      1.908657
  C      -2.106567     -2.672718      2.431070
  C      -3.009118     -1.982665      1.381539
  C      -2.726303     -0.485559      1.197647
  C      -3.770801      0.145352      0.310167
  C      -5.051455      0.428874      0.812240
  C      -6.042221      0.972316     -0.004407
  C      -5.786338      1.256638     -1.358877
  C      -6.836473      1.836909     -2.226536
  C      -6.528463      2.853188     -3.149393
  C      -7.519568      3.401212     -3.966315
  C      -8.837504      2.940782     -3.880064
  C      -9.157009      1.929748     -2.967907
  C      -8.166634      1.384800     -2.147905
  C      -4.504043      0.972715     -1.860696
  C      -3.516406      0.424111     -1.039722
  C      -7.850707     -2.024258      2.281337
  C      -6.946759     -2.447038      3.444299
  C      -7.792218     -2.815917      4.693686
  C      -6.918650     -3.241931      5.873227
  C      -7.484940     -4.257712      6.823980
  C      -8.129096     -5.422166      6.374558
  C      -8.594696     -6.383649      7.269857
  C      -8.430193     -6.222721      8.658217
  C      -8.909101     -7.247573      9.608700
  C      -8.812952     -8.615648      9.294469
  C      -9.243477     -9.589039     10.198200
  C      -9.784158     -9.212415     11.432271
  C      -9.890823     -7.855517     11.754165
  C      -9.457218     -6.883114     10.851944
  C      -7.789061     -5.055641      9.110167
  C      -7.330061     -4.094899      8.209359
  C      -1.664743     -4.913287      6.662015
  C      -3.137931     -4.521230      6.853123
  C      -3.721972     -4.934816      8.227879
  C      -3.213064     -6.247715      8.859997
  C      -3.997731     -6.563422     10.110387
  C      -3.683087     -5.947745     11.331920
  C      -4.439138     -6.193748     12.478873
  C      -5.532907     -7.077993     12.446283
  C      -6.339458     -7.348013     13.658132
  C      -6.762824     -8.654124     13.964142
  C      -7.522985     -8.909930     15.106979
  C      -7.881529     -7.863232     15.963203
  C      -7.471935     -6.558883     15.667292
  C      -6.705641     -6.304458     14.527543
  C      -5.840693     -7.702652     11.225632
  C      -5.091558     -7.440531     10.078367
  H      -0.086372     -3.475652      2.629841
  H      -0.197642     -1.927951      1.762316
  H      -0.682795     -3.432743      0.946012
  H      -2.035444     -1.991209      3.294305
  H      -4.050637     -2.105141      1.714894
  H      -2.909735     -2.495306      0.409898
  H      -1.727188     -0.336799      0.760569
  H      -2.736582      0.002776      2.187114
  H      -5.275952      0.218574      1.862734
  H      -7.024598      1.203026      0.414477
  H      -5.504821      3.229793     -3.210533
  H      -7.262938      4.194578     -4.671612
  H      -9.611903      3.368156     -4.520169
  H     -10.182774      1.561160     -2.897665
  H      -8.419858      0.583612     -1.449365
  H      -4.285423      1.167366     -2.913013
  H      -2.528561      0.206744     -1.455649
  H      -8.616557     -2.782248      2.060052
  H      -7.256373     -1.847594      1.372598
  H      -8.365330     -1.090560      2.545872
  H      -6.331151     -1.576701      3.716774
  H      -8.493010     -3.619563      4.420433
  H      -8.398020     -1.939498      4.964362
  H      -6.596349     -2.358482      6.442589
  H      -5.984256     -3.668754      5.415059
  H      -8.280842     -5.585905      5.303864
  H      -9.110045     -7.268303      6.889332
  H      -8.368104     -8.918202      8.343206
  H      -9.150066    -10.646526      9.941761
  H     -10.118653     -9.972372     12.141040
  H     -10.314223     -7.552896     12.713752
  H      -9.555756     -5.825938     11.107567
  H      -7.620391     -4.915653     10.179811
  H      -6.829698     -3.199874      8.589089
  H      -1.315082     -4.559154      5.680946
  H      -1.048761     -4.449722      7.444951
  H      -1.519385     -6.001906      6.706732
  H      -3.170408     -3.422560      6.825246
  H      -3.507934     -4.119079      8.935423
  H      -4.816958     -4.987449      8.129913
  H      -2.147354     -6.139878      9.113201
  H      -3.308797     -7.085076      8.152569
  H      -2.827973     -5.267447     11.386316
  H      -4.165383     -5.713611     13.421213
  H      -6.476474     -9.477300     13.305775
  H      -7.835547     -9.931972     15.332322
  H      -8.477417     -8.062871     16.856129
  H      -7.752671     -5.734921     16.327004
  H      -6.400937     -5.281313     14.294760
  H      -6.694205     -8.380081     11.171351
  H      -5.364940     -7.927747      9.137602
  N      -4.071650     -2.244146      4.777830
  H      -3.925021     -1.308408      5.170849
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.292339393701
  N      -2.771077     -3.852570      2.962377
  C      -2.577007     -5.054618      2.144124
  C      -3.260064     -6.232426      2.815825
  N      -4.606543     -5.797106      3.288041
  C      -5.578706     -5.694479      2.162284
  C      -6.649871     -4.678422      2.510033
  N      -6.023456     -3.492665      3.114404
  Mo     -4.340124     -3.776511      4.151291
  N      -3.979944     -4.926572      5.719154
  C      -4.305504     -6.351450      5.655909
  C      -5.111387     -6.646413      4.398101
  H      -4.910568     -6.658549      6.525859
  H      -3.382796     -6.960360      5.683792
  H      -6.164464     -6.377090      4.565104
  H      -5.065416     -7.714626      4.130921
  H      -7.185505     -4.419132      1.582453
  H      -7.402919     -5.119479      3.188883
  H      -5.021039     -5.341404      1.284489
  H      -6.012303     -6.678736      1.924094
  H      -1.506905     -5.291892      2.033915
  H      -2.972253     -4.899068      1.122166
  H      -2.680595     -6.522790      3.702177
  H      -3.343028     -7.103406      2.146818
  C      -0.697332     -2.859235      1.956239
  C      -2.127108     -2.622473      2.444005
  C      -3.011280     -1.956151      1.367554
  C      -2.722353     -0.463183      1.156957
  C      -3.755184      0.159073      0.250542
  C      -5.039252      0.453256      0.735448
  C      -6.020319      0.985987     -0.098070
  C      -5.752109      1.246237     -1.454326
  C      -6.791251      1.817839     -2.339545
  C      -6.464528      2.795915     -3.295556
  C      -7.445279      3.336910     -4.128010
  C      -8.771896      2.908753     -4.023333
  C      -9.110202      1.936188     -3.077905
  C      -8.129809      1.397303     -2.243536
  C      -4.466824      0.950316     -1.939214
  C      -3.487986      0.415307     -1.100493
  C      -7.863270     -2.007550      2.292390
  C      -6.979837     -2.420021      3.472674
  C      -7.839810     -2.788242      4.712419
  C      -6.991012     -3.191059      5.921135
  C      -7.562391     -4.201865      6.874468
  C      -8.187360     -5.375708      6.424735
  C      -8.637891     -6.343510      7.319609
  C      -8.477596     -6.179232      8.707393
  C      -8.927113     -7.217976      9.656919
  C      -8.817754     -8.581583      9.330337
  C      -9.207382     -9.567477     10.237812
  C      -9.720217     -9.208230     11.487893
  C      -9.841940     -7.856314     11.821344
  C      -9.448843     -6.871294     10.915551
  C      -7.861225     -4.999762      9.159406
  C      -7.417887     -4.031991      8.259225
  C      -1.692316     -4.899250      6.683346
  C      -3.163792     -4.510361      6.878335
  C      -3.755713     -4.956631      8.238038
  C      -3.246178     -6.279488      8.846833
  C      -4.013982     -6.616819     10.101578
  C      -3.689390     -6.011610     11.324869
  C      -4.428190     -6.274863     12.477772
  C      -5.515470     -7.165962     12.450363
  C      -6.302784     -7.452578     13.670262
  C      -6.741787     -8.757852     13.953442
  C      -7.482661     -9.028741     15.104416
  C      -7.803127     -7.998725     15.994091
  C      -7.378009     -6.695171     15.721196
  C      -6.633481     -6.425405     14.571653
  C      -5.833297     -7.780824     11.227854
  C      -5.099961     -7.502831     10.074824
  H      -0.107470     -3.412287      2.702127
  H      -0.208334     -1.889377      1.793588
  H      -0.671834     -3.413451      1.006631
  H      -2.075884     -1.930656      3.300073
  H      -4.060455     -2.066158      1.681157
  H      -2.901829     -2.489456      0.408338
  H      -1.717570     -0.321845      0.730788
  H      -2.739908      0.042333      2.137765
  H      -5.272196      0.266387      1.788189
  H      -7.004149      1.229981      0.308878
  H      -5.433985      3.149765     -3.369719
  H      -7.173893      4.101832     -4.858263
  H      -9.538628      3.331409     -4.675128
  H     -10.142828      1.591392     -2.993962
  H      -8.397670      0.624854     -1.519062
  H      -4.238163      1.127195     -2.992229
  H      -2.497126      0.189061     -1.503461
  H      -8.624142     -2.766954      2.060849
  H      -7.255812     -1.829319      1.393102
  H      -8.386801     -1.074634      2.543081
  H      -6.363866     -1.549870      3.746048
  H      -8.531846     -3.598179      4.435910
  H      -8.459490     -1.913884      4.958518
  H      -6.669504     -2.299820      6.479641
  H      -6.051398     -3.624449      5.487797
  H      -8.336785     -5.541317      5.354428
  H      -9.137938     -7.236714      6.939576
  H      -8.389972     -8.870202      8.367584
  H      -9.101409    -10.621226      9.972365
  H     -10.021740     -9.978058     12.200312
  H     -10.246060     -7.567051     12.792795
  H      -9.556890     -5.817958     11.181570
  H      -7.696330     -4.856366     10.228911
  H      -6.928992     -3.130656      8.638145
  H      -1.331119     -4.519467      5.716425
  H      -1.080811     -4.459340      7.483626
  H      -1.546399     -5.988358      6.702317
  H      -3.202832     -3.411880      6.869284
  H      -3.544895     -4.154912      8.962678
  H      -4.851346     -5.002226      8.140411
  H      -2.177402     -6.178514      9.090043
  H      -3.343033     -7.107044      8.128251
  H      -2.837093     -5.328106     11.376719
  H      -4.144227     -5.804467     13.421669
  H      -6.482626     -9.569215     13.270139
  H      -7.806132    -10.050777     15.312122
  H      -8.381897     -8.210637     16.895009
  H      -7.630266     -5.883238     16.406309
  H      -6.316615     -5.402292     14.357179
  H      -6.682232     -8.464032     11.176979
  H      -5.381341     -7.983143      9.133196
  N      -4.075552     -2.199750      4.807157
  H      -3.918897     -1.265271      5.199674
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.300254403569
  N      -2.772718     -3.837703      2.952522
  C      -2.581491     -5.037300      2.131548
  C      -3.257777     -6.221240      2.795676
  N      -4.602155     -5.795816      3.270484
  C      -5.576903     -5.680590      2.153775
  C      -6.649349     -4.679908      2.532298
  N      -6.026730     -3.504980      3.156864
  Mo     -4.323985     -3.747720      4.167762
  N      -3.969576     -4.945193      5.701389
  C      -4.299000     -6.366847      5.627948
  C      -5.108925     -6.648575      4.373100
  H      -4.897701     -6.672657      6.501929
  H      -3.375856     -6.974575      5.652238
  H      -6.160581     -6.375590      4.539888
  H      -5.069995     -7.714942      4.094891
  H      -7.193071     -4.394609      1.617514
  H      -7.397663     -5.134348      3.206824
  H      -5.025416     -5.313952      1.278188
  H      -6.004210     -6.665454      1.904297
  H      -1.509902     -5.264320      2.016320
  H      -2.979105     -4.873719      1.111940
  H      -2.679811     -6.523890      3.677973
  H      -3.341706     -7.086032      2.117893
  C      -0.696491     -2.849401      1.949497
  C      -2.128100     -2.608078      2.427151
  C      -3.009467     -1.953401      1.346721
  C      -2.716546     -0.462025      1.126669
  C      -3.747989      0.166302      0.224094
  C      -5.028217      0.467127      0.712185
  C      -6.007958      1.005096     -0.117393
  C      -5.743274      1.263604     -1.473985
  C      -6.780669      1.843623     -2.354729
  C      -6.446683      2.804489     -3.324412
  C      -7.425288      3.354659     -4.151390
  C      -8.757673      2.954025     -4.027339
  C      -9.103603      1.999025     -3.068423
  C      -8.125204      1.450409     -2.240081
  C      -4.461816      0.960157     -1.961880
  C      -3.483938      0.421069     -1.126772
  C      -7.855021     -2.010412      2.327410
  C      -6.984803     -2.427383      3.514109
  C      -7.855199     -2.801686      4.743023
  C      -7.028869     -3.197076      5.970440
  C      -7.600063     -4.220741      6.910215
  C      -8.206881     -5.394632      6.439132
  C      -8.639597     -6.385789      7.315047
  C      -8.478045     -6.247371      8.704651
  C      -8.902759     -7.315195      9.633569
  C      -8.786024     -8.668522      9.271447
  C      -9.147744     -9.680162     10.160318
  C      -9.639570     -9.358248     11.427628
  C      -9.770215     -8.017617     11.796219
  C      -9.405226     -7.006810     10.908967
  C      -7.882060     -5.066382      9.177784
  C      -7.458009     -4.073413      8.296818
  C      -1.694682     -4.952135      6.682219
  C      -3.158984     -4.542045      6.874148
  C      -3.770181     -4.987321      8.224921
  C      -3.294775     -6.318295      8.838242
  C      -4.060147     -6.626205     10.101109
  C      -3.707416     -6.017055     11.313615
  C      -4.438285     -6.249241     12.476308
  C      -5.548700     -7.110368     12.470789
  C      -6.326130     -7.363782     13.703511
  C      -6.816131     -8.647979     13.994844
  C      -7.544445     -8.887724     15.159198
  C      -7.799978     -7.847427     16.056209
  C      -7.324713     -6.564165     15.775398
  C      -6.594074     -6.325409     14.611606
  C      -5.896671     -7.727212     11.258508
  C      -5.168633     -7.482621     10.095658
  H      -0.107610     -3.390942      2.703599
  H      -0.206611     -1.881693      1.776063
  H      -0.664108     -3.411641      1.005516
  H      -2.083166     -1.915144      3.281819
  H      -4.061588     -2.055635      1.655230
  H      -2.904985     -2.493894      0.391312
  H      -1.711661     -0.322855      0.700805
  H      -2.727633      0.045955      2.106292
  H      -5.257683      0.286458      1.766292
  H      -6.987372      1.257467      0.293621
  H      -5.411438      3.139202     -3.412683
  H      -7.147505      4.106906     -4.891671
  H      -9.523145      3.384491     -4.674728
  H     -10.141025      1.674558     -2.969818
  H      -8.399698      0.690690     -1.505541
  H      -4.234935      1.135343     -3.015069
  H      -2.495801      0.190077     -1.532482
  H      -8.616550     -2.764795      2.085236
  H      -7.240515     -1.825887      1.434846
  H      -8.380962     -1.077988      2.575560
  H      -6.364591     -1.562069      3.791928
  H      -8.542458     -3.612136      4.457581
  H      -8.484635     -1.929919      4.976064
  H      -6.706009     -2.306734      6.529708
  H      -6.089401     -3.633638      5.557461
  H      -8.356636     -5.540871      5.366647
  H      -9.127223     -7.278156      6.918771
  H      -8.372888     -8.929090      8.295311
  H      -9.034991    -10.725313      9.866844
  H      -9.918216    -10.148437     12.126234
  H     -10.160938     -7.756865     12.780586
  H      -9.521227     -5.962411     11.203068
  H      -7.717135     -4.940896     10.249121
  H      -6.979978     -3.173503      8.691453
  H      -1.316169     -4.566837      5.724894
  H      -1.081155     -4.533813      7.492720
  H      -1.564297     -6.042795      6.692084
  H      -3.188523     -3.443851      6.870751
  H      -3.546867     -4.191411      8.952652
  H      -4.867224     -5.001849      8.126898
  H      -2.221830     -6.247041      9.073891
  H      -3.410863     -7.148878      8.126448
  H      -2.835984     -5.357847     11.349854
  H      -4.129092     -5.779323     13.411884
  H      -6.605650     -9.469127     13.307413
  H      -7.906601     -9.894952     15.373030
  H      -8.367778     -8.035494     16.968776
  H      -7.527070     -5.743149     16.465514
  H      -6.238220     -5.317033     14.391428
  H      -6.765247     -8.385619     11.222855
  H      -5.473825     -7.964493      9.162787
  N      -4.038675     -2.164895      4.831989
  H      -3.865506     -1.233515      5.223606
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.302895489061
  N      -2.774312     -3.819863      2.935003
  C      -2.579575     -5.021112      2.117958
  C      -3.244291     -6.209564      2.783450
  N      -4.587300     -5.794801      3.262081
  C      -5.565947     -5.671828      2.152953
  C      -6.644611     -4.687984      2.557190
  N      -6.029218     -3.522913      3.205517
  Mo     -4.302697     -3.721370      4.182115
  N      -3.947525     -4.951452      5.689942
  C      -4.275837     -6.372454      5.613682
  C      -5.091042     -6.648867      4.363026
  H      -4.868482     -6.675978      6.492573
  H      -3.350803     -6.977172      5.635866
  H      -6.141930     -6.375411      4.534310
  H      -5.056470     -7.714635      4.079911
  H      -7.193800     -4.379477      1.652351
  H      -7.388393     -5.159348      3.225084
  H      -5.023005     -5.289253      1.278868
  H      -5.984544     -6.658347      1.892562
  H      -1.505863     -5.236113      1.999074
  H      -2.980877     -4.859179      1.099647
  H      -2.662823     -6.516718      3.661316
  H      -3.326368     -7.071818      2.101346
  C      -0.695839     -2.827803      1.938277
  C      -2.131631     -2.589525      2.401335
  C      -3.008910     -1.950776      1.311746
  C      -2.709028     -0.463159      1.072800
  C      -3.740688      0.166984      0.173206
  C      -5.013801      0.484298      0.667995
  C      -5.993481      1.026311     -0.157899
  C      -5.736539      1.272121     -1.518291
  C      -6.772775      1.860279     -2.394225
  C      -6.427896      2.789793     -3.391963
  C      -7.405210      3.349606     -4.213037
  C      -8.747955      2.990796     -4.054917
  C      -9.105093      2.067269     -3.068213
  C      -8.127718      1.508661     -2.246220
  C      -4.462114      0.951567     -2.012671
  C      -3.484114      0.409196     -1.181068
  C      -7.833549     -2.005931      2.355746
  C      -6.983824     -2.434184      3.551978
  C      -7.870468     -2.810280      4.765673
  C      -7.065125     -3.191092      6.012014
  C      -7.640719     -4.216720      6.946738
  C      -8.229963     -5.396041      6.466920
  C      -8.649584     -6.399183      7.335692
  C      -8.496417     -6.265701      8.727007
  C      -8.908218     -7.343905      9.650412
  C      -8.783349     -8.694014      9.278907
  C      -9.125063     -9.714098     10.165816
  C      -9.604932     -9.404528     11.441091
  C      -9.745046     -8.067484     11.818961
  C      -9.400416     -7.048355     10.933391
  C      -7.916825     -5.079682      9.207634
  C      -7.501235     -4.076936      8.333612
  C      -1.694932     -4.955226      6.717935
  C      -3.160820     -4.546116      6.883464
  C      -3.797851     -4.997912      8.219273
  C      -3.330626     -6.329773      8.834842
  C      -4.089889     -6.635236     10.100652
  C      -3.736719     -6.015754     11.307507
  C      -4.460094     -6.246418     12.474237
  C      -5.563327     -7.116899     12.479521
  C      -6.333367     -7.366547     13.717182
  C      -6.843647     -8.644722     14.002949
  C      -7.565744     -8.880332     15.171573
  C      -7.794130     -7.842282     16.079783
  C      -7.298647     -6.564951     15.805029
  C      -6.575353     -6.330195     14.636348
  C      -5.910056     -7.745303     11.273030
  C      -5.189957     -7.501516     10.105737
  H      -0.107263     -3.351169      2.705094
  H      -0.211099     -1.859723      1.751537
  H      -0.651228     -3.402936      1.002814
  H      -2.098422     -1.892125      3.252146
  H      -4.062947     -2.043026      1.616794
  H      -2.908409     -2.504361      0.363467
  H      -1.705513     -0.332318      0.642026
  H      -2.709106      0.053529      2.047926
  H      -5.235657      0.319970      1.726289
  H      -6.965503      1.295300      0.259714
  H      -5.384510      3.094439     -3.505948
  H      -7.118191      4.077973     -4.974576
  H      -9.512664      3.429237     -4.697386
  H     -10.150661      1.774456     -2.943286
  H      -8.411918      0.772467     -1.490598
  H      -4.240567      1.116288     -3.068428
  H      -2.501360      0.166118     -1.591984
  H      -8.598914     -2.751545      2.099481
  H      -7.206595     -1.818756      1.472436
  H      -8.357049     -1.071576      2.600311
  H      -6.356239     -1.577890      3.839024
  H      -8.549563     -3.624906      4.472699
  H      -8.512318     -1.942066      4.980815
  H      -6.746616     -2.296468      6.566461
  H      -6.121955     -3.635502      5.623673
  H      -8.375897     -5.536798      5.393326
  H      -9.122921     -7.295738      6.931770
  H      -8.377432     -8.945697      8.297209
  H      -9.004646    -10.756288      9.864765
  H      -9.866013    -10.201463     12.138933
  H     -10.126063     -7.816063     12.809826
  H      -9.523345     -6.007059     11.235735
  H      -7.756115     -4.957683     10.279844
  H      -7.028209     -3.177190      8.733525
  H      -1.291636     -4.558249      5.774988
  H      -1.097561     -4.549419      7.547608
  H      -1.565320     -6.045763      6.719741
  H      -3.195800     -3.448931      6.881151
  H      -3.582798     -4.205712      8.954030
  H      -4.894976     -5.002421      8.109632
  H      -2.256029     -6.263980      9.066352
  H      -3.446307     -7.162529      8.125503
  H      -2.869663     -5.350705     11.336352
  H      -4.149051     -5.769326     13.405270
  H      -6.653962     -9.465145     13.307747
  H      -7.943053     -9.883385     15.380590
  H      -8.356325     -8.027482     16.996176
  H      -7.480359     -5.744952     16.503119
  H      -6.205782     -5.325571     14.420520
  H      -6.773105     -8.410766     11.243816
  H      -5.495066     -7.992411      9.177889
  N      -4.008482     -2.141077      4.846424
  H      -3.822883     -1.211243      5.235011
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.304340399628
  N      -2.770464     -3.810824      2.904901
  C      -2.573016     -5.017147      2.097335
  C      -3.224653     -6.205780      2.775333
  N      -4.563859     -5.799869      3.263396
  C      -5.552230     -5.673864      2.166938
  C      -6.632515     -4.700178      2.590210
  N      -6.017909     -3.544940      3.251367
  Mo     -4.269731     -3.702708      4.185174
  N      -3.919263     -4.936028      5.684205
  C      -4.238762     -6.358545      5.618247
  C      -5.057256     -6.646073      4.373131
  H      -4.826768     -6.656059      6.502145
  H      -3.309665     -6.957176      5.643965
  H      -6.107812     -6.374961      4.552767
  H      -5.023614     -7.714048      4.098365
  H      -7.188818     -4.377605      1.695995
  H      -7.369339     -5.182346      3.257362
  H      -5.023574     -5.280608      1.289273
  H      -5.968317     -6.660471      1.902606
  H      -1.498310     -5.223880      1.973662
  H      -2.981330     -4.865351      1.080265
  H      -2.632109     -6.508659      3.647218
  H      -3.304205     -7.070272      2.094900
  C      -0.690581     -2.812895      1.908746
  C      -2.130045     -2.580995      2.363472
  C      -3.006097     -1.954510      1.266646
  C      -2.698735     -0.470785      1.010875
  C      -3.732121      0.161207      0.115056
  C      -4.998992      0.492428      0.617521
  C      -5.981717      1.035057     -0.205137
  C      -5.733340      1.272224     -1.569289
  C      -6.772841      1.860953     -2.441444
  C      -6.431964      2.778927     -3.449753
  C      -7.412513      3.339534     -4.267008
  C      -8.754459      2.991597     -4.096631
  C      -9.107821      2.079152     -3.100344
  C      -8.127655      1.521494     -2.280513
  C      -4.463451      0.941090     -2.070151
  C      -3.483765      0.394168     -1.242822
  C      -7.794856     -2.003588      2.373823
  C      -6.965288     -2.442569      3.580926
  C      -7.869491     -2.814518      4.778100
  C      -7.079984     -3.176970      6.037608
  C      -7.663890     -4.191188      6.980605
  C      -8.240559     -5.380856      6.511936
  C      -8.662905     -6.372349      7.391215
  C      -8.532572     -6.212687      8.782901
  C      -8.959337     -7.267503      9.722005
  C      -8.830745     -8.624974      9.387833
  C      -9.183263     -9.620526     10.293495
  C      -9.677979     -9.279037     11.551122
  C      -9.822223     -7.934295     11.892305
  C      -9.467231     -6.940140     10.987666
  C      -7.960142     -5.019019      9.250892
  C      -7.534227     -4.032337      8.366429
  C      -1.691031     -4.894940      6.766004
  C      -3.166324     -4.510902      6.896069
  C      -3.822473     -4.974387      8.218200
  C      -3.326399     -6.291772      8.838871
  C      -4.084383     -6.630152     10.096763
  C      -3.780558     -5.989107     11.304996
  C      -4.502489     -6.258946     12.464383
  C      -5.550941     -7.194573     12.462247
  C      -6.318504     -7.487129     13.691651
  C      -6.768411     -8.785106     13.970693
  C      -7.492509     -9.060904     15.128863
  C      -7.785408     -8.044602     16.032674
  C      -7.349397     -6.748386     15.765790
  C      -6.623040     -6.473165     14.608465
  C      -5.844682     -7.845899     11.254696
  C      -5.130534     -7.559417     10.093777
  H      -0.100924     -3.320538      2.685310
  H      -0.212967     -1.843521      1.710498
  H      -0.636691     -3.398870      0.980244
  H      -2.106205     -1.878032      3.209663
  H      -4.060634     -2.037956      1.573654
  H      -2.910169     -2.519323      0.324281
  H      -1.697143     -0.350421      0.572224
  H      -2.686596      0.053232      1.982307
  H      -5.212537      0.340194      1.679419
  H      -6.948053      1.314180      0.219047
  H      -5.389766      3.076774     -3.573921
  H      -7.127715      4.059503     -5.035372
  H      -9.521567      3.429763     -4.736820
  H     -10.152163      1.793811     -2.966051
  H      -8.410338      0.792740     -1.519254
  H      -4.247858      1.096596     -3.128684
  H      -2.505839      0.141078     -1.659854
  H      -8.566049     -2.739566      2.107527
  H      -7.155704     -1.821789      1.498174
  H      -8.311891     -1.063715      2.612640
  H      -6.331122     -1.595430      3.877613
  H      -8.539161     -3.635511      4.480988
  H      -8.522620     -1.949824      4.975204
  H      -6.771669     -2.272293      6.581509
  H      -6.132950     -3.633834      5.677081
  H      -8.373698     -5.539018      5.439147
  H      -9.123089     -7.277844      6.992813
  H      -8.413817     -8.902653      8.420765
  H      -9.059735    -10.668505     10.020629
  H      -9.946005    -10.056807     12.263874
  H     -10.211064     -7.657624     12.870531
  H      -9.593033     -5.893262     11.262366
  H      -7.812619     -4.877379     10.322619
  H      -7.061446     -3.128817      8.757026
  H      -1.268689     -4.485641      5.837319
  H      -1.121369     -4.486496      7.612754
  H      -1.544152     -5.983245      6.765475
  H      -3.223386     -3.415371      6.888202
  H      -3.639818     -4.178222      8.957733
  H      -4.916464     -5.001120      8.091035
  H      -2.257279     -6.194206      9.078501
  H      -3.407227     -7.127391      8.128130
  H      -2.954098     -5.275724     11.340636
  H      -4.229180     -5.763627     13.396401
  H      -6.530525     -9.588942     13.279214
  H      -7.822230    -10.078623     15.331710
  H      -8.350135     -8.261337     16.940131
  H      -7.581115     -5.945105     16.459990
  H      -6.303767     -5.453794     14.398005
  H      -6.665060     -8.561917     11.216678
  H      -5.395496     -8.069627      9.165243
  N      -3.976487     -2.115150      4.838414
  H      -3.780763     -1.184102      5.216930
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.305633698920
  N      -2.763207     -3.806971      2.868779
  C      -2.572995     -5.005579      2.050555
  C      -3.216301     -6.202642      2.723992
  N      -4.546213     -5.805874      3.233701
  C      -5.547191     -5.646475      2.157545
  C      -6.618186     -4.681603      2.626085
  N      -5.991910     -3.555548      3.321227
  Mo     -4.221890     -3.703792      4.190856
  N      -3.885938     -4.964974      5.662863
  C      -4.213481     -6.384714      5.586597
  C      -5.035178     -6.656899      4.339783
  H      -4.800673     -6.683800      6.469537
  H      -3.286959     -6.987643      5.605626
  H      -6.081895     -6.380628      4.532291
  H      -5.013149     -7.724062      4.058299
  H      -7.184538     -4.322645      1.752728
  H      -7.347155     -5.184209      3.286385
  H      -5.034801     -5.227615      1.282249
  H      -5.972235     -6.622960      1.870319
  H      -1.499736     -5.209230      1.912676
  H      -2.992454     -4.845340      1.039213
  H      -2.609924     -6.519003      3.582435
  H      -3.299494     -7.056825      2.030022
  C      -0.685703     -2.799618      1.870239
  C      -2.123700     -2.574034      2.331979
  C      -3.004418     -1.944418      1.241424
  C      -2.681635     -0.465835      0.973588
  C      -3.720126      0.176209      0.091374
  C      -4.971068      0.536572      0.614479
  C      -5.961613      1.084472     -0.196479
  C      -5.737408      1.299448     -1.569302
  C      -6.786522      1.888658     -2.430029
  C      -6.455036      2.777721     -3.467150
  C      -7.444608      3.337241     -4.275220
  C      -8.786839      3.016815     -4.067439
  C      -9.131306      2.133382     -3.042477
  C      -8.142057      1.577403     -2.231587
  C      -4.481439      0.942930     -2.089666
  C      -3.494265      0.389985     -1.274213
  C      -7.736816     -1.965309      2.454446
  C      -6.928096     -2.444695      3.660013
  C      -7.854680     -2.837006      4.829033
  C      -7.086930     -3.217473      6.090216
  C      -7.689278     -4.247375      7.007742
  C      -8.250890     -5.432931      6.508927
  C      -8.666316     -6.450753      7.363254
  C      -8.543322     -6.325164      8.759695
  C      -8.946805     -7.416708      9.672630
  C      -8.802857     -8.764199      9.293678
  C      -9.126034     -9.796858     10.176370
  C      -9.605419     -9.503687     11.457136
  C      -9.766598     -8.169116     11.843175
  C      -9.442815     -7.138045     10.960100
  C      -7.991466     -5.132277      9.258065
  C      -7.574605     -4.117179      8.398735
  C      -1.671237     -4.970017      6.777370
  C      -3.139536     -4.549894      6.886586
  C      -3.816942     -4.990198      8.204812
  C      -3.373578     -6.326098      8.829466
  C      -4.130213     -6.616948     10.100029
  C      -3.776948     -5.983596     11.302139
  C      -4.495184     -6.211361     12.473936
  C      -5.596077     -7.089249     12.489041
  C      -6.365275     -7.333066     13.728930
  C      -6.923626     -8.599389     13.994725
  C      -7.650950     -8.828753     15.162235
  C      -7.836109     -7.796752     16.092316
  C      -7.289983     -6.531761     15.840564
  C      -6.563739     -6.303108     14.671677
  C      -5.941279     -7.729427     11.286536
  C      -5.224517     -7.491020     10.115309
  H      -0.092280     -3.304484      2.644197
  H      -0.212000     -1.829405      1.669443
  H      -0.633652     -3.384116      0.941744
  H      -2.098996     -1.875164      3.180298
  H      -4.056624     -2.015734      1.560271
  H      -2.924340     -2.513906      0.300685
  H      -1.685738     -0.362962      0.517547
  H      -2.644878      0.062228      1.942345
  H      -5.164343      0.404459      1.683017
  H      -6.914420      1.384559      0.243939
  H      -5.412626      3.055369     -3.622292
  H      -7.165533      4.034114     -5.066168
  H      -9.560976      3.453438     -4.700583
  H     -10.175572      1.868898     -2.878532
  H      -8.420155      0.870013     -1.449298
  H      -4.283684      1.079332     -3.154488
  H      -2.529226      0.114726     -1.707538
  H      -8.516335     -2.683222      2.162546
  H      -7.086242     -1.772387      1.589851
  H      -8.243104     -1.024557      2.710184
  H      -6.285835     -1.615999      3.986622
  H      -8.518097     -3.653371      4.505784
  H      -8.514378     -1.979943      5.029088
  H      -6.790043     -2.320586      6.651661
  H      -6.138603     -3.681281      5.749599
  H      -8.369954     -5.570436      5.431187
  H      -9.106383     -7.354925      6.938246
  H      -8.396472     -9.006321      8.308425
  H      -8.990184    -10.836033      9.867253
  H      -9.847812    -10.310657     12.152626
  H     -10.142091     -7.929444     12.840359
  H      -9.581866     -6.100349     11.271238
  H      -7.849326     -5.013751     10.333598
  H      -7.115138     -3.216146      8.813465
  H      -1.227042     -4.567271      5.857849
  H      -1.102349     -4.578792      7.632723
  H      -1.550376     -6.061842      6.776023
  H      -3.172740     -3.453895      6.871929
  H      -3.607856     -4.200246      8.945027
  H      -4.911816     -4.973472      8.074266
  H      -2.295033     -6.277041      9.053895
  H      -3.502501     -7.164296      8.127512
  H      -2.912805     -5.312570     11.323539
  H      -4.180820     -5.725715     13.400911
  H      -6.771145     -9.417113     13.283496
  H      -8.067723     -9.822506     15.352327
  H      -8.401842     -7.977344     17.008010
  H      -7.435470     -5.715760     16.556150
  H      -6.159531     -5.305412     14.474251
  H      -6.802112     -8.399314     11.259705
  H      -5.530033     -7.991558      9.191470
  N      -3.921026     -2.128469      4.871048
  H      -3.710972     -1.202828      5.252064
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.306586479613
  N      -2.707331     -3.803366      2.835820
  C      -2.514820     -5.001383      2.017380
  C      -3.153171     -6.201149      2.691571
  N      -4.478103     -5.807032      3.212687
  C      -5.486452     -5.627901      2.147478
  C      -6.552810     -4.666366      2.637969
  N      -5.921114     -3.557233      3.356614
  Mo     -4.138891     -3.709100      4.183482
  N      -3.812908     -4.974207      5.649448
  C      -4.134935     -6.395459      5.563690
  C      -4.959717     -6.662929      4.316384
  H      -4.721156     -6.703339      6.443710
  H      -3.206262     -6.995198      5.576493
  H      -6.005247     -6.389295      4.516292
  H      -4.937924     -7.729392      4.032059
  H      -7.120221     -4.288425      1.773616
  H      -7.280776     -5.181813      3.290230
  H      -4.980948     -5.194074      1.275107
  H      -5.917839     -6.597530      1.845499
  H      -1.441539     -5.203115      1.875309
  H      -2.938518     -4.843504      1.007531
  H      -2.538717     -6.520082      3.543929
  H      -3.237520     -7.052320      1.993841
  C      -0.647043     -2.787288      1.811043
  C      -2.079901     -2.568319      2.290923
  C      -2.982045     -1.951599      1.208784
  C      -2.649707     -0.483611      0.893336
  C      -3.718427      0.152321      0.044403
  C      -4.927563      0.568356      0.620822
  C      -5.943995      1.119308     -0.154318
  C      -5.792432      1.272390     -1.545205
  C      -6.869529      1.863315     -2.367982
  C      -6.564392      2.672548     -3.483193
  C      -7.580076      3.234127     -4.256019
  C      -8.924110      2.999331     -3.930348
  C      -9.242828      2.196933     -2.825221
  C      -8.226366      1.635316     -2.053302
  C      -4.580832      0.854328     -2.120651
  C      -3.564124      0.306701     -1.339102
  C      -7.632331     -1.921146      2.497219
  C      -6.846307     -2.439836      3.702066
  C      -7.787013     -2.847424      4.854123
  C      -7.027058     -3.240183      6.116750
  C      -7.648979     -4.266441      7.028306
  C      -8.216223     -5.446573      6.524646
  C      -8.654878     -6.457206      7.375476
  C      -8.547541     -6.331612      8.772714
  C      -8.980442     -7.412784      9.681868
  C      -8.858157     -8.762313      9.306634
  C      -9.217270     -9.784847     10.183548
  C      -9.711205     -9.479317     11.454985
  C      -9.850308     -8.142434     11.837358
  C      -9.490754     -7.121761     10.960173
  C      -7.988873     -5.144898      9.276378
  C      -7.552556     -4.135005      8.420966
  C      -1.618972     -4.965478      6.810882
  C      -3.092823     -4.557011      6.889494
  C      -3.795488     -4.999526      8.195541
  C      -3.356102     -6.326958      8.840065
  C      -4.136535     -6.610434     10.097721
  C      -3.827698     -5.946620     11.294383
  C      -4.568820     -6.168931     12.452186
  C      -5.647085     -7.073697     12.460164
  C      -6.436716     -7.315559     13.686999
  C      -6.962942     -8.589087     13.970369
  C      -7.708113     -8.817245     15.126427
  C      -7.945292     -7.776689     16.026770
  C      -7.431807     -6.504573     15.757254
  C      -6.685858     -6.277361     14.601061
  C      -5.948932     -7.743043     11.262874
  C      -5.211032     -7.508460     10.104249
  H      -0.040465     -3.281895      2.582277
  H      -0.183760     -1.814674      1.595893
  H      -0.603427     -3.380420      0.886971
  H      -2.049729     -1.863288      3.133937
  H      -4.024045     -2.002786      1.561463
  H      -2.934270     -2.544388      0.279437
  H      -1.675702     -0.409225      0.389424
  H      -2.560938      0.067062      1.846005
  H      -5.065025      0.481151      1.703046
  H      -6.860854      1.466054      0.326917
  H      -5.518530      2.884174     -3.731663
  H      -7.320117      3.866511     -5.111745
  H      -9.718998      3.439398     -4.533978
  H     -10.289686      2.000872     -2.567164
  H      -8.486906      0.991601     -1.205467
  H      -4.439453      0.944242     -3.199220
  H      -2.633295     -0.012643     -1.813903
  H      -8.421404     -2.618683      2.181392
  H      -6.968383     -1.721598      1.643511
  H      -8.124324     -0.977765      2.768580
  H      -6.197854     -1.627190      4.055356
  H      -8.443248     -3.663053      4.513780
  H      -8.453153     -1.996328      5.058335
  H      -6.736429     -2.346050      6.686302
  H      -6.077883     -3.709125      5.784366
  H      -8.323950     -5.584356      5.445683
  H      -9.101126     -7.355021      6.945434
  H      -8.443617     -9.015125      8.328033
  H      -9.099831    -10.825752      9.876578
  H      -9.982979    -10.278314     12.145183
  H     -10.237680     -7.892764     12.826627
  H      -9.616226     -6.082023     11.267244
  H      -7.860510     -5.024948     10.353529
  H      -7.096267     -3.234712      8.840930
  H      -1.156481     -4.548564      5.904965
  H      -1.073294     -4.579090      7.684223
  H      -1.490805     -6.056732      6.799412
  H      -3.132205     -3.461275      6.873902
  H      -3.610701     -4.204457      8.936241
  H      -4.886284     -4.995165      8.040104
  H      -2.283470     -6.268157      9.084073
  H      -3.468274     -7.172202      8.144563
  H      -2.981343     -5.254493     11.322480
  H      -4.287720     -5.659014     13.375267
  H      -6.769772     -9.413829     13.283894
  H      -8.098818     -9.816422     15.330300
  H      -8.525876     -7.956185     16.932907
  H      -7.617494     -5.682002     16.449309
  H      -6.308053     -5.274494     14.390038
  H      -6.793528     -8.432338     11.227852
  H      -5.483670     -8.031464      9.183687
  N      -3.837242     -2.138987      4.876316
  H      -3.621972     -1.214555      5.258299
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.307514357650
  N      -2.663991     -3.807871      2.783501
  C      -2.463057     -5.006682      1.967450
  C      -3.094378     -6.208876      2.646130
  N      -4.414719     -5.818846      3.181159
  C      -5.432827     -5.626669      2.128226
  C      -6.498067     -4.673587      2.640023
  N      -5.865608     -3.575634      3.377167
  Mo     -4.067486     -3.727913      4.156247
  N      -3.746980     -4.986295      5.624472
  C      -4.054666     -6.411631      5.529358
  C      -4.883698     -6.681271      4.283872
  H      -4.636547     -6.734066      6.407092
  H      -3.120133     -7.002142      5.533117
  H      -5.930162     -6.417225      4.491373
  H      -4.854250     -7.746913      3.998443
  H      -7.069446     -4.284142      1.784180
  H      -7.221319     -5.203704      3.286649
  H      -4.935943     -5.178094      1.257946
  H      -5.867518     -6.591454      1.814503
  H      -1.388901     -5.205620      1.825492
  H      -2.888099     -4.855363      0.957419
  H      -2.470723     -6.525450      3.492905
  H      -3.179316     -7.059785      1.948293
  C      -0.607965     -2.780220      1.757622
  C      -2.040793     -2.569110      2.244285
  C      -2.953534     -1.948697      1.171108
  C      -2.620655     -0.483396      0.846817
  C      -3.710932      0.153467      0.026275
  C      -4.905030      0.565742      0.635121
  C      -5.945465      1.109376     -0.112175
  C      -5.831173      1.266741     -1.505091
  C      -6.933873      1.850963     -2.297788
  C      -6.669025      2.686897     -3.395856
  C      -7.709819      3.243632     -4.137786
  C      -9.039020      2.974023     -3.800499
  C      -9.317479      2.142825     -2.713859
  C      -8.276311      1.589154     -1.970098
  C      -4.632546      0.857631     -2.112453
  C      -3.594656      0.309154     -1.360188
  C      -7.558219     -1.914061      2.525149
  C      -6.787720     -2.458983      3.729345
  C      -7.733935     -2.884593      4.871244
  C      -6.972633     -3.281881      6.135501
  C      -7.610089     -4.298445      7.049120
  C      -8.179040     -5.479219      6.550597
  C      -8.644353     -6.473549      7.405873
  C      -8.561409     -6.330657      8.802103
  C      -9.029754     -7.390412      9.715630
  C      -8.925097     -8.745580      9.361966
  C      -9.321924     -9.747255     10.243491
  C      -9.837337     -9.414593     11.497210
  C      -9.958694     -8.071812     11.857485
  C      -9.561035     -7.072181     10.976404
  C      -7.997218     -5.145127      9.301156
  C      -7.535870     -4.151324      8.441398
  C      -1.572526     -4.963550      6.824627
  C      -3.051325     -4.567762      6.877543
  C      -3.775753     -5.015934      8.170916
  C      -3.341685     -6.338198      8.829408
  C      -4.140916     -6.612544     10.078003
  C      -3.867933     -5.920331     11.266120
  C      -4.626703     -6.133491     12.413521
  C      -5.686247     -7.058545     12.421383
  C      -6.491085     -7.291130     13.640015
  C      -6.994931     -8.566584     13.943685
  C      -7.751916     -8.786121     15.093704
  C      -8.023987     -7.734555     15.967631
  C      -7.533677     -6.460378     15.677080
  C      -6.775186     -6.241911     14.527396
  C      -5.952898     -7.756986     11.232948
  C      -5.198487     -7.530334     10.083046
  H       0.003453     -3.276042      2.525279
  H      -0.150673     -1.804619      1.544797
  H      -0.565761     -3.371004      0.831372
  H      -2.010086     -1.866178      3.089546
  H      -3.989645     -1.994180      1.542093
  H      -2.920811     -2.544441      0.243661
  H      -1.660167     -0.415167      0.316010
  H      -2.505664      0.068139      1.795590
  H      -5.012776      0.475659      1.719487
  H      -6.850487      1.450093      0.393525
  H      -5.635256      2.926398     -3.653301
  H      -7.480898      3.899116     -4.978507
  H      -9.853342      3.409596     -4.380862
  H     -10.352377      1.918922     -2.446786
  H      -8.506309      0.923115     -1.137291
  H      -4.519695      0.951019     -3.193560
  H      -2.675900     -0.006013     -1.860357
  H      -8.353587     -2.596431      2.192953
  H      -6.886307     -1.711639      1.678462
  H      -8.039345     -0.968216      2.808786
  H      -6.140695     -1.654797      4.104626
  H      -8.377303     -3.705979      4.519354
  H      -8.412281     -2.042827      5.080347
  H      -6.691217     -2.386325      6.709229
  H      -6.022258     -3.750901      5.807720
  H      -8.270686     -5.629138      5.471862
  H      -9.094476     -7.370334      6.978401
  H      -8.495463     -9.020107      8.397813
  H      -9.218441    -10.793092      9.953468
  H     -10.140118    -10.197363     12.190552
  H     -10.362841     -7.800668     12.832354
  H      -9.674496     -6.027409     11.265804
  H      -7.886821     -5.012470     10.378625
  H      -7.083962     -3.247939      8.858372
  H      -1.095690     -4.531448      5.931644
  H      -1.049146     -4.582404      7.714279
  H      -1.435972     -6.053688      6.801024
  H      -3.097030     -3.472370      6.863261
  H      -3.611783     -4.218140      8.912924
  H      -4.862715     -5.023865      7.992688
  H      -2.273821     -6.274228      9.088174
  H      -3.445205     -7.187701      8.138586
  H      -3.036716     -5.211190     11.295642
  H      -4.372547     -5.599971     13.330140
  H      -6.774060     -9.400338     13.279206
  H      -8.124719     -9.786807     15.313738
  H      -8.613925     -7.907411     16.869088
  H      -7.746027     -5.629296     16.348395
  H      -6.415248     -5.237845     14.300575
  H      -6.783169     -8.462729     11.196123
  H      -5.444148     -8.075350      9.168412
  N      -3.771528     -2.157838      4.852737
  H      -3.555633     -1.232076      5.233477
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.308217817807
  N      -2.648102     -3.775516      2.752413
  C      -2.454497     -4.970272      1.929561
  C      -3.087827     -6.172577      2.606879
  N      -4.394331     -5.775880      3.168891
  C      -5.427948     -5.550592      2.138809
  C      -6.478723     -4.602475      2.690928
  N      -5.830683     -3.527121      3.447797
  Mo     -4.013352     -3.708564      4.160297
  N      -3.703121     -4.975620      5.622090
  C      -4.008648     -6.401002      5.504219
  C      -4.852430     -6.652236      4.264048
  H      -4.582345     -6.742973      6.380159
  H      -3.073557     -6.989592      5.485296
  H      -5.895892     -6.390084      4.486762
  H      -4.826250     -7.714591      3.965982
  H      -7.059902     -4.190371      1.852448
  H      -7.194736     -5.145833      3.334347
  H      -4.941487     -5.084348      1.272084
  H      -5.877865     -6.502461      1.808722
  H      -1.382896     -5.176044      1.781091
  H      -2.883942     -4.813106      0.922457
  H      -2.453463     -6.500808      3.441250
  H      -3.189611     -7.016680      1.903303
  C      -0.596066     -2.749217      1.716100
  C      -2.024912     -2.536890      2.216178
  C      -2.947097     -1.914398      1.150698
  C      -2.596491     -0.462321      0.787456
  C      -3.696400      0.167940     -0.027901
  C      -4.869258      0.621979      0.594656
  C      -5.921853      1.150736     -0.147767
  C      -5.841676      1.249968     -1.548792
  C      -6.959189      1.811588     -2.338617
  C      -6.716851      2.596397     -3.480684
  C      -7.771414      3.126187     -4.224049
  C      -9.092183      2.879929     -3.844015
  C      -9.348289      2.100214     -2.712342
  C      -8.293385      1.573456     -1.967473
  C      -4.663610      0.801093     -2.169652
  C      -3.613393      0.268317     -1.422245
  C      -7.504258     -1.825696      2.642240
  C      -6.741721     -2.412980      3.830024
  C      -7.686539     -2.863308      4.963479
  C      -6.918977     -3.286827      6.216961
  C      -7.576242     -4.300626      7.120512
  C      -8.153206     -5.472832      6.611632
  C      -8.646307     -6.462383      7.457930
  C      -8.581827     -6.323890      8.854771
  C      -9.068549     -7.388341      9.756409
  C      -8.963039     -8.743115      9.394534
  C      -9.370631     -9.753062     10.267171
  C      -9.899652     -9.429076     11.519125
  C     -10.023067     -8.086741     11.886642
  C      -9.613940     -7.078531     11.014927
  C      -8.010443     -5.145913      9.364800
  C      -7.522670     -4.156802      8.513742
  C      -1.542844     -4.981706      6.848682
  C      -3.020622     -4.578572      6.887464
  C      -3.763234     -5.040910      8.164878
  C      -3.337806     -6.368571      8.818800
  C      -4.149480     -6.643578     10.060757
  C      -3.899085     -5.939500     11.246871
  C      -4.667174     -6.154043     12.387894
  C      -5.714114     -7.092013     12.391742
  C      -6.528450     -7.324129     13.604381
  C      -7.019359     -8.602308     13.912338
  C      -7.785048     -8.821290     15.056587
  C      -8.078830     -7.766007     15.920753
  C      -7.602148     -6.488897     15.625124
  C      -6.835486     -6.271061     14.480720
  C      -5.957392     -7.803988     11.206304
  C      -5.193899     -7.575942     10.062190
  H       0.020015     -3.250178      2.476836
  H      -0.139682     -1.773268      1.503676
  H      -0.563083     -3.337559      0.787895
  H      -1.985783     -1.833942      3.061271
  H      -3.975423     -1.935105      1.546891
  H      -2.941456     -2.528787      0.234807
  H      -1.647748     -0.425291      0.231516
  H      -2.451618      0.111698      1.718846
  H      -4.951572      0.571890      1.684455
  H      -6.809991      1.522743      0.366767
  H      -5.689281      2.816144     -3.773951
  H      -7.559512      3.741446     -5.100904
  H      -9.917227      3.293886     -4.426021
  H     -10.376399      1.894746     -2.411514
  H      -8.506833      0.945643     -1.099530
  H      -4.577480      0.850030     -3.256846
  H      -2.712106     -0.080379     -1.933282
  H      -8.311074     -2.484945      2.292325
  H      -6.830686     -1.613273      1.800362
  H      -7.967321     -0.879470      2.953333
  H      -6.090061     -1.624856      4.230824
  H      -8.324810     -3.681300      4.595855
  H      -8.368275     -2.030314      5.193713
  H      -6.636161     -2.400498      6.804919
  H      -5.974978     -3.756094      5.879994
  H      -8.228215     -5.620772      5.531343
  H      -9.102665     -7.352701      7.022280
  H      -8.520908     -9.011649      8.433243
  H      -9.264347    -10.798816      9.971588
  H     -10.211057    -10.218755     12.206159
  H     -10.437338     -7.822258     12.860594
  H      -9.727265     -6.034427     11.311516
  H      -7.911397     -5.018691     10.443733
  H      -7.068705     -3.258960      8.939098
  H      -1.052855     -4.534733      5.971025
  H      -1.032097     -4.620086      7.753298
  H      -1.411978     -6.071810      6.803891
  H      -3.059578     -3.482693      6.888641
  H      -3.612182     -4.249027      8.915743
  H      -4.846565     -5.053677      7.966898
  H      -2.272199     -6.309996      9.087144
  H      -3.442343     -7.212955      8.122210
  H      -3.078128     -5.219324     11.280382
  H      -4.430075     -5.609836     13.303193
  H      -6.782396     -9.439087     13.255468
  H      -8.148778     -9.824126     15.279929
  H      -8.675596     -7.938521     16.817751
  H      -7.831275     -5.655067     16.288604
  H      -6.485985     -5.264861     14.250035
  H      -6.776206     -8.522125     11.166824
  H      -5.421262     -8.131516      9.149189
  N      -3.698116     -2.148534      4.875421
  H      -3.473693     -1.226553      5.261481
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.308751677430
  N      -2.564990     -3.768338      2.693964
  C      -2.379889     -4.957044      1.861517
  C      -3.006279     -6.162315      2.540294
  N      -4.297543     -5.763676      3.135332
  C      -5.350899     -5.510888      2.132105
  C      -6.389696     -4.577819      2.729805
  N      -5.729020     -3.520349      3.499822
  Mo     -3.888685     -3.719992      4.140473
  N      -3.583007     -4.997944      5.595456
  C      -3.882151     -6.423601      5.454968
  C      -4.740596     -6.658325      4.222623
  H      -4.443651     -6.786339      6.330376
  H      -2.944528     -7.006301      5.412434
  H      -5.782316     -6.403248      4.460422
  H      -4.713287     -7.716152      3.908871
  H      -6.987345     -4.147137      1.912576
  H      -7.092199     -5.136902      3.373718
  H      -4.879279     -5.024770      1.268360
  H      -5.810549     -6.452812      1.788151
  H      -1.310459     -5.163571      1.700640
  H      -2.819375     -4.792831      0.860008
  H      -2.357420     -6.500703      3.359116
  H      -3.128384     -7.000126      1.832582
  C      -0.544115     -2.724663      1.612549
  C      -1.958360     -2.524095      2.151952
  C      -2.915506     -1.903843      1.118612
  C      -2.572590     -0.459082      0.723296
  C      -3.709021      0.163174     -0.046914
  C      -4.844638      0.639246      0.625402
  C      -5.932715      1.155246     -0.073013
  C      -5.927344      1.216734     -1.478029
  C      -7.082761      1.763571     -2.222243
  C      -6.897506      2.511089     -3.398388
  C      -7.987677      3.026343     -4.098794
  C      -9.287827      2.803489     -3.639799
  C      -9.487252      2.061302     -2.472903
  C      -8.396666      1.548119     -1.771693
  C      -4.786369      0.746025     -2.148879
  C      -3.699564      0.228293     -1.445272
  C      -7.398066     -1.792115      2.753229
  C      -6.633317     -2.415319      3.919573
  C      -7.569681     -2.894501      5.047357
  C      -6.793486     -3.345015      6.288528
  C      -7.468460     -4.362153      7.175147
  C      -8.048635     -5.524286      6.645421
  C      -8.584127     -6.507817      7.473251
  C      -8.556817     -6.374408      8.871819
  C      -9.104284     -7.425949      9.751791
  C      -9.034579     -8.780962      9.384274
  C      -9.510867     -9.777943     10.232029
  C     -10.073733     -9.440620     11.463698
  C     -10.159360     -8.098249     11.837088
  C      -9.681213     -7.102794     10.990767
  C      -7.975284     -5.210467      9.403288
  C      -7.447016     -4.226585      8.570028
  C      -1.451690     -5.046088      6.873313
  C      -2.922971     -4.618496      6.876261
  C      -3.707205     -5.070582      8.131173
  C      -3.321638     -6.402949      8.801917
  C      -4.164420     -6.645415     10.030186
  C      -3.932842     -5.918932     11.207176
  C      -4.730391     -6.098727     12.333654
  C      -5.791031     -7.021494     12.330912
  C      -6.642277     -7.211316     13.525118
  C      -7.168386     -8.475527     13.844715
  C      -7.972521     -8.654162     14.968482
  C      -8.270435     -7.571321     15.799960
  C      -7.758501     -6.307474     15.492451
  C      -6.954007     -6.130140     14.368050
  C      -6.014233     -7.757184     11.156093
  C      -5.219608     -7.565589     10.026887
  H       0.093133     -3.230259      2.350688
  H      -0.097893     -1.744421      1.398630
  H      -0.533554     -3.304064      0.679617
  H      -1.900721     -1.825269      2.998515
  H      -3.925201     -1.914838      1.557454
  H      -2.951016     -2.529340      0.211710
  H      -1.652947     -0.435267      0.120375
  H      -2.379607      0.127565      1.637534
  H      -4.869006      0.615972      1.718554
  H      -6.790049      1.546139      0.477963
  H      -5.885495      2.712431     -3.753530
  H      -7.820043      3.612679     -5.003968
  H     -10.140533      3.206821     -4.188110
  H     -10.499189      1.874660     -2.110047
  H      -8.566383      0.949720     -0.874378
  H      -4.758160      0.767817     -3.239749
  H      -2.828190     -0.137448     -1.994397
  H      -8.213381     -2.433322      2.389978
  H      -6.728113     -1.564727      1.913019
  H      -7.848731     -0.849289      3.092940
  H      -5.977620     -1.641168      4.341300
  H      -8.202604     -3.709749      4.665771
  H      -8.256028     -2.072678      5.301214
  H      -6.506250     -2.470751      6.892405
  H      -5.856136     -3.809122      5.937214
  H      -8.097628     -5.666008      5.562489
  H      -9.050925     -7.385555      7.022336
  H      -8.568796     -9.060364      8.438760
  H      -9.433356    -10.824206      9.932560
  H     -10.441022    -10.219819     12.130424
  H     -10.600453     -7.823527     12.795025
  H      -9.766808     -6.057652     11.290310
  H      -7.906510     -5.088023     10.485501
  H      -6.993276     -3.336128      9.011371
  H      -0.932768     -4.602387      6.012644
  H      -0.959419     -4.699054      7.792455
  H      -1.338047     -6.136931      6.823737
  H      -2.943966     -3.522432      6.881670
  H      -3.568219     -4.278482      8.883750
  H      -4.784844     -5.072252      7.899576
  H      -2.259606     -6.366817      9.090875
  H      -3.434018     -7.249687      8.109235
  H      -3.103137     -5.208054     11.245819
  H      -4.508507     -5.536339     13.242540
  H      -6.930425     -9.333017     13.212383
  H      -8.364957     -9.646835     15.201047
  H      -8.897711     -7.712117     16.680794
  H      -7.990787     -5.452618     16.130219
  H      -6.577221     -5.133585     14.126485
  H      -6.842574     -8.464566     11.112460
  H      -5.432440     -8.138079      9.120265
  N      -3.557850     -2.172818      4.869794
  H      -3.329938     -1.254919      5.262328
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.309172706155
  N      -2.525695     -3.774405      2.660271
  C      -2.351721     -4.962074      1.824651
  C      -2.979799     -6.163324      2.507044
  N      -4.259009     -5.754972      3.122262
  C      -5.324064     -5.487651      2.134215
  C      -6.353002     -4.561560      2.754390
  N      -5.682060     -3.511812      3.524410
  Mo     -3.828284     -3.725024      4.128339
  N      -3.530487     -5.009867      5.582932
  C      -3.822571     -6.435391      5.428676
  C      -4.694152     -6.659779      4.205689
  H      -4.370070     -6.811307      6.306918
  H      -2.882301     -7.012164      5.367850
  H      -5.734032     -6.407129      4.452673
  H      -4.668141     -7.714194      3.880906
  H      -6.959861     -4.122780      1.948340
  H      -7.049479     -5.123795      3.401442
  H      -4.859341     -4.993777      1.271348
  H      -5.789284     -6.425080      1.785391
  H      -1.283926     -5.172701      1.658574
  H      -2.794797     -4.792759      0.825620
  H      -2.324443     -6.509609      3.317264
  H      -3.122246     -6.999191      1.800889
  C      -0.522796     -2.730073      1.545404
  C      -1.927625     -2.530172      2.107795
  C      -2.904690     -1.913360      1.092860
  C      -2.562410     -0.475746      0.673994
  C      -3.715532      0.145948     -0.071201
  C      -4.826727      0.641390      0.626537
  C      -5.929738      1.157315     -0.047544
  C      -5.964324      1.198102     -1.452669
  C      -7.133783      1.748651     -2.171812
  C      -6.971433      2.475493     -3.362736
  C      -8.074326      2.996673     -4.037856
  C      -9.364442      2.801065     -3.537867
  C      -9.541159      2.079676     -2.355904
  C      -8.437868      1.560195     -1.680005
  C      -4.848028      0.706303     -2.149051
  C      -3.745932      0.189722     -1.469748
  C      -7.343164     -1.766614      2.806318
  C      -6.579368     -2.408685      3.963996
  C      -7.515835     -2.896328      5.087412
  C      -6.741905     -3.359890      6.328892
  C      -7.433336     -4.371587      7.207880
  C      -8.013113     -5.529804      6.668475
  C      -8.570759     -6.508868      7.486991
  C      -8.561657     -6.377472      8.886243
  C      -9.117852     -7.436532      9.756204
  C      -9.048355     -8.789448      9.376144
  C      -9.530045     -9.795988     10.214199
  C     -10.095540     -9.471104     11.450655
  C     -10.178771     -8.131364     11.837698
  C      -9.696656     -7.125659     10.999896
  C      -7.980160     -5.217564      9.427219
  C      -7.433875     -4.235593      8.602491
  C      -1.420538     -5.077008      6.895308
  C      -2.888208     -4.639682      6.875002
  C      -3.695385     -5.087810      8.117407
  C      -3.307281     -6.406343      8.811531
  C      -4.165718     -6.641238     10.030214
  C      -3.975946     -5.877515     11.190633
  C      -4.792214     -6.045989     12.305229
  C      -5.830003     -6.994674     12.306793
  C      -6.706102     -7.168384     13.485322
  C      -7.208393     -8.433230     13.833925
  C      -8.037112     -8.596214     14.941777
  C      -8.384839     -7.497040     15.726757
  C      -7.897188     -6.232352     15.389820
  C      -7.067327     -6.070453     14.281915
  C      -6.008615     -7.769083     11.150266
  C      -5.195681     -7.588950     10.032803
  H       0.126320     -3.237760      2.271545
  H      -0.079526     -1.749282      1.327681
  H      -0.526366     -3.306513      0.610493
  H      -1.856810     -1.832228      2.954053
  H      -3.903500     -1.913016      1.556401
  H      -2.969432     -2.549214      0.194906
  H      -1.659770     -0.463105      0.046005
  H      -2.340257      0.118954      1.576058
  H      -4.819010      0.635549      1.719788
  H      -6.766466      1.566120      0.521511
  H      -5.966572      2.656425     -3.748921
  H      -7.924810      3.567203     -4.954989
  H     -10.226861      3.209528     -4.066419
  H     -10.545422      1.914733     -1.960969
  H      -8.589332      0.979190     -0.769281
  H      -4.851565      0.712107     -3.240136
  H      -2.893701     -0.190972     -2.037938
  H      -8.163865     -2.397393      2.437141
  H      -6.672966     -1.533958      1.966957
  H      -7.787036     -0.824114      3.156989
  H      -5.917225     -1.644453      4.394463
  H      -8.147607     -3.709155      4.699622
  H      -8.203568     -2.076993      5.348072
  H      -6.445643     -2.490673      6.935677
  H      -5.807025     -3.826775      5.973146
  H      -8.041803     -5.672800      5.585110
  H      -9.036871     -7.384503      7.030492
  H      -8.578421     -9.059459      8.427859
  H      -9.453033    -10.840369      9.904774
  H     -10.465793    -10.258083     12.111067
  H     -10.621381     -7.866512     12.799987
  H      -9.779210     -6.082468     11.310397
  H      -7.922477     -5.099708     10.510384
  H      -6.975896     -3.350701      9.050692
  H      -0.883648     -4.636271      6.045384
  H      -0.941495     -4.735715      7.822603
  H      -1.313145     -6.168013      6.846253
  H      -2.902565     -3.543689      6.882086
  H      -3.583426     -4.286579      8.864160
  H      -4.766876     -5.105803      7.865255
  H      -2.250372     -6.357147      9.115282
  H      -3.400485     -7.263313      8.128935
  H      -3.164988     -5.145194     11.226031
  H      -4.604320     -5.453043     13.201671
  H      -6.932352     -9.302233     13.237525
  H      -8.410137     -9.589350     15.198082
  H      -9.031535     -7.625658     16.595364
  H      -8.168647     -5.365080     15.991121
  H      -6.709469     -5.074104     14.015960
  H      -6.820616     -8.495490     11.109481
  H      -5.375517     -8.190568      9.138305
  N      -3.479779     -2.182529      4.856591
  H      -3.248675     -1.267194      5.252270
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.309520330220
  N      -2.466786     -3.746116      2.649322
  C      -2.308655     -4.933330      1.810166
  C      -2.942664     -6.128250      2.495426
  N      -4.208960     -5.704844      3.130095
  C      -5.283844     -5.424213      2.154082
  C      -6.302646     -4.503237      2.792409
  N      -5.619770     -3.458844      3.557787
  Mo     -3.753670     -3.689823      4.135992
  N      -3.467243     -4.987367      5.588693
  C      -3.750792     -6.411758      5.418010
  C      -4.639017     -6.621485      4.207778
  H      -4.277450     -6.802494      6.302279
  H      -2.807733     -6.981365      5.333313
  H      -5.675741     -6.368814      4.465172
  H      -4.617622     -7.670879      3.867185
  H      -6.917565     -4.057688      1.995497
  H      -6.995637     -5.064773      3.443776
  H      -4.823491     -4.923706      1.292576
  H      -5.752237     -6.358789      1.800601
  H      -1.242290     -5.149142      1.638847
  H      -2.754543     -4.756694      0.813747
  H      -2.282967     -6.485078      3.297488
  H      -3.110610     -6.961873      1.792337
  C      -0.489647     -2.696836      1.493393
  C      -1.886095     -2.500943      2.077648
  C      -2.886978     -1.901907      1.075385
  C      -2.554372     -0.474181      0.617078
  C      -3.724582      0.131583     -0.114786
  C      -4.814435      0.654343      0.596268
  C      -5.934686      1.150578     -0.064601
  C      -6.009193      1.141006     -1.469270
  C      -7.198832      1.665270     -2.175435
  C      -7.070783      2.336217     -3.405415
  C      -8.192367      2.829225     -4.070618
  C      -9.466753      2.661795     -3.521030
  C      -9.609402      1.997571     -2.299131
  C      -8.487554      1.505260     -1.633676
  C      -4.913777      0.621417     -2.179050
  C      -3.793447      0.127282     -1.512943
  C      -7.271146     -1.698083      2.864520
  C      -6.507325     -2.354994      4.015822
  C      -7.447683     -2.843811      5.133877
  C      -6.682597     -3.317392      6.380402
  C      -7.392013     -4.315826      7.257905
  C      -7.973272     -5.473431      6.719175
  C      -8.563434     -6.432899      7.536559
  C      -8.583198     -6.283469      8.934691
  C      -9.174442     -7.323154      9.804282
  C      -9.121888     -8.679735      9.439137
  C      -9.641491     -9.667899     10.273756
  C     -10.226779     -9.321266     11.493867
  C     -10.289915     -7.978262     11.867864
  C      -9.770121     -6.990531     11.032884
  C      -7.995671     -5.127605      9.474224
  C      -7.418979     -4.163861      8.650007
  C      -1.383658     -5.082643      6.936236
  C      -2.846704     -4.634065      6.895626
  C      -3.679560     -5.096881      8.118971
  C      -3.289602     -6.417076      8.807506
  C      -4.164241     -6.682310     10.007969
  C      -4.013500     -5.921329     11.176220
  C      -4.841721     -6.119369     12.276551
  C      -5.855536     -7.093485     12.254005
  C      -6.744577     -7.294261     13.418623
  C      -7.231886     -8.571906     13.744156
  C      -8.071127     -8.758485     14.840781
  C      -8.442484     -7.670689     15.638147
  C      -7.969577     -6.393452     15.324292
  C      -7.130503     -6.207845     14.226632
  C      -5.995516     -7.864604     11.089093
  C      -5.167713     -7.657099      9.987457
  H       0.175338     -3.197392      2.211841
  H      -0.054992     -1.714392      1.264952
  H      -0.503140     -3.276997      0.559165
  H      -1.805782     -1.798511      2.920529
  H      -3.875817     -1.889219      1.561684
  H      -2.979404     -2.558154      0.193601
  H      -1.666397     -0.473905     -0.031521
  H      -2.310211      0.139344      1.501038
  H      -4.776115      0.686941      1.688838
  H      -6.754941      1.581260      0.512465
  H      -6.077676      2.494515     -3.830710
  H      -8.070075      3.355179     -5.019991
  H     -10.343739      3.047674     -4.042226
  H     -10.601511      1.855168     -1.865723
  H      -8.611200      0.967867     -0.690570
  H      -4.949865      0.585776     -3.269140
  H      -2.958518     -0.276685     -2.090614
  H      -8.096457     -2.321703      2.493801
  H      -6.601004     -1.462750      2.024786
  H      -7.710384     -0.755478      3.220473
  H      -5.835716     -1.601077      4.450237
  H      -8.082319     -3.652068      4.741814
  H      -8.133522     -2.022864      5.396117
  H      -6.372254     -2.449761      6.982110
  H      -5.748722     -3.791166      6.025600
  H      -7.977683     -5.629888      5.637709
  H      -9.033837     -7.307144      7.083649
  H      -8.637223     -8.966653      8.504345
  H      -9.578676    -10.715281      9.975502
  H     -10.626883    -10.093716     12.152144
  H     -10.745551     -7.697143     12.818193
  H      -9.837338     -5.944068     11.332147
  H      -7.956922     -4.999737     10.556805
  H      -6.951211     -3.283849      9.096918
  H      -0.826924     -4.638390      6.100746
  H      -0.917708     -4.754628      7.875256
  H      -1.282392     -6.174558      6.880375
  H      -2.855141     -3.537831      6.915337
  H      -3.596776     -4.299976      8.874760
  H      -4.744693     -5.125724      7.846358
  H      -2.238260     -6.363073      9.130121
  H      -3.359283     -7.266948      8.112523
  H      -3.221088     -5.170495     11.231393
  H      -4.683214     -5.529876     13.181339
  H      -6.937575     -9.431148     13.137177
  H      -8.432632     -9.760712     15.079701
  H      -9.095714     -7.817878     16.499628
  H      -8.258945     -5.534980     15.936295
  H      -6.782214     -5.202677     13.978568
  H      -6.789670     -8.609871     11.029875
  H      -5.314096     -8.258814      9.086824
  N      -3.383029     -2.151092      4.863993
  H      -3.149667     -1.239847      5.266816
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.309888250256
  N      -2.435389     -3.760021      2.613493
  C      -2.299401     -4.944644      1.766420
  C      -2.926928     -6.138646      2.458853
  N      -4.176849     -5.708510      3.122548
  C      -5.269304     -5.418225      2.166451
  C      -6.274882     -4.499722      2.830306
  N      -5.574321     -3.460700      3.587337
  Mo     -3.694827     -3.700509      4.127348
  N      -3.399646     -5.007006      5.572342
  C      -3.678602     -6.431811      5.395941
  C      -4.590466     -6.633179      4.201739
  H      -4.182776     -6.830456      6.289808
  H      -2.735025     -6.996697      5.287480
  H      -5.621658     -6.379783      4.479075
  H      -4.577421     -7.679196      3.850166
  H      -6.905316     -4.047047      2.048354
  H      -6.957442     -5.062990      3.491554
  H      -4.822948     -4.910449      1.301452
  H      -5.742386     -6.350634      1.813337
  H      -1.236393     -5.162460      1.576009
  H      -2.761048     -4.760625      0.778813
  H      -2.253342     -6.504515      3.245135
  H      -3.118852     -6.968317      1.757453
  C      -0.485233     -2.709534      1.415948
  C      -1.868466     -2.512575      2.029741
  C      -2.889064     -1.910706      1.050000
  C      -2.556069     -0.487989      0.576833
  C      -3.736128      0.124656     -0.133161
  C      -4.804271      0.665388      0.597107
  C      -5.935486      1.164322     -0.043219
  C      -6.042830      1.140875     -1.445782
  C      -7.246199      1.663561     -2.129630
  C      -7.144699      2.317704     -3.371153
  C      -8.279669      2.806308     -4.016869
  C      -9.541029      2.650681     -3.436609
  C      -9.657383      2.003764     -2.203009
  C      -8.522161      1.516318     -1.556684
  C      -4.967826      0.604885     -2.175029
  C      -3.837179      0.106779     -1.529546
  C      -7.218341     -1.677756      2.936885
  C      -6.445361     -2.353812      4.070058
  C      -7.380339     -2.845693      5.189261
  C      -6.614657     -3.334701      6.426714
  C      -7.329592     -4.332108      7.299896
  C      -7.911345     -5.487062      6.756069
  C      -8.510343     -6.445655      7.568459
  C      -8.541354     -6.297266      8.967016
  C      -9.152314     -7.330782      9.830857
  C      -9.108410     -8.688556      9.467643
  C      -9.654932     -9.670118     10.292106
  C     -10.261723     -9.315468     11.498926
  C     -10.317439     -7.971084     11.870456
  C      -9.767988     -6.990455     11.047108
  C      -7.951895     -5.144993      9.511214
  C      -7.364268     -4.182745      8.691740
  C      -1.337077     -5.109326      6.953775
  C      -2.795814     -4.650815      6.886919
  C      -3.655481     -5.098115      8.098760
  C      -3.270291     -6.399820      8.822344
  C      -4.174493     -6.656970     10.001457
  C      -4.085348     -5.857145     11.149514
  C      -4.941995     -6.049704     12.228499
  C      -5.921571     -7.058793     12.205629
  C      -6.835436     -7.259409     13.350848
  C      -7.272668     -8.542683     13.712970
  C      -8.130836     -8.728908     14.795365
  C      -8.573104     -7.635449     15.539983
  C      -8.152550     -6.352746     15.187824
  C      -7.292695     -6.167235     14.106012
  C      -5.999745     -7.867582     11.061283
  C      -5.145869     -7.663599      9.979051
  H       0.193275     -3.213365      2.118650
  H      -0.052184     -1.727696      1.181985
  H      -0.518163     -3.285120      0.479859
  H      -1.769142     -1.813931      2.873393
  H      -3.867520     -1.888071      1.557823
  H      -3.009949     -2.570655      0.174499
  H      -1.681135     -0.496119     -0.089705
  H      -2.288353      0.126204      1.453460
  H      -4.740971      0.709028      1.688109
  H      -6.739371      1.607042      0.547824
  H      -6.161601      2.466581     -3.820755
  H      -8.177935      3.318764     -4.975878
  H     -10.428779      3.032148     -3.942983
  H     -10.639268      1.870309     -1.746114
  H      -8.625183      0.991128     -0.604601
  H      -5.030179      0.556194     -3.263528
  H      -3.019633     -0.311918     -2.121701
  H      -8.052362     -2.292981      2.572110
  H      -6.558011     -1.437817      2.091443
  H      -7.647360     -0.736729      3.306143
  H      -5.759049     -1.612467      4.502599
  H      -8.024505     -3.645918      4.796023
  H      -8.057990     -2.022874      5.461529
  H      -6.287588     -2.473523      7.028770
  H      -5.688263     -3.813738      6.064196
  H      -7.908045     -5.641421      5.674305
  H      -8.982159     -7.317129      7.112704
  H      -8.609658     -8.981739      8.542519
  H      -9.598101    -10.718812      9.995705
  H     -10.684680    -10.082474     12.148596
  H     -10.790535     -7.683742     12.809675
  H      -9.831467     -5.942384     11.342975
  H      -7.922266     -5.017367     10.594157
  H      -6.893608     -3.305972      9.142570
  H      -0.763154     -4.676415      6.123416
  H      -0.881892     -4.776714      7.896867
  H      -1.241592     -6.202652      6.910690
  H      -2.797135     -3.554501      6.898148
  H      -3.603438     -4.286240      8.841072
  H      -4.714030     -5.142533      7.802504
  H      -2.228676     -6.328119      9.171416
  H      -3.308994     -7.263951      8.142051
  H      -3.318983     -5.080124     11.206457
  H      -4.830379     -5.430895     13.119808
  H      -6.922522     -9.405595     13.147608
  H      -8.451437     -9.735162     15.064228
  H      -9.241642     -7.782109     16.389966
  H      -8.498425     -5.490177     15.757650
  H      -6.984573     -5.159300     13.827819
  H      -6.767217     -8.639858     11.001812
  H      -5.241841     -8.297474      9.094375
  N      -3.303488     -2.168309      4.857309
  H      -3.066126     -1.260045      5.266144
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.310266090903
  N      -2.392915     -3.784670      2.587781
  C      -2.276443     -4.966878      1.733280
  C      -2.889611     -6.163660      2.435388
  N      -4.125363     -5.733849      3.127359
  C      -5.236164     -5.445578      2.190153
  C      -6.231532     -4.526283      2.871611
  N      -5.515850     -3.484862      3.612125
  Mo     -3.627133     -3.725425      4.123294
  N      -3.312560     -5.029645      5.563797
  C      -3.581275     -6.457696      5.390460
  C      -4.516714     -6.661676      4.213497
  H      -4.060062     -6.862463      6.295325
  H      -2.636008     -7.014679      5.258259
  H      -5.541801     -6.408396      4.513357
  H      -4.510251     -7.706245      3.858091
  H      -6.878739     -4.076250      2.102006
  H      -6.899999     -5.090258      3.547138
  H      -4.807129     -4.933885      1.318424
  H      -5.710855     -6.379415      1.843811
  H      -1.217217     -5.183042      1.519636
  H      -2.758901     -4.779618      0.756652
  H      -2.198422     -6.532262      3.204948
  H      -3.098071     -6.990943      1.736305
  C      -0.479690     -2.724733      1.343415
  C      -1.847466     -2.532479      1.992168
  C      -2.892383     -1.930382      1.038796
  C      -2.569097     -0.508601      0.556858
  C      -3.763969      0.105833     -0.125359
  C      -4.808007      0.659994      0.628872
  C      -5.953385      1.160329      0.015477
  C      -6.099994      1.125820     -1.382981
  C      -7.319696      1.648571     -2.036191
  C      -7.251601      2.292244     -3.284391
  C      -8.402742      2.782432     -3.899585
  C      -9.647393      2.639233     -3.281371
  C      -9.730615      2.002266     -2.041293
  C      -8.579170      1.513187     -1.425722
  C      -5.048133      0.578117     -2.136947
  C      -3.903682      0.077198     -1.518464
  C      -7.150381     -1.685788      2.982128
  C      -6.373685     -2.372625      4.107081
  C      -7.310453     -2.859509      5.225892
  C      -6.552682     -3.361873      6.459976
  C      -7.284991     -4.353201      7.326027
  C      -7.861658     -5.507841      6.775195
  C      -8.483804     -6.458652      7.578655
  C      -8.549775     -6.300821      8.975350
  C      -9.196335     -7.320410      9.827706
  C      -9.158094     -8.681452      9.473965
  C      -9.746304     -9.650076     10.283251
  C     -10.391633     -9.278603     11.464274
  C     -10.442842     -7.930522     11.825846
  C      -9.851079     -6.963258     11.018123
  C      -7.968417     -5.147085      9.527098
  C      -7.354153     -4.193413      8.716429
  C      -1.247439     -5.124953      6.945079
  C      -2.705151     -4.661979      6.874271
  C      -3.569057     -5.091339      8.088575
  C      -3.181452     -6.372743      8.845339
  C      -4.115044     -6.621716     10.002488
  C      -4.086336     -5.790017     11.131631
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  C      -5.933769     -7.008199     12.150439
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  C      -7.305214     -8.486304     13.647522
  C      -8.207485     -8.666187     14.693949
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  C      -8.316897     -6.279883     15.001853
  C      -7.412039     -6.100776     13.956995
  C      -5.951786     -7.846891     11.025919
  C      -5.062794     -7.650962      9.970659
  H       0.215181     -3.231192      2.026699
  H      -0.051927     -1.742219      1.103668
  H      -0.535089     -3.294698      0.406054
  H      -1.728669     -1.836694      2.835109
  H      -3.858146     -1.907180      1.569381
  H      -3.035942     -2.589684      0.166857
  H      -1.709402     -0.518565     -0.129404
  H      -2.280194      0.104025      1.427602
  H      -4.714933      0.712634      1.716929
  H      -6.738115      1.612466      0.624599
  H      -6.281172      2.432566     -3.763737
  H      -8.326609      3.287039     -4.863836
  H     -10.547995      3.022449     -3.763211
  H     -10.699554      1.878961     -1.554264
  H      -8.656811      0.996154     -0.467833
  H      -5.139767      0.521983     -3.222828
  H      -3.104939     -0.351021     -2.129065
  H      -7.988782     -2.298302      2.621953
  H      -6.495447     -1.445117      2.133340
  H      -7.574883     -0.745357      3.357437
  H      -5.676837     -1.639698      4.536038
  H      -7.965165     -3.650568      4.830111
  H      -7.979446     -2.031096      5.501248
  H      -6.217236     -2.505273      7.064258
  H      -5.629243     -3.849380      6.100314
  H      -7.834841     -5.666971      5.693754
  H      -8.949015     -7.330985      7.116704
  H      -8.631648     -8.987847      8.568803
  H      -9.692754    -10.701964      9.995035
  H     -10.847316    -10.035646     12.102243
  H     -10.944269     -7.630373     12.746221
  H      -9.911551     -5.912065     11.305576
  H      -7.970677     -5.008257     10.609672
  H      -6.897177     -3.310992      9.172882
  H      -0.674969     -4.707017      6.106360
  H      -0.787414     -4.778051      7.880858
  H      -1.153791     -6.219178      6.920644
  H      -2.701122     -3.565974      6.872514
  H      -3.538671     -4.262114      8.812367
  H      -4.624539     -5.155362      7.782279
  H      -2.149280     -6.280123      9.218140
  H      -3.190838     -7.250434      8.180742
  H      -3.342373     -4.991475     11.194361
  H      -4.915518     -5.330695     13.060729
  H      -6.904262     -9.355205     13.128262
  H      -8.512447     -9.673963     14.980667
  H      -9.420978     -7.705581     16.197820
  H      -8.715548     -5.411488     15.523559
  H      -7.121377     -5.092371     13.657951
  H      -6.703912     -8.633383     10.957895
  H      -5.112559     -8.308613      9.099152
  N      -3.235191     -2.195265      4.855992
  H      -3.002071     -1.288667      5.271388
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.310631537747
  N      -2.367359     -3.795257      2.576703
  C      -2.270072     -4.981436      1.723870
  C      -2.870437     -6.175455      2.443272
  N      -4.093484     -5.741415      3.156515
  C      -5.219544     -5.461805      2.235261
  C      -6.202229     -4.532216      2.923480
  N      -5.470223     -3.484268      3.639062
  Mo     -3.577125     -3.724968      4.129722
  N      -3.243798     -5.013353      5.573107
  C      -3.507836     -6.445117      5.415433
  C      -4.465239     -6.659912      4.256913
  H      -3.966969     -6.845775      6.332153
  H      -2.563793     -6.999753      5.266712
  H      -5.482837     -6.400041      4.577701
  H      -4.468716     -7.706745      3.909987
  H      -6.863657     -4.091472      2.162271
  H      -6.856828     -5.090052      3.617465
  H      -4.806569     -4.956017      1.352595
  H      -5.699419     -6.398010      1.904749
  H      -1.216037     -5.200331      1.489158
  H      -2.773387     -4.798814      0.757163
  H      -2.162886     -6.540800      3.199381
  H      -3.091057     -7.004753      1.750736
  C      -0.478239     -2.736999      1.296596
  C      -1.836472     -2.543504      1.967846
  C      -2.896841     -1.946498      1.027059
  C      -2.580782     -0.527677      0.531127
  C      -3.785218      0.080000     -0.139673
  C      -4.811768      0.654299      0.623636
  C      -5.966694      1.148227      0.022823
  C      -6.141128      1.088151     -1.371414
  C      -7.371754      1.604179     -2.008743
  C      -7.328284      2.228392     -3.267481
  C      -8.490500      2.714945     -3.864931
  C      -9.722338      2.587617     -3.217745
  C      -9.781212      1.968882     -1.967559
  C      -8.618603      1.483716     -1.369952
  C      -5.105856      0.522624     -2.135412
  C      -3.952149      0.026756     -1.529526
  C      -7.089883     -1.674360      3.002376
  C      -6.315592     -2.361127      4.131151
  C      -7.255198     -2.831811      5.254649
  C      -6.501475     -3.335606      6.490002
  C      -7.244339     -4.312299      7.364758
  C      -7.818926     -5.474133      6.827470
  C      -8.457514     -6.405995      7.639571
  C      -8.549311     -6.218351      9.030843
  C      -9.224698     -7.210875      9.890101
  C      -9.184625     -8.580650      9.573599
  C      -9.806638     -9.524047     10.387128
  C     -10.489908     -9.117339     11.534032
  C     -10.544267     -7.759876     11.857718
  C      -9.917675     -6.818326     11.046846
  C      -7.970022     -5.057601      9.569476
  C      -7.333136     -4.126221      8.751161
  C      -1.176007     -5.092281      6.952123
  C      -2.634224     -4.630722      6.878557
  C      -3.500988     -5.056879      8.091177
  C      -3.110960     -6.334079      8.854088
  C      -4.077485     -6.609547      9.977983
  C      -4.112755     -5.784665     11.112501
  C      -5.034139     -6.004618     12.131872
  C      -5.956627     -7.064231     12.059637
  C      -6.940670     -7.294574     13.137812
  C      -7.322211     -8.596030     13.507584
  C      -8.248175     -8.811313     14.526187
  C      -8.816328     -7.728909     15.197106
  C      -8.452400     -6.428396     14.835880
  C      -7.523321     -6.214178     13.819382
  C      -5.913328     -7.893832     10.928849
  C      -4.994703     -7.664467      9.905738
  H       0.227024     -3.241966      1.971051
  H      -0.054078     -1.755326      1.046513
  H      -0.549566     -3.310247      0.361913
  H      -1.704873     -1.843333      2.805581
  H      -3.854048     -1.920185      1.572046
  H      -3.051012     -2.609915      0.159907
  H      -1.730107     -0.544366     -0.166302
  H      -2.281063      0.090747      1.394204
  H      -4.697503      0.727421      1.708567
  H      -6.736807      1.615949      0.638855
  H      -6.367711      2.357753     -3.770197
  H      -8.432816      3.205167     -4.837159
  H     -10.631646      2.968812     -3.684897
  H     -10.740135      1.858374     -1.457037
  H      -8.678310      0.981538     -0.403278
  H      -5.216877      0.449542     -3.218544
  H      -3.166592     -0.415375     -2.147482
  H      -7.931151     -2.286954      2.647990
  H      -6.435574     -1.442517      2.150693
  H      -7.510884     -0.729801      3.373770
  H      -5.611140     -1.631748      4.552478
  H      -7.920359     -3.616749      4.862429
  H      -7.915954     -1.993932      5.525906
  H      -6.161862     -2.476293      7.089292
  H      -5.581438     -3.835249      6.138729
  H      -7.777730     -5.652416      5.749056
  H      -8.917737     -7.286045      7.186572
  H      -8.630930     -8.914444      8.695015
  H      -9.750943    -10.583251     10.128415
  H     -10.972743     -9.854927     12.174928
  H     -11.075546     -7.431815     12.751157
  H      -9.980939     -5.759943     11.304704
  H      -7.993664     -4.893848     10.648395
  H      -6.881593     -3.236540      9.197603
  H      -0.607543     -4.683438      6.105610
  H      -0.713365     -4.731689      7.881750
  H      -1.080184     -6.186578      6.941424
  H      -2.628977     -3.535370      6.868578
  H      -3.486739     -4.222698      8.809984
  H      -4.553787     -5.134163      7.774054
  H      -2.091697     -6.225606      9.257545
  H      -3.085985     -7.207312      8.183799
  H      -3.396265     -4.964316     11.205533
  H      -5.021837     -5.363785     13.014877
  H      -6.871956     -9.449619     13.001298
  H      -8.525228     -9.831207     14.801307
  H      -9.540189     -7.897457     15.994735
  H      -8.897760     -5.575349     15.347144
  H      -7.259689     -5.194064     13.531518
  H      -6.639391     -8.701479     10.831749
  H      -4.994682     -8.317500      9.029010
  N      -3.187544     -2.188344      4.853049
  H      -2.957470     -1.281139      5.269427
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.310788726760
  N      -2.347552     -3.792852      2.564826
  C      -2.263797     -4.973978      1.704236
  C      -2.855053     -6.171829      2.425559
  N      -4.068598     -5.741363      3.156397
  C      -5.204792     -5.453641      2.251712
  C      -6.173118     -4.522754      2.958915
  N      -5.427015     -3.479981      3.668643
  Mo     -3.532709     -3.729562      4.133274
  N      -3.184004     -5.023882      5.564607
  C      -3.454757     -6.454907      5.404626
  C      -4.428842     -6.661401      4.258226
  H      -3.904997     -6.858892      6.323367
  H      -2.515044     -7.011500      5.239251
  H      -5.440067     -6.396460      4.596254
  H      -4.443017     -7.707912      3.910047
  H      -6.845594     -4.077207      2.210081
  H      -6.816120     -5.083965      3.660765
  H      -4.802429     -4.944761      1.366054
  H      -5.694550     -6.385556      1.923690
  H      -1.215002     -5.194783      1.450789
  H      -2.783471     -4.785963      0.746995
  H      -2.136875     -6.541969      3.169772
  H      -3.082886     -6.995866      1.728878
  C      -0.468820     -2.727296      1.275682
  C      -1.822651     -2.538320      1.959402
  C      -2.891795     -1.939064      1.029792
  C      -2.583670     -0.518010      0.534851
  C      -3.797286      0.082832     -0.125667
  C      -4.812520      0.666671      0.645902
  C      -5.978654      1.148666      0.056943
  C      -6.176461      1.066246     -1.332950
  C      -7.420849      1.565959     -1.956878
  C      -7.404691      2.169244     -3.226664
  C      -8.580596      2.637314     -3.812371
  C      -9.799548      2.511807     -3.142024
  C      -9.831289      1.913839     -1.880148
  C      -8.654983      1.447192     -1.294474
  C      -5.151984      0.493090     -2.105656
  C      -3.986497      0.010274     -1.511799
  C      -7.032633     -1.654165      3.046670
  C      -6.263694     -2.354904      4.170375
  C      -7.203916     -2.828074      5.293443
  C      -6.452864     -3.352333      6.523190
  C      -7.212644     -4.328261      7.385885
  C      -7.785711     -5.485338      6.835831
  C      -8.449539     -6.413118      7.633070
  C      -8.568629     -6.226463      9.022031
  C      -9.279637     -7.207852      9.866196
  C      -9.247451     -8.580310      9.560115
  C      -9.909296     -9.509790     10.359500
  C     -10.622120     -9.086253     11.482856
  C     -10.666021     -7.726759     11.797825
  C     -10.001868     -6.799053     11.000055
  C      -7.986265     -5.073426      9.574364
  C      -7.323291     -4.146404      8.771144
  C      -1.112745     -5.130584      6.940213
  C      -2.563727     -4.646680      6.867417
  C      -3.435577     -5.058800      8.080409
  C      -3.060624     -6.336245      8.852177
  C      -4.046747     -6.597987      9.962995
  C      -4.100208     -5.764883     11.091263
  C      -5.040362     -5.975545     12.096205
  C      -5.962793     -7.034401     12.015765
  C      -6.963265     -7.257814     13.081081
  C      -7.341835     -8.558026     13.457561
  C      -8.276991     -8.766394     14.470483
  C      -8.857682     -7.677862     15.128556
  C      -8.495518     -6.378467     14.761512
  C      -7.557614     -6.171441     13.750344
  C      -5.900472     -7.873258     10.891933
  C      -4.963627     -7.653224      9.883223
  H       0.242071     -3.235710      1.942300
  H      -0.047444     -1.744478      1.026052
  H      -0.549494     -3.297814      0.339565
  H      -1.684722     -1.840253      2.798144
  H      -3.844072     -1.916894      1.583594
  H      -3.048020     -2.599202      0.160530
  H      -1.739252     -0.533379     -0.170264
  H      -2.279500      0.101885      1.395270
  H      -4.680689      0.755261      1.727905
  H      -6.739384      1.623595      0.679194
  H      -6.454860      2.296300     -3.749238
  H      -8.543627      3.110986     -4.794588
  H     -10.719581      2.878175     -3.600243
  H     -10.779718      1.804225     -1.351513
  H      -8.694712      0.959772     -0.318676
  H      -5.280027      0.404392     -3.185969
  H      -3.210028     -0.438859     -2.136471
  H      -7.876784     -2.258907      2.684336
  H      -6.375641     -1.418208      2.197675
  H      -7.448641     -0.711305      3.428602
  H      -5.554570     -1.633547      4.597449
  H      -7.877820     -3.601997      4.893934
  H      -7.856347     -1.986617      5.574228
  H      -6.109268     -2.504386      7.136084
  H      -5.538677     -3.858163      6.170774
  H      -7.726700     -5.660439      5.757573
  H      -8.908743     -7.287412      7.167698
  H      -8.672109     -8.927495      8.700095
  H      -9.860819    -10.570912     10.108744
  H     -11.134596     -9.813463     12.113266
  H     -11.217274     -7.385584     12.674868
  H     -10.056848     -5.738787     11.250890
  H      -8.029869     -4.911935     10.652778
  H      -6.872958     -3.262805      9.229193
  H      -0.542219     -4.733603      6.088674
  H      -0.642454     -4.770198      7.866771
  H      -1.033460     -6.226195      6.934522
  H      -2.540078     -3.551819      6.855147
  H      -3.415054     -4.220854      8.794734
  H      -4.487482     -5.129785      7.757365
  H      -2.046029     -6.230138      9.268798
  H      -3.033207     -7.211882      8.186004
  H      -3.384628     -4.944026     11.190952
  H      -5.042398     -5.327312     12.975045
  H      -6.878916     -9.416058     12.964897
  H      -8.550283     -9.784876     14.752349
  H      -9.589036     -7.841356     15.922306
  H      -8.949791     -5.520491     15.263340
  H      -7.295511     -5.152348     13.457633
  H      -6.620540     -8.686236     10.792255
  H      -4.947839     -8.314659      9.012402
  N      -3.137034     -2.199071      4.867661
  H      -2.906833     -1.295474      5.291460
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.310932329881
  N      -2.325216     -3.787472      2.554602
  C      -2.249059     -4.962374      1.686769
  C      -2.832038     -6.164384      2.406569
  N      -4.039954     -5.739898      3.148918
  C      -5.183917     -5.446147      2.257333
  C      -6.142846     -4.520731      2.981118
  N      -5.390642     -3.479988      3.687278
  Mo     -3.493728     -3.734864      4.134311
  N      -3.128164     -5.043438      5.551773
  C      -3.403834     -6.471834      5.382246
  C      -4.390699     -6.666731      4.246838
  H      -3.845823     -6.883871      6.301065
  H      -2.466449     -7.027189      5.201015
  H      -5.397755     -6.402742      4.595834
  H      -4.409622     -7.711595      3.892724
  H      -6.824571     -4.071619      2.241842
  H      -6.776432     -5.085836      3.687946
  H      -4.788903     -4.934578      1.370006
  H      -5.679894     -6.375686      1.930360
  H      -1.203387     -5.182057      1.419818
  H      -2.780161     -4.768174      0.736691
  H      -2.108116     -6.538077      3.143476
  H      -3.064530     -6.984288      1.706145
  C      -0.457611     -2.713754      1.256268
  C      -1.805822     -2.530293      1.951413
  C      -2.884552     -1.929864      1.034548
  C      -2.587147     -0.504832      0.543727
  C      -3.811755      0.090727     -0.101309
  C      -4.814867      0.678659      0.682639
  C      -5.992969      1.150881      0.110198
  C      -6.215518      1.052475     -1.274872
  C      -7.473999      1.538261     -1.881882
  C      -7.484412      2.124351     -3.160245
  C      -8.673685      2.575340     -3.731767
  C      -9.879765      2.449342     -3.038480
  C      -9.885026      1.869236     -1.766996
  C      -8.695412      1.419451     -1.195510
  C      -5.203320      0.475090     -2.059923
  C      -4.025074      0.004288     -1.482734
  C      -7.000055     -1.655904      3.080141
  C      -6.229041     -2.360683      4.198502
  C      -7.163866     -2.842229      5.323037
  C      -6.410704     -3.376404      6.549999
  C      -7.178585     -4.351377      7.407105
  C      -7.739034     -5.513479      6.853201
  C      -8.418560     -6.437234      7.642394
  C      -8.562818     -6.242310      9.027375
  C      -9.289585     -7.220195      9.864685
  C      -9.250799     -8.595068      9.571638
  C      -9.931338     -9.517798     10.365517
  C     -10.665652     -9.085253     11.472354
  C     -10.712457     -7.724002     11.776500
  C     -10.032021     -6.802628     10.982469
  C      -7.990539     -5.085961      9.584008
  C      -7.314373     -4.161680      8.788633
  C      -1.055875     -5.196339      6.921328
  C      -2.497093     -4.684143      6.854817
  C      -3.373472     -5.084887      8.069599
  C      -3.011666     -6.361714      8.849511
  C      -4.013707     -6.611124      9.949397
  C      -4.082080     -5.763455     11.064845
  C      -5.046054     -5.949739     12.051249
  C      -5.978539     -6.998586     11.964824
  C      -7.012841     -7.185157     13.004365
  C      -7.429728     -8.473115     13.387232
  C      -8.403155     -8.647108     14.369206
  C      -8.982811     -7.535986     14.989639
  C      -8.579577     -6.248337     14.618621
  C      -7.605356     -6.075808     13.636987
  C      -5.896534     -7.858399     10.857929
  C      -4.934516     -7.663051      9.868320
  H       0.259462     -3.224846      1.914071
  H      -0.039849     -1.729203      1.007885
  H      -0.546727     -3.281063      0.318812
  H      -1.661933     -1.834994      2.791351
  H      -3.831850     -1.914352      1.597032
  H      -3.044462     -2.586194      0.163036
  H      -1.750636     -0.513773     -0.170512
  H      -2.277292      0.114666      1.402133
  H      -4.663999      0.777566      1.761285
  H      -6.744097      1.629271      0.741362
  H      -6.545281      2.250529     -3.701680
  H      -8.657402      3.035177     -4.722196
  H     -10.810150      2.801675     -3.486322
  H     -10.823022      1.758771     -1.220835
  H      -8.714759      0.944631     -0.212098
  H      -5.351302      0.373422     -3.136552
  H      -3.258788     -0.448901     -2.116845
  H      -7.842007     -2.259029      2.710693
  H      -6.342529     -1.410840      2.233887
  H      -7.418277     -0.717722      3.470300
  H      -5.521544     -1.639878      4.629982
  H      -7.840267     -3.611732      4.920338
  H      -7.813227     -2.001917      5.612774
  H      -6.065573     -2.534996      7.170292
  H      -5.497068     -3.882544      6.194375
  H      -7.658587     -5.695462      5.777882
  H      -8.868303     -7.315081      7.173886
  H      -8.659098     -8.948536      8.724895
  H      -9.879364    -10.580727     10.124604
  H     -11.191934     -9.807157     12.098720
  H     -11.278098     -7.375874     12.641902
  H     -10.088791     -5.740529     11.224023
  H      -8.051026     -4.922045     10.660810
  H      -6.871336     -3.276571      9.251539
  H      -0.481806     -4.810154      6.067451
  H      -0.576162     -4.844009      7.846024
  H      -0.997740     -6.293332      6.914977
  H      -2.452731     -3.589653      6.846725
  H      -3.344706     -4.244487      8.780613
  H      -4.423574     -5.148839      7.745487
  H      -2.002740     -6.256904      9.278969
  H      -2.980496     -7.239492      8.187262
  H      -3.363021     -4.946069     11.167271
  H      -5.062983     -5.285998     12.917945
  H      -6.969751     -9.348675     12.922309
  H      -8.707432     -9.656692     14.655719
  H      -9.744436     -7.672951     15.758926
  H      -9.032661     -5.372959     15.091010
  H      -7.313053     -5.065699     13.337736
  H      -6.619273     -8.669559     10.755631
  H      -4.905974     -8.337270      9.008123
  N      -3.087561     -2.210350      4.876177
  H      -2.857144     -1.310267      5.306323
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311029964277
  N      -2.335922     -3.793930      2.553053
  C      -2.257887     -4.970071      1.687356
  C      -2.829869     -6.173929      2.411541
  N      -4.039305     -5.756818      3.154700
  C      -5.188650     -5.473088      2.266616
  C      -6.148883     -4.550236      2.989758
  N      -5.399493     -3.501656      3.687280
  Mo     -3.500141     -3.743264      4.136068
  N      -3.113264     -5.052387      5.548824
  C      -3.386537     -6.481049      5.385416
  C      -4.379375     -6.682242      4.256966
  H      -3.822236     -6.891783      6.308880
  H      -2.447438     -7.033045      5.201805
  H      -5.386235     -6.422714      4.609662
  H      -4.395234     -7.728253      3.906409
  H      -6.835685     -4.107799      2.251976
  H      -6.776829     -5.113797      3.702406
  H      -4.799509     -4.966800      1.373865
  H      -5.682388     -6.407001      1.947997
  H      -1.212152     -5.184253      1.414835
  H      -2.795613     -4.780022      0.740094
  H      -2.102536     -6.541127      3.147712
  H      -3.058229     -6.996954      1.713267
  C      -0.468250     -2.723500      1.252828
  C      -1.816378     -2.537506      1.946973
  C      -2.893574     -1.935660      1.028791
  C      -2.594438     -0.508152      0.544558
  C      -3.817543      0.093502     -0.098207
  C      -4.814651      0.688582      0.687944
  C      -5.990965      1.168579      0.118384
  C      -6.217212      1.071183     -1.266266
  C      -7.472777      1.567864     -1.871006
  C      -7.478839      2.158120     -3.147118
  C      -8.664989      2.621574     -3.715131
  C      -9.872167      2.503667     -3.020878
  C      -9.881791      1.919269     -1.751735
  C      -8.695295      1.457515     -1.183319
  C      -5.211159      0.485689     -2.053433
  C      -4.035048      0.006734     -1.478904
  C      -7.018350     -1.683823      3.078953
  C      -6.241567     -2.383029      4.196215
  C      -7.170852     -2.863785      5.325202
  C      -6.414531     -3.395872      6.552091
  C      -7.181798     -4.373006      7.406286
  C      -7.721274     -5.544178      6.849875
  C      -8.399517     -6.473708      7.633106
  C      -8.564177     -6.273718      9.015109
  C      -9.287435     -7.259748      9.848064
  C      -9.225942     -8.636020      9.562720
  C      -9.909362     -9.564568     10.349081
  C     -10.669301     -9.136233     11.439710
  C     -10.738373     -7.773173     11.736064
  C     -10.054611     -6.846159     10.949992
  C      -8.013308     -5.107102      9.574416
  C      -7.337168     -4.177944      8.784785
  C      -1.040625     -5.213224      6.917431
  C      -2.477514     -4.690985      6.848855
  C      -3.357959     -5.080693      8.065428
  C      -3.002916     -6.356847      8.850198
  C      -4.005434     -6.596198      9.951966
  C      -4.069606     -5.741962     11.062496
  C      -5.034778     -5.917865     12.050241
  C      -5.971130     -6.964053     11.971072
  C      -7.009775     -7.136011     13.009712
  C      -7.430456     -8.416778     13.407601
  C      -8.408072     -8.575197     14.388557
  C      -8.988504     -7.456282     14.992229
  C      -8.582092     -6.176187     14.605648
  C      -7.603065     -6.018722     13.625735
  C      -5.890766     -7.832315     10.870272
  C      -4.929318     -7.645787      9.878763
  H       0.248860     -3.233656      1.911547
  H      -0.050207     -1.739537      1.002001
  H      -0.558019     -3.293264      0.316657
  H      -1.672014     -1.841226      2.786042
  H      -3.842980     -1.921795      1.588396
  H      -3.050950     -2.588603      0.153970
  H      -1.756705     -0.514164     -0.168356
  H      -2.284984      0.107361      1.405869
  H      -4.659797      0.788046      1.765990
  H      -6.736856      1.653500      0.751063
  H      -6.538685      2.279208     -3.688680
  H      -8.645208      3.085595     -4.703067
  H     -10.799933      2.866050     -3.466129
  H     -10.820724      1.815244     -1.204646
  H      -8.718113      0.980487     -0.201316
  H      -5.362844      0.383979     -3.129517
  H      -3.273326     -0.451701     -2.114835
  H      -7.858752     -2.289107      2.711234
  H      -6.363522     -1.436397      2.231660
  H      -7.439035     -0.746597      3.468868
  H      -5.535173     -1.658371      4.623683
  H      -7.849538     -3.633462      4.927128
  H      -7.818089     -2.021914      5.616214
  H      -6.068586     -2.555993      7.173912
  H      -5.500140     -3.901998      6.196108
  H      -7.622430     -5.731026      5.777104
  H      -8.830276     -7.360416      7.162325
  H      -8.615992     -8.984993      8.727087
  H      -9.840383    -10.628881     10.114272
  H     -11.199584     -9.862284     12.058658
  H     -11.324174     -7.427847     12.588380
  H     -10.130145     -5.782427     11.182912
  H      -8.087423     -4.941754     10.650177
  H      -6.906956     -3.287502      9.251320
  H      -0.464094     -4.841110      6.059355
  H      -0.557623     -4.854920      7.837092
  H      -0.990667     -6.310206      6.922765
  H      -2.425534     -3.596963      6.834042
  H      -3.322426     -4.238823      8.774340
  H      -4.407817     -5.138045      7.741284
  H      -1.993772     -6.253189      9.279728
  H      -2.974170     -7.238096      8.192044
  H      -3.346050     -4.928137     11.161248
  H      -5.048569     -5.248863     12.913015
  H      -6.970637     -9.298234     12.955701
  H      -8.715428     -9.579530     14.686623
  H      -9.754024     -7.581496     15.759887
  H      -9.036161     -5.295033     15.063900
  H      -7.307568     -5.014131     13.314943
  H      -6.614225     -8.643271     10.772767
  H      -4.902484     -8.326543      9.023539
  N      -3.098328     -2.214314      4.868137
  H      -2.871147     -1.312718      5.296403
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6385.993173208601
  N      -2.313683     -3.794617      2.537831
  C      -2.244161     -4.967569      1.666833
  C      -2.803645     -6.175674      2.393241
  N      -4.005079     -5.765257      3.152898
  C      -5.167044     -5.478477      2.281288
  C      -6.118523     -4.558914      3.020999
  N      -5.360706     -3.512379      3.713564
  Mo     -3.455773     -3.752298      4.137429
  N      -3.047286     -5.069346      5.537980
  C      -3.320181     -6.498024      5.371900
  C      -4.327930     -6.696465      4.255628
  H      -3.741670     -6.913609      6.300240
  H      -2.382068     -7.046764      5.174093
  H      -5.330697     -6.441126      4.621936
  H      -4.346404     -7.741007      3.900436
  H      -6.815373     -4.112909      2.294740
  H      -6.737700     -5.125108      3.739195
  H      -4.790270     -4.969838      1.384597
  H      -5.664526     -6.411565      1.966140
  H      -1.201544     -5.177407      1.379411
  H      -2.794885     -4.774959      0.727671
  H      -2.066476     -6.543899      3.118779
  H      -3.038508     -6.996724      1.694803
  C      -0.462034     -2.714718      1.221515
  C      -1.804330     -2.534932      1.928145
  C      -2.892391     -1.936507      1.019961
  C      -2.603659     -0.507228      0.534257
  C      -3.836705      0.090878     -0.093045
  C      -4.818566      0.696118      0.704528
  C      -6.005388      1.170100      0.151438
  C      -6.257367      1.056922     -1.227652
  C      -7.524481      1.545769     -1.814390
  C      -7.554835      2.124453     -3.095386
  C      -8.752162      2.580675     -3.645776
  C      -9.946132      2.466789     -2.928803
  C      -9.931496      1.893750     -1.654733
  C      -8.733887      1.439528     -1.103776
  C      -5.265886      0.462424     -2.026858
  C      -4.079744     -0.011629     -1.468636
  C      -6.972153     -1.679696      3.126405
  C      -6.193581     -2.391646      4.233814
  C      -7.119606     -2.873721      5.364109
  C      -6.362901     -3.421400      6.583023
  C      -7.140178     -4.396452      7.430576
  C      -7.673256     -5.566628      6.868594
  C      -8.371527     -6.489180      7.641630
  C      -8.563127     -6.282090      9.019080
  C      -9.310439     -7.259045      9.839858
  C      -9.257225     -8.635274      9.555647
  C      -9.969511     -9.554550     10.325804
  C     -10.751052     -9.116586     11.397933
  C     -10.811330     -7.753040     11.693431
  C     -10.098088     -6.835391     10.924174
  C      -8.016089     -5.118695      9.584949
  C      -7.320339     -4.196080      8.805047
  C      -0.985369     -5.255769      6.921234
  C      -2.413357     -4.712047      6.840004
  C      -3.310962     -5.082764      8.051161
  C      -2.973558     -6.353779      8.851653
  C      -3.994698     -6.582368      9.938329
  C      -4.080321     -5.714089     11.036386
  C      -5.061217     -5.880795     12.010133
  C      -5.992780     -6.930993     11.929234
  C      -7.050160     -7.089218     12.951082
  C      -7.474661     -8.362974     13.363692
  C      -8.470061     -8.506554     14.329078
  C      -9.064938     -7.380119     14.901957
  C      -8.655962     -6.107228     14.499465
  C      -7.658668     -5.964195     13.535445
  C      -5.890359     -7.813815     10.841953
  C      -4.913680     -7.635973      9.863619
  H       0.263250     -3.222942      1.872728
  H      -0.050318     -1.728643      0.968438
  H      -0.557834     -3.283257      0.285253
  H      -1.655374     -1.839383      2.767092
  H      -3.836982     -1.926218      1.587681
  H      -3.056107     -2.589040      0.145863
  H      -1.773626     -0.508868     -0.187869
  H      -2.286775      0.108107      1.393035
  H      -4.643461      0.807873      1.778280
  H      -6.739482      1.662269      0.792243
  H      -6.624876      2.242941     -3.654713
  H      -8.751231      3.036269     -4.637431
  H     -10.882549      2.823634     -3.360267
  H     -10.860117      1.793210     -1.089618
  H      -8.737730      0.971944     -0.117213
  H      -5.437974      0.348242     -3.098633
  H      -3.330251     -0.477954     -2.113394
  H      -7.817607     -2.277085      2.757862
  H      -6.320146     -1.428189      2.278356
  H      -7.386081     -0.743323      3.524978
  H      -5.479802     -1.674443      4.661461
  H      -7.808159     -3.634759      4.966383
  H      -7.757257     -2.028677      5.665497
  H      -6.007690     -2.589299      7.210130
  H      -5.452760     -3.932092      6.223421
  H      -7.553996     -5.757447      5.798501
  H      -8.797072     -7.374964      7.166719
  H      -8.632340     -8.990948      8.733406
  H      -9.907547    -10.619341     10.092295
  H     -11.305759     -9.835450     12.002809
  H     -11.412950     -7.400310     12.532356
  H     -10.167017     -5.770857     11.154374
  H      -8.110273     -4.950338     10.658899
  H      -6.894956     -3.306766      9.277052
  H      -0.397403     -4.901875      6.063194
  H      -0.502286     -4.895284      7.839796
  H      -0.951454     -6.353176      6.938839
  H      -2.344387     -3.619015      6.819879
  H      -3.278226     -4.234881      8.752799
  H      -4.357601     -5.136219      7.715368
  H      -1.971369     -6.249734      9.297154
  H      -2.935891     -7.240409      8.200790
  H      -3.359932     -4.898111     11.138526
  H      -5.090704     -5.201830     12.864484
  H      -7.004572     -9.249980     12.935858
  H      -8.780512     -9.505686     14.638439
  H      -9.844501     -7.493947     15.657204
  H      -9.120880     -5.220297     14.933594
  H      -7.359380     -4.965064     13.213417
  H      -6.609740     -8.627846     10.741451
  H      -4.869084     -8.328536      9.018686
  N      -3.046907     -2.226516      4.870739
  H      -2.819438     -1.326785      5.303571
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311020268412
  N      -2.310858     -3.793666      2.537157
  C      -2.242005     -4.966342      1.664613
  C      -2.797541     -6.176523      2.390657
  N      -3.998121     -5.769765      3.153907
  C      -5.163461     -5.482155      2.285768
  C      -6.114048     -4.562585      3.028757
  N      -5.354311     -3.516798      3.721696
  Mo     -3.448365     -3.755143      4.140742
  N      -3.031124     -5.073627      5.537829
  C      -3.303767     -6.503077      5.371679
  C      -4.315158     -6.702765      4.257320
  H      -3.720980     -6.919460      6.301815
  H      -2.365607     -7.050953      5.171717
  H      -5.317431     -6.450092      4.626891
  H      -4.333287     -7.747048      3.900900
  H      -6.812830     -4.115085      2.305111
  H      -6.732715     -5.129224      3.747340
  H      -4.789577     -4.972948      1.388071
  H      -5.661345     -6.414891      1.970745
  H      -1.199898     -5.173474      1.374119
  H      -2.795313     -4.773779      0.727117
  H      -2.057749     -6.544016      3.113811
  H      -3.032246     -6.997490      1.692187
  C      -0.463083     -2.710714      1.216040
  C      -1.804034     -2.533081      1.925522
  C      -2.894598     -1.936814      1.018087
  C      -2.608530     -0.507252      0.531075
  C      -3.843102      0.090268     -0.094350
  C      -4.822600      0.698461      0.704253
  C      -6.011248      1.171095      0.153172
  C      -6.267051      1.054788     -1.225023
  C      -7.535855      1.542043     -1.809097
  C      -7.570212      2.120370     -3.090254
  C      -8.769566      2.575611     -3.637580
  C      -9.961058      2.460912     -2.917427
  C      -9.942248      1.887997     -1.643502
  C      -8.742689      1.435020     -1.095530
  C      -5.277468      0.458516     -2.025826
  C      -4.089904     -0.015539     -1.469440
  C      -6.962748     -1.677196      3.142645
  C      -6.182858     -2.394452      4.245726
  C      -7.108099     -2.876387      5.376236
  C      -6.350184     -3.429412      6.589895
  C      -7.128391     -4.404533      7.436628
  C      -7.662042     -5.571840      6.873733
  C      -8.364478     -6.491940      7.645120
  C      -8.560032     -6.284237      9.021909
  C      -9.314101     -7.256265      9.839064
  C      -9.266423     -8.630876      9.550928
  C      -9.986421     -9.546498     10.315743
  C     -10.771191     -9.106336     11.385477
  C     -10.826029     -7.743684     11.684665
  C     -10.104268     -6.829758     10.921505
  C      -8.011301     -5.125327      9.589250
  C      -7.311365     -4.205009      8.810667
  C      -0.970307     -5.263101      6.924124
  C      -2.396963     -4.716086      6.839280
  C      -3.299858     -5.080837      8.048910
  C      -2.968640     -6.350800      8.852676
  C      -3.994306     -6.578364      9.934983
  C      -4.082911     -5.709707     11.032599
  C      -5.066245     -5.876503     12.003725
  C      -5.998102     -6.926123     11.920445
  C      -7.058024     -7.083233     12.939459
  C      -7.485887     -8.354870     13.352180
  C      -8.483963     -8.496062     14.315072
  C      -9.078452     -7.369668     14.885567
  C      -8.667140     -6.099060     14.482107
  C      -7.666741     -5.958113     13.520535
  C      -5.893432     -7.808515     10.833480
  C      -4.914178     -7.630692      9.857368
  H       0.264593     -3.217088      1.865764
  H      -0.054088     -1.723708      0.962078
  H      -0.558761     -3.278990      0.279989
  H      -1.655023     -1.837187      2.764179
  H      -3.838365     -1.927238      1.586738
  H      -3.059637     -2.589782      0.144492
  H      -1.779339     -0.507874     -0.192317
  H      -2.290810      0.108272      1.389642
  H      -4.644289      0.813361      1.777219
  H      -6.743752      1.664642      0.794612
  H      -6.641841      2.239665     -3.651910
  H      -8.771878      3.031151     -4.628816
  H     -10.899014      2.817044     -3.346347
  H     -10.869125      1.787022     -1.075705
  H      -8.743038      0.968054     -0.108970
  H      -5.452807      0.342038     -3.096853
  H      -3.342359     -0.483773     -2.115188
  H      -7.811195     -2.271266      2.775361
  H      -6.312620     -1.424980      2.293476
  H      -7.373086     -0.740328      3.543622
  H      -5.465657     -1.680308      4.672284
  H      -7.801092     -3.634782      4.980574
  H      -7.741508     -2.030124      5.682339
  H      -5.990597     -2.599061      7.217141
  H      -5.442125     -3.941765      6.228645
  H      -7.540426     -5.761916      5.803595
  H      -8.790745     -7.375201      7.169890
  H      -8.639658     -8.987708      8.730219
  H      -9.929167    -10.610385     10.079702
  H     -11.333224     -9.822609     11.985352
  H     -11.430464     -7.389289     12.521989
  H     -10.168547     -5.765927     11.153535
  H      -8.109221     -4.957361     10.663277
  H      -6.886244     -3.317230      9.283665
  H      -0.378670     -4.913813      6.066379
  H      -0.488211     -4.901041      7.842876
  H      -0.938386     -6.360790      6.945655
  H      -2.325026     -3.623028      6.817038
  H      -3.268019     -4.231779      8.749002
  H      -4.346036     -5.132237      7.709205
  H      -1.968291     -6.248453      9.302476
  H      -2.929256     -7.238348      8.202713
  H      -3.361847     -4.895069     11.137719
  H      -5.097084     -5.198724     12.858497
  H      -7.016818     -9.241881     12.926161
  H      -8.797093     -9.493745     14.624095
  H      -9.859924     -7.481556     15.638904
  H      -9.131407     -5.211939     14.914561
  H      -7.364515     -4.960435     13.198983
  H      -6.613962     -8.620629     10.729077
  H      -4.867418     -8.323233      9.012602
  N      -3.038112     -2.229479      4.873081
  H      -2.810218     -1.329472      5.306613
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.310545810875
  N      -2.353076     -3.796837      2.568684
  C      -2.259688     -4.974158      1.706135
  C      -2.840658     -6.177867      2.424343
  N      -4.061696     -5.761362      3.148246
  C      -5.195688     -5.484138      2.241150
  C      -6.169149     -4.561383      2.944125
  N      -5.434500     -3.508877      3.649737
  Mo     -3.543184     -3.746087      4.130105
  N      -3.174417     -5.045726      5.554420
  C      -3.444235     -6.475379      5.391180
  C      -4.418385     -6.682390      4.248307
  H      -3.894003     -6.884749      6.307082
  H      -2.502630     -7.027476      5.221684
  H      -5.431212     -6.422272      4.585605
  H      -4.427229     -7.729890      3.902628
  H      -6.844380     -4.124813      2.192698
  H      -6.806005     -5.125631      3.648447
  H      -4.793427     -4.978352      1.353841
  H      -5.682515     -6.419986      1.917101
  H      -1.209810     -5.188563      1.450363
  H      -2.783290     -4.787554      0.750115
  H      -2.122980     -6.541259      3.172564
  H      -3.055486     -7.002783      1.723906
  C      -0.470526     -2.726433      1.290723
  C      -1.826157     -2.541232      1.971128
  C      -2.893536     -1.936509      1.044638
  C      -2.588882     -0.507656      0.569668
  C      -3.804449      0.097157     -0.083223
  C      -4.812007      0.684367      0.695120
  C      -5.978397      1.173637      0.114158
  C      -6.185035      1.091497     -1.274065
  C      -7.428679      1.601722     -1.891664
  C      -7.412330      2.201004     -3.163265
  C      -8.586822      2.677513     -3.744282
  C      -9.804921      2.564582     -3.067136
  C      -9.836863      1.971552     -1.802265
  C      -8.661929      1.495837     -1.221408
  C      -5.170264      0.510703     -2.052725
  C      -4.002922      0.024908     -1.467178
  C      -7.063768     -1.717047      3.003176
  C      -6.295464     -2.397397      4.140095
  C      -7.236139     -2.882248      5.259249
  C      -6.486785     -3.392216      6.502606
  C      -7.248216     -4.368242      7.363982
  C      -7.767399     -5.558007      6.820893
  C      -8.427040     -6.492713      7.615109
  C      -8.592292     -6.280869      8.995582
  C      -9.286400     -7.276444      9.844891
  C      -9.187342     -8.656664      9.583731
  C      -9.829088     -9.594848     10.397050
  C     -10.582819     -9.172909     11.491977
  C     -10.689022     -7.806801     11.764702
  C     -10.049692     -6.869899     10.949832
  C      -8.069703     -5.089548      9.539902
  C      -7.411362     -4.156070      8.739843
  C      -1.085851     -5.190590      6.899246
  C      -2.528898     -4.682414      6.849292
  C      -3.384702     -5.084220      8.077286
  C      -3.010066     -6.361048      8.851964
  C      -3.991559     -6.602385      9.972419
  C      -4.025673     -5.760733     11.094433
  C      -4.976076     -5.936793     12.096677
  C      -5.928268     -6.969300     12.019232
  C      -6.957685     -7.140325     13.067064
  C      -7.408135     -8.423113     13.435377
  C      -8.384199     -8.582878     14.417046
  C      -8.932475     -7.462456     15.052408
  C      -8.492531     -6.179848     14.699274
  C      -7.516861     -6.021670     13.716978
  C      -5.876152     -7.826111     10.908215
  C      -4.927602     -7.641748      9.904232
  H       0.238955     -3.238702      1.955837
  H      -0.049220     -1.742495      1.046576
  H      -0.551302     -3.294241      0.352680
  H      -1.690309     -1.846020      2.812232
  H      -3.847856     -1.925911      1.595739
  H      -3.040369     -2.585950      0.166154
  H      -1.744705     -0.512257     -0.135164
  H      -2.287908      0.104300      1.436134
  H      -4.672718      0.771442      1.776039
  H      -6.731714      1.654178      0.741221
  H      -6.463651      2.317266     -3.691785
  H      -8.549683      3.147271     -4.729725
  H     -10.723670      2.937114     -3.522516
  H     -10.784203      1.870959     -1.268874
  H      -8.702362      1.011620     -0.243205
  H      -5.306119      0.422197     -3.131933
  H      -3.232837     -0.427255     -2.097183
  H      -7.890388     -2.337040      2.626503
  H      -6.398209     -1.468611      2.163505
  H      -7.503167     -0.782224      3.380488
  H      -5.605780     -1.660915      4.574182
  H      -7.896743     -3.664788      4.854671
  H      -7.901114     -2.047013      5.534398
  H      -6.161034     -2.539415      7.118042
  H      -5.561818     -3.892135      6.161274
  H      -7.664451     -5.757328      5.750784
  H      -8.840443     -7.395585      7.153001
  H      -8.577007     -9.001493      8.749145
  H      -9.729334    -10.661419     10.181530
  H     -11.077506     -9.906201     12.134343
  H     -11.268665     -7.466456     12.620917
  H     -10.152439     -5.804947     11.167835
  H      -8.149118     -4.909512     10.612449
  H      -7.001685     -3.248240      9.195257
  H      -0.524735     -4.807411      6.036002
  H      -0.595575     -4.832365      7.815541
  H      -1.025748     -6.287044      6.896929
  H      -2.486409     -3.587989      6.838671
  H      -3.342505     -4.244398      8.788293
  H      -4.438125     -5.148020      7.769526
  H      -1.992822     -6.257171      9.261623
  H      -2.994665     -7.240349      8.191810
  H      -3.293379     -4.953414     11.187102
  H      -4.969678     -5.274983     12.965496
  H      -6.974169     -9.306478     12.957112
  H      -8.715827     -9.588771     14.690974
  H      -9.696978     -7.588299     15.820707
  H      -8.921044     -5.297316     15.183017
  H      -7.199338     -5.014768     13.428716
  H      -6.608767     -8.629586     10.816502
  H      -4.923947     -8.312824      9.040873
  N      -3.160142     -2.212444      4.865779
  H      -2.938415     -1.309119      5.291005
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311116737529
  N      -2.329970     -3.793644      2.549870
  C      -2.247743     -4.967561      1.680300
  C      -2.808792     -6.177903      2.402324
  N      -4.019910     -5.773200      3.149497
  C      -5.174037     -5.492906      2.266039
  C      -6.136397     -4.573395      2.992086
  N      -5.389484     -3.523440      3.691406
  Mo     -3.488863     -3.755535      4.136790
  N      -3.081059     -5.067206      5.541948
  C      -3.352574     -6.497063      5.378232
  C      -4.348753     -6.702426      4.252034
  H      -3.782248     -6.909973      6.303570
  H      -2.412501     -7.046393      5.191806
  H      -5.356261     -6.450509      4.608742
  H      -4.360047     -7.748084      3.899877
  H      -6.825966     -4.131143      2.256773
  H      -6.762679     -5.139941      3.704120
  H      -4.790441     -4.985797      1.371256
  H      -5.665693     -6.428218      1.948485
  H      -1.201802     -5.173599      1.402953
  H      -2.790265     -4.778575      0.735649
  H      -2.076565     -6.540777      3.135802
  H      -3.031123     -7.001306      1.702577
  C      -0.466919     -2.711733      1.250203
  C      -1.815626     -2.533892      1.945221
  C      -2.895612     -1.935038      1.027656
  C      -2.603789     -0.503633      0.550574
  C      -3.830289      0.097310     -0.086556
  C      -4.820661      0.698511      0.703601
  C      -5.999946      1.178835      0.139805
  C      -6.235486      1.076456     -1.242880
  C      -7.493305      1.574494     -1.841392
  C      -7.505226      2.164179     -3.117692
  C      -8.693763      2.629935     -3.679331
  C      -9.896942      2.514984     -2.978282
  C      -9.900508      1.930936     -1.709158
  C      -8.711686      1.466961     -1.147123
  C      -5.235949      0.485228     -2.034532
  C      -4.057365      0.004575     -1.465661
  C      -7.009857     -1.705235      3.084705
  C      -6.233060     -2.406333      4.201388
  C      -7.163987     -2.890300      5.327321
  C      -6.408280     -3.425815      6.551900
  C      -7.178663     -4.401425      7.405376
  C      -7.699556     -5.581485      6.853045
  C      -8.386715     -6.505738      7.633992
  C      -8.578367     -6.290750      9.010362
  C      -9.309366     -7.270531      9.841272
  C      -9.239273     -8.647589      9.566422
  C      -9.928713     -9.571397     10.351448
  C     -10.704236     -9.137506     11.429068
  C     -10.781220     -7.773017     11.715356
  C     -10.091221     -6.850691     10.931133
  C      -8.046611     -5.115444      9.565936
  C      -7.362455     -4.191046      8.778043
  C      -1.008321     -5.244981      6.910868
  C      -2.439371     -4.707248      6.839039
  C      -3.325191     -5.079491      8.057699
  C      -2.981839     -6.352068      8.852516
  C      -3.991615     -6.581582      9.949461
  C      -4.053066     -5.726394     11.059718
  C      -5.022354     -5.895593     12.044632
  C      -5.967369     -6.933743     11.961968
  C      -7.014309     -7.094651     12.993895
  C      -7.458394     -8.369524     13.384116
  C      -8.447632     -8.515852     14.355050
  C      -9.016835     -7.390942     14.956872
  C      -8.587627     -6.116751     14.577751
  C      -7.596639     -5.971057     13.607631
  C      -5.889995     -7.802327     10.861720
  C      -4.923985     -7.623033      9.873037
  H       0.253288     -3.219320      1.907318
  H      -0.054594     -1.724860      1.001743
  H      -0.553099     -3.279124      0.312601
  H      -1.675202     -1.838584      2.785770
  H      -3.845517     -1.928563      1.586143
  H      -3.049467     -2.584550      0.149814
  H      -1.766548     -0.501622     -0.163199
  H      -2.296104      0.107906      1.415424
  H      -4.657994      0.802498      1.780005
  H      -6.740837      1.667724      0.775141
  H      -6.567775      2.283048     -3.664424
  H      -8.678684      3.093594     -4.667198
  H     -10.826498      2.879311     -3.418378
  H     -10.836447      1.829519     -1.156528
  H      -8.729520      0.991157     -0.164684
  H      -5.395345      0.380139     -3.109171
  H      -3.301054     -0.458251     -2.104903
  H      -7.848665     -2.310989      2.713560
  H      -6.354080     -1.453054      2.239429
  H      -7.433539     -0.769696      3.475938
  H      -5.528001     -1.681870      4.630648
  H      -7.844700     -3.658698      4.929296
  H      -7.809480     -2.048367      5.622512
  H      -6.062225     -2.585715      7.173833
  H      -5.492709     -3.932755      6.199609
  H      -7.578961     -5.779240      5.784293
  H      -8.802585     -7.399763      7.165943
  H      -8.616683     -9.000179      8.741896
  H      -9.853362    -10.636625     10.125676
  H     -11.241078     -9.859954     12.045802
  H     -11.378296     -7.423420     12.558661
  H     -10.172000     -5.786135     11.155349
  H      -8.144584     -4.938106     10.638015
  H      -6.950240     -3.291401      9.242193
  H      -0.427250     -4.889411      6.048671
  H      -0.520744     -4.882086      7.826535
  H      -0.969745     -6.342425      6.928813
  H      -2.373920     -3.613796      6.818359
  H      -3.285527     -4.232915      8.760513
  H      -4.374664     -5.132028      7.730688
  H      -1.974780     -6.251914      9.287414
  H      -2.953591     -7.237345      8.199515
  H      -3.322509     -4.919564     11.162297
  H      -5.032787     -5.227874     12.908123
  H      -7.009457     -9.255997     12.932666
  H      -8.773989     -9.516004     14.645826
  H      -9.791568     -7.506588     15.716526
  H      -9.031752     -5.230613     15.035244
  H      -7.282170     -4.970363     13.304056
  H      -6.620489     -8.605906     10.759005
  H      -4.898973     -8.304524      9.018350
  N      -3.093177     -2.225744      4.870129
  H      -2.869415     -1.323921      5.300497
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311104745933
  N      -2.285040     -3.799820      2.518493
  C      -2.216425     -4.967760      1.639727
  C      -2.753835     -6.185748      2.366536
  N      -3.949672     -5.793335      3.143887
  C      -5.125116     -5.508559      2.290395
  C      -6.072233     -4.597376      3.045913
  N      -5.312904     -3.550851      3.737140
  Mo     -3.402390     -3.779561      4.134568
  N      -2.958104     -5.101125      5.520179
  C      -3.227824     -6.531138      5.350713
  C      -4.248739     -6.732530      4.246227
  H      -3.632984     -6.953855      6.282828
  H      -2.289854     -7.074251      5.137880
  H      -5.249315     -6.488275      4.626645
  H      -4.263215     -7.775539      3.886417
  H      -6.779753     -4.150501      2.330868
  H      -6.681215     -5.170995      3.766998
  H      -4.763846     -4.995406      1.389924
  H      -5.622873     -6.442495      1.978129
  H      -1.176106     -5.165984      1.336566
  H      -2.782093     -4.775488      0.709430
  H      -2.003103     -6.548722      3.080909
  H      -2.987191     -7.006254      1.666928
  C      -0.455628     -2.698480      1.187412
  C      -1.791836     -2.533814      1.908994
  C      -2.894939     -1.940716      1.015538
  C      -2.622183     -0.507545      0.532541
  C      -3.869111      0.087297     -0.069610
  C      -4.822911      0.714942      0.744289
  C      -6.021642      1.188253      0.216732
  C      -6.313800      1.051871     -1.151950
  C      -7.592241      1.542465     -1.711590
  C      -7.651995      2.102948     -2.999352
  C      -8.859975      2.562604     -3.523238
  C     -10.035035      2.470714     -2.772068
  C      -9.990945      1.915707     -1.491011
  C      -8.782683      1.457868     -0.966707
  C      -5.350538      0.434366     -1.968194
  C      -4.152650     -0.039520     -1.435527
  C      -6.924183     -1.714932      3.162913
  C      -6.146483     -2.435437      4.266699
  C      -7.073961     -2.927853      5.390949
  C      -6.318347     -3.487781      6.606097
  C      -7.107706     -4.459307      7.447232
  C      -7.604624     -5.646896      6.888110
  C      -8.328378     -6.559908      7.648784
  C      -8.583016     -6.324331      9.011725
  C      -9.357269     -7.290181      9.820145
  C      -9.279539     -8.671907      9.569189
  C     -10.015178     -9.581742     10.328780
  C     -10.846423     -9.128823     11.354757
  C     -10.930726     -7.759417     11.617639
  C     -10.193786     -6.851104     10.859978
  C      -8.071747     -5.143659      9.575823
  C      -7.349114     -4.231632      8.807961
  C      -0.904357     -5.330795      6.912170
  C      -2.316444     -4.749261      6.819194
  C      -3.228896     -5.082318      8.030476
  C      -2.919749     -6.344529      8.855457
  C      -3.963646     -6.546031      9.925369
  C      -4.060898     -5.661801     11.010141
  C      -5.062796     -5.804854     11.966155
  C      -6.006292     -6.844101     11.878948
  C      -7.092991     -6.971189     12.873889
  C      -7.559602     -8.232000     13.282921
  C      -8.587423     -8.344560     14.217631
  C      -9.173206     -7.199704     14.764046
  C      -8.722108     -5.939333     14.365502
  C      -7.692801     -5.827174     13.431127
  C      -5.890512     -7.743857     10.807698
  C      -4.892369     -7.590425      9.847009
  H       0.280782     -3.204185      1.827923
  H      -0.055412     -1.707256      0.936406
  H      -0.555605     -3.261866      0.248662
  H      -1.641016     -1.840681      2.749493
  H      -3.832372     -1.939382      1.594841
  H      -3.064957     -2.590687      0.141106
  H      -1.804373     -0.501081     -0.203361
  H      -2.294512      0.104874      1.389136
  H      -4.615720      0.845356      1.809988
  H      -6.733414      1.698054      0.868699
  H      -6.736292      2.204480     -3.585571
  H      -8.881989      3.003989     -4.520939
  H     -10.979672      2.830522     -3.182691
  H     -10.904700      1.832763     -0.898935
  H      -8.763408      1.005562      0.026586
  H      -5.554350      0.303440     -3.032369
  H      -3.425423     -0.522751     -2.093089
  H      -7.766286     -2.311421      2.784459
  H      -6.269652     -1.451567      2.319915
  H      -7.343511     -0.783713      3.569345
  H      -5.434450     -1.721315      4.701555
  H      -7.764857     -3.684707      4.988159
  H      -7.710039     -2.084390      5.702459
  H      -5.962610     -2.659253      7.238281
  H      -5.407431     -4.000054      6.249693
  H      -7.435867     -5.858280      5.828359
  H      -8.724792     -7.460070      7.174556
  H      -8.615132     -9.038557      8.785179
  H      -9.933328    -10.651150     10.123009
  H     -11.421573     -9.840190     11.949938
  H     -11.569462     -7.395097     12.422440
  H     -10.280336     -5.782529     11.063954
  H      -8.215716     -4.954389     10.640680
  H      -6.953952     -3.328204      9.279776
  H      -0.305664     -5.011441      6.048222
  H      -0.412711     -4.964302      7.823805
  H      -0.899188     -6.427962      6.953331
  H      -2.215168     -3.659010      6.788200
  H      -3.189727     -4.223142      8.717654
  H      -4.272834     -5.126759      7.685076
  H      -1.924531     -6.246167      9.317669
  H      -2.880986     -7.240922      8.218170
  H      -3.333099     -4.852941     11.116815
  H      -5.101482     -5.114420     12.810826
  H      -7.099338     -9.133608     12.874322
  H      -8.931960     -9.334265     14.522590
  H      -9.978511     -7.289120     15.495149
  H      -9.178325     -5.037927     14.779853
  H      -7.359765     -4.837212     13.112598
  H      -6.616701     -8.550864     10.701958
  H      -4.837204     -8.296265      9.013729
  N      -2.999245     -2.254673      4.872980
  H      -2.777085     -1.356807      5.312019
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311110527545
  N      -2.299433     -3.794357      2.531142
  C      -2.223738     -4.960531      1.650700
  C      -2.763939     -6.180952      2.371210
  N      -3.967017     -5.792812      3.139357
  C      -5.136687     -5.512224      2.277089
  C      -6.090866     -4.601460      3.024038
  N      -5.338182     -3.552139      3.718762
  Mo     -3.431273     -3.775984      4.136457
  N      -2.987978     -5.100401      5.520565
  C      -3.256588     -6.530253      5.349901
  C      -4.271153     -6.732265      4.239772
  H      -3.665884     -6.953470      6.279773
  H      -2.316934     -7.072408      5.141874
  H      -5.274180     -6.489236      4.614613
  H      -4.282698     -7.775441      3.879913
  H      -6.793680     -4.156571      2.302881
  H      -6.704186     -5.174999      3.741741
  H      -4.770484     -5.000140      1.377828
  H      -5.630273     -6.448039      1.963153
  H      -1.181306     -5.156680      1.353225
  H      -2.784174     -4.767401      0.717343
  H      -2.017839     -6.543691      3.090706
  H      -2.989456     -7.000568      1.667874
  C      -0.456471     -2.690039      1.220909
  C      -1.800456     -2.527337      1.928698
  C      -2.893666     -1.932001      1.024492
  C      -2.619355     -0.494268      0.556819
  C      -3.859233      0.101179     -0.059196
  C      -4.826748      0.719772      0.745534
  C      -6.019407      1.193309      0.204181
  C      -6.291534      1.065914     -1.169607
  C      -7.563680      1.555784     -1.744175
  C      -7.607218      2.125157     -3.028903
  C      -8.809335      2.583030     -3.567896
  C      -9.994624      2.480385     -2.835211
  C      -9.966664      1.916585     -1.557275
  C      -8.764290      1.460468     -1.017903
  C      -5.314593      0.457306     -1.976349
  C      -4.122881     -0.016789     -1.429921
  C      -6.953865     -1.726183      3.124901
  C      -6.179480     -2.437044      4.237464
  C      -7.112724     -2.927033      5.358274
  C      -6.362900     -3.476396      6.581383
  C      -7.151162     -4.444776      7.427124
  C      -7.635873     -5.642390      6.877994
  C      -8.352683     -6.554938      7.645418
  C      -8.608968     -6.310649      9.006443
  C      -9.366218     -7.280127      9.826409
  C      -9.284036     -8.661064      9.576068
  C     -10.001477     -9.573829     10.349835
  C     -10.816324     -9.124927     11.391693
  C     -10.903246     -7.756433     11.655210
  C     -10.187140     -6.844979     10.881004
  C      -8.115579     -5.116310      9.558982
  C      -7.404224     -4.202048      8.783603
  C      -0.924274     -5.330183      6.897674
  C      -2.338406     -4.751242      6.817037
  C      -3.238962     -5.090907      8.035211
  C      -2.917891     -6.352695      8.856162
  C      -3.950902     -6.559175      9.936025
  C      -4.032492     -5.684980     11.030411
  C      -5.023285     -5.834351     11.997440
  C      -5.971875     -6.869249     11.911026
  C      -7.050452     -7.000971     12.914579
  C      -7.523749     -8.263946     13.310331
  C      -8.548207     -8.381312     14.248121
  C      -9.124397     -7.239273     14.810583
  C      -8.665759     -5.976832     14.426504
  C      -7.639421     -5.859843     13.489597
  C      -5.872107     -7.758473     10.829210
  C      -4.884268     -7.599654      9.858734
  H       0.273701     -3.196378      1.867850
  H      -0.054195     -1.698534      0.975502
  H      -0.546882     -3.251814      0.280363
  H      -1.658641     -1.835873      2.772185
  H      -3.839208     -1.938163      1.590551
  H      -3.049165     -2.575535      0.142847
  H      -1.790279     -0.478827     -0.166467
  H      -2.306954      0.112297      1.423235
  H      -4.635379      0.842492      1.815078
  H      -6.742394      1.695536      0.849678
  H      -6.683712      2.234600     -3.600850
  H      -8.818728      3.031123     -4.563090
  H     -10.934724      2.838596     -3.257680
  H     -10.888450      1.825071     -0.979682
  H      -8.757651      1.000975     -0.027522
  H      -5.502857      0.333047     -3.044276
  H      -3.384894     -0.493361     -2.080439
  H      -7.790842     -2.328674      2.744127
  H      -6.295326     -1.463769      2.284666
  H      -7.380400     -0.795175      3.524071
  H      -5.473292     -1.717606      4.672926
  H      -7.799461     -3.687473      4.954772
  H      -7.752571     -2.083488      5.661678
  H      -6.014048     -2.641722      7.209205
  H      -5.446754     -3.988371      6.235048
  H      -7.462119     -5.863178      5.821067
  H      -8.738345     -7.463772      7.178735
  H      -8.631004     -9.024545      8.780527
  H      -9.917448    -10.642295     10.143599
  H     -11.376273     -9.838595     11.998597
  H     -11.527641     -7.395172     12.473397
  H     -10.275493     -5.777274     11.085883
  H      -8.267251     -4.915778     10.620608
  H      -7.026391     -3.285558      9.246396
  H      -0.333121     -5.009044      6.029042
  H      -0.425698     -4.963750      7.805791
  H      -0.917337     -6.427419      6.937786
  H      -2.239243     -3.660486      6.788757
  H      -3.197394     -4.232834      8.723528
  H      -4.284583     -5.139637      7.698530
  H      -1.918901     -6.251417      9.309145
  H      -2.881682     -7.248216      8.217716
  H      -3.300290     -4.879952     11.136563
  H      -5.049438     -5.152008     12.849297
  H      -7.071908     -9.163659     12.888263
  H      -8.898173     -9.372664     14.542076
  H      -9.927567     -7.332454     15.543384
  H      -9.114178     -5.077483     14.853601
  H      -7.301460     -4.867969     13.181830
  H      -6.602308     -8.561962     10.723826
  H      -4.841324     -8.297873      9.018176
  N      -3.035497     -2.250712      4.878466
  H      -2.815844     -1.352482      5.317757
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311149589482
  N      -2.325388     -3.792237      2.544174
  C      -2.242175     -4.963233      1.670239
  C      -2.794953     -6.178186      2.391435
  N      -4.003767     -5.780594      3.146511
  C      -5.162999     -5.502564      2.269501
  C      -6.126627     -4.589456      3.002473
  N      -5.382222     -3.538795      3.702419
  Mo     -3.477770     -3.766548      4.136852
  N      -3.053766     -5.079638      5.535708
  C      -3.324146     -6.509680      5.369620
  C      -4.324527     -6.715022      4.247153
  H      -3.747363     -6.925862      6.296931
  H      -2.384612     -7.057575      5.176389
  H      -5.331530     -6.468063      4.608687
  H      -4.332970     -7.759269      3.890716
  H      -6.821008     -4.148583      2.270693
  H      -6.748072     -5.161187      3.714595
  H      -4.786117     -4.990634      1.374600
  H      -5.651659     -6.439037      1.951231
  H      -1.196518     -5.164189      1.388767
  H      -2.788777     -4.773657      0.728150
  H      -2.057155     -6.539198      3.120370
  H      -3.017392     -7.001202      1.691435
  C      -0.469398     -2.700091      1.244442
  C      -1.817064     -2.528675      1.942935
  C      -2.899927     -1.928826      1.029871
  C      -2.612560     -0.494261      0.559620
  C      -3.840310      0.106588     -0.075055
  C      -4.827406      0.711840      0.715946
  C      -6.007577      1.192401      0.153569
  C      -6.247264      1.085515     -1.227964
  C      -7.505534      1.584036     -1.825241
  C      -7.519680      2.167477     -3.104695
  C      -8.708421      2.632991     -3.666172
  C      -9.909567      2.524079     -2.961730
  C      -9.910863      1.946573     -1.689329
  C      -8.721810      1.482624     -1.127578
  C      -5.251197      0.489223     -2.020372
  C      -4.071468      0.009349     -1.453276
  C      -7.010479     -1.725031      3.109229
  C      -6.228375     -2.428203      4.220685
  C      -7.156490     -2.920866      5.344819
  C      -6.398297     -3.458619      6.566390
  C      -7.170239     -4.434076      7.418147
  C      -7.677310     -5.620682      6.867860
  C      -8.373788     -6.540858      7.645759
  C      -8.588586     -6.316318      9.017155
  C      -9.329204     -7.292780      9.843535
  C      -9.252184     -8.670961      9.574061
  C      -9.948611     -9.593752     10.352692
  C     -10.738710     -9.158275     11.419336
  C     -10.823441     -7.792913     11.700034
  C     -10.126308     -6.871436     10.922386
  C      -8.069565     -5.135307      9.571111
  C      -7.377586     -4.213789      8.785682
  C      -0.978092     -5.281118      6.896465
  C      -2.401968     -4.723193      6.827275
  C      -3.290236     -5.079970      8.048462
  C      -2.963495     -6.352195      8.850075
  C      -3.983514     -6.566623      9.940039
  C      -4.043370     -5.707437     11.047270
  C      -5.022217     -5.861901     12.024405
  C      -5.978443     -6.889291     11.937464
  C      -7.027724     -7.043387     12.967601
  C      -7.476845     -8.314778     13.361137
  C      -8.463139     -8.455298     14.335939
  C      -9.025977     -7.327527     14.937666
  C      -8.593047     -6.056453     14.553930
  C      -7.603802     -5.916568     13.580703
  C      -5.905269     -7.759846     10.838752
  C      -4.929983     -7.594691      9.856778
  H       0.253018     -3.209068      1.897971
  H      -0.059652     -1.710742      1.000410
  H      -0.555003     -3.262490      0.303833
  H      -1.676800     -1.836350      2.785842
  H      -3.849101     -1.928226      1.589772
  H      -3.053373     -2.575399      0.149767
  H      -1.775072     -0.486279     -0.153890
  H      -2.306953      0.113324      1.428063
  H      -4.661461      0.818690      1.791493
  H      -6.746299      1.684432      0.788970
  H      -6.583630      2.280647     -3.654298
  H      -8.695264      3.091265     -4.656811
  H     -10.839414      2.887973     -3.401656
  H     -10.845287      1.849904     -1.134220
  H      -8.737563      1.011357     -0.142737
  H      -5.414037      0.380934     -3.094267
  H      -3.317857     -0.457423     -2.092955
  H      -7.846491     -2.334267      2.738036
  H      -6.358527     -1.465985      2.263596
  H      -7.438243     -0.793646      3.505318
  H      -5.525599     -1.703069      4.652429
  H      -7.833457     -3.691328      4.944265
  H      -7.805570     -2.083515      5.644454
  H      -6.051548     -2.618758      7.188529
  H      -5.483115     -3.962598      6.210735
  H      -7.540474     -5.824818      5.802155
  H      -8.781008     -7.438595      7.178683
  H      -8.618056     -9.025156      8.758328
  H      -9.867837    -10.659306     10.130613
  H     -11.281455     -9.879665     12.031350
  H     -11.434650     -7.441848     12.533170
  H     -10.214439     -5.806332     11.142085
  H      -8.185076     -4.950047     10.640118
  H      -6.980922     -3.306821      9.247467
  H      -0.395909     -4.940625      6.028710
  H      -0.481099     -4.917840      7.807412
  H      -0.955167     -6.379149      6.923701
  H      -2.321019     -3.630643      6.803239
  H      -3.245027     -4.229073      8.746192
  H      -4.339826     -5.126083      7.719982
  H      -1.957970     -6.261686      9.291272
  H      -2.941102     -7.240328      8.200341
  H      -3.304690     -4.908347     11.152200
  H      -5.030623     -5.192480     12.886442
  H      -7.031583     -9.203328     12.911339
  H      -8.792607     -9.452780     14.630134
  H      -9.798916     -7.438230     15.700123
  H      -9.032121     -5.168140     15.011403
  H      -7.285300     -4.918405     13.274911
  H      -6.645088     -8.554588     10.733207
  H      -4.908224     -8.276956      9.002674
  N      -3.084676     -2.238267      4.875414
  H      -2.862454     -1.337134      5.308908
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311128129403
  N      -2.285580     -3.798614      2.517779
  C      -2.213797     -4.962731      1.633690
  C      -2.743958     -6.186212      2.357238
  N      -3.938928     -5.801974      3.140285
  C      -5.117648     -5.520092      2.291045
  C      -6.068327     -4.616919      3.052371
  N      -5.313778     -3.569952      3.746873
  Mo     -3.400412     -3.792753      4.136695
  N      -2.940655     -5.116077      5.514699
  C      -3.209418     -6.546027      5.342258
  C      -4.232287     -6.746840      4.239492
  H      -3.609811     -6.972072      6.275524
  H      -2.271979     -7.087891      5.123997
  H      -5.232811     -6.507544      4.623157
  H      -4.243361     -7.788216      3.874901
  H      -6.779353     -4.171745      2.339672
  H      -6.673277     -5.197093      3.771493
  H      -4.762098     -5.000427      1.392061
  H      -5.610737     -6.455312      1.975987
  H      -1.173255     -5.155300      1.328531
  H      -2.781641     -4.769384      0.705025
  H      -1.988836     -6.547840      3.067816
  H      -2.975811     -7.005586      1.655991
  C      -0.460686     -2.684662      1.192955
  C      -1.797776     -2.527933      1.914526
  C      -2.901630     -1.933743      1.023189
  C      -2.633748     -0.495741      0.551344
  C      -3.879936      0.098862     -0.052428
  C      -4.835182      0.727321      0.759012
  C      -6.032035      1.202156      0.227924
  C      -6.320808      1.066038     -1.141376
  C      -7.596159      1.560043     -1.705203
  C      -7.650738      2.117634     -2.994738
  C      -8.855273      2.580836     -3.523305
  C     -10.032146      2.495492     -2.775078
  C      -9.993216      1.943638     -1.492273
  C      -8.788341      1.482068     -0.963383
  C      -5.356535      0.446202     -1.954868
  C      -4.160245     -0.028087     -1.419139
  C      -6.931776     -1.737561      3.184171
  C      -6.151271     -2.461648      4.283407
  C      -7.078076     -2.964426      5.403394
  C      -6.321388     -3.524332      6.617247
  C      -7.111860     -4.496594      7.455750
  C      -7.592246     -5.691675      6.899513
  C      -8.322499     -6.602576      7.657103
  C      -8.599396     -6.359520      9.014322
  C      -9.377473     -7.325612      9.819055
  C      -9.292798     -8.707502      9.568428
  C     -10.025677     -9.620489     10.325521
  C     -10.861566     -9.171437     11.350245
  C     -10.953739     -7.802388     11.612565
  C     -10.220228     -6.890679     10.856780
  C      -8.103613     -5.172129      9.575771
  C      -7.376782     -4.260547      8.810209
  C      -0.880144     -5.369961      6.891972
  C      -2.284756     -4.768283      6.806068
  C      -3.195526     -5.086845      8.022134
  C      -2.901731     -6.348520      8.852487
  C      -3.952549     -6.532122      9.918328
  C      -4.039239     -5.646051     11.002323
  C      -5.048737     -5.769760     11.952089
  C      -6.009777     -6.792052     11.860485
  C      -7.096710     -6.907772     12.855742
  C      -7.576775     -8.163251     13.264326
  C      -8.600430     -8.266519     14.204357
  C      -9.170108     -7.116739     14.755991
  C      -8.706385     -5.861162     14.357036
  C      -7.680189     -5.758434     13.418058
  C      -5.907206     -7.692105     10.788439
  C      -4.902080     -7.556915      9.832382
  H       0.276500     -3.191367      1.831883
  H      -0.063079     -1.690439      0.947853
  H      -0.556996     -3.242790      0.250597
  H      -1.649724     -1.838292      2.758285
  H      -3.840101     -1.941177      1.600838
  H      -3.067168     -2.579430      0.144506
  H      -1.812663     -0.480392     -0.180733
  H      -2.312576      0.111145      1.414485
  H      -4.630544      0.857357      1.825280
  H      -6.745125      1.713079      0.877555
  H      -6.733378      2.213325     -3.578646
  H      -8.873419      3.019498     -4.522406
  H     -10.974251      2.857938     -3.189205
  H     -10.908526      1.865803     -0.902674
  H      -8.772837      1.031666      0.030967
  H      -5.557816      0.315645     -3.019656
  H      -3.431944     -0.512707     -2.074597
  H      -7.770270     -2.337390      2.803507
  H      -6.279463     -1.466350      2.342380
  H      -7.356126     -0.811243      3.595714
  H      -5.442600     -1.747187      4.723131
  H      -7.761566     -3.725491      4.995964
  H      -7.721154     -2.127385      5.716972
  H      -5.966913     -2.695015      7.249353
  H      -5.410432     -4.032601      6.258127
  H      -7.407612     -5.908522      5.843403
  H      -8.708327     -7.506929      7.184117
  H      -8.623611     -9.072155      8.786646
  H      -9.938008    -10.689188     10.119223
  H     -11.434090     -9.885014     11.944731
  H     -11.598484     -7.440906     12.414951
  H     -10.314480     -5.822778     11.061192
  H      -8.263511     -4.976062     10.637088
  H      -7.000399     -3.348610      9.278355
  H      -0.283623     -5.066187      6.020498
  H      -0.375944     -5.003450      7.797201
  H      -0.891508     -6.466973      6.942739
  H      -2.168426     -3.679443      6.772343
  H      -3.149225     -4.223472      8.704144
  H      -4.240421     -5.125565      7.677957
  H      -1.906656     -6.261550      9.317585
  H      -2.873259     -7.247781      8.218345
  H      -3.298558     -4.849286     11.110468
  H      -5.079330     -5.078451     12.796097
  H      -7.127792     -9.068699     12.853152
  H      -8.954784     -9.252195     14.509809
  H      -9.972589     -7.198319     15.491076
  H      -9.149917     -4.955922     14.775692
  H      -7.336740     -4.772213     13.100068
  H      -6.647759     -8.485648     10.680728
  H      -4.857950     -8.261098      8.997241
  N      -3.001299     -2.269968      4.882523
  H      -2.780050     -1.372727      5.324395
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311181248278
  N      -2.290006     -3.798931      2.523200
  C      -2.213328     -4.968025      1.646481
  C      -2.751348     -6.186399      2.372282
  N      -3.952762     -5.796022      3.141777
  C      -5.123539     -5.518133      2.280178
  C      -6.078910     -4.608636      3.027367
  N      -5.327296     -3.559079      3.722002
  Mo     -3.418545     -3.778964      4.131942
  N      -2.974905     -5.095279      5.520825
  C      -3.242005     -6.526104      5.354866
  C      -4.255996     -6.732734      4.244906
  H      -3.652184     -6.945555      6.285958
  H      -2.302386     -7.069315      5.149517
  H      -5.259140     -6.489343      4.619315
  H      -4.266257     -7.776705      3.887889
  H      -6.782615     -4.165574      2.306169
  H      -6.691108     -5.183389      3.744873
  H      -4.759367     -5.004436      1.381160
  H      -5.615270     -6.454713      1.966316
  H      -1.170726     -5.163992      1.350079
  H      -2.774040     -4.778998      0.712511
  H      -2.003105     -6.545872      3.091217
  H      -2.978103     -7.008806      1.672722
  C      -0.454384     -2.694824      1.203575
  C      -1.795622     -2.532382      1.916602
  C      -2.893753     -1.940487      1.016340
  C      -2.620640     -0.505259      0.539408
  C      -3.863861      0.090344     -0.068951
  C      -4.823696      0.714235      0.740466
  C      -6.018226      1.190086      0.205809
  C      -6.300118      1.060058     -1.165603
  C      -7.573611      1.554771     -1.732652
  C      -7.623278      2.118453     -3.019531
  C      -8.826077      2.583344     -3.550257
  C     -10.006241      2.493643     -2.806917
  C      -9.972346      1.935254     -1.527029
  C      -8.769202      1.472176     -0.995910
  C      -5.331116      0.445262     -1.977061
  C      -4.137459     -0.031023     -1.437421
  C      -6.939877     -1.729218      3.130494
  C      -6.167670     -2.444429      4.242101
  C      -7.101525     -2.936864      5.361122
  C      -6.350401     -3.483760      6.584984
  C      -7.138737     -4.451501      7.430706
  C      -7.625281     -5.648228      6.882310
  C      -8.345295     -6.557751      7.650425
  C      -8.606678     -6.310050      9.009986
  C      -9.371038     -7.274708      9.828792
  C      -9.275683     -8.658436      9.595512
  C      -9.995293     -9.568914     10.369441
  C     -10.828603     -9.114773     11.392855
  C     -10.931454     -7.743448     11.637449
  C     -10.210397     -6.834541     10.865454
  C      -8.107372     -5.119067      9.562405
  C      -7.387381     -4.211357      8.787652
  C      -0.919135     -5.315887      6.910582
  C      -2.332535     -4.737778      6.818270
  C      -3.240285     -5.070767      8.033560
  C      -2.928276     -6.335155      8.853838
  C      -3.966885     -6.542521      9.927953
  C      -4.046648     -5.677083     11.029278
  C      -5.040014     -5.829673     11.992836
  C      -5.992606     -6.859428     11.895835
  C      -7.067619     -7.000101     12.901247
  C      -7.539924     -8.267208     13.285664
  C      -8.556841     -8.394714     14.229775
  C      -9.126103     -7.258219     14.810567
  C      -8.669522     -5.991414     14.436497
  C      -7.651190     -5.864587     13.492583
  C      -5.897529     -7.737828     10.804740
  C      -4.906901     -7.575780      9.837698
  H       0.278346     -3.199486      1.849065
  H      -0.053792     -1.703015      0.955289
  H      -0.547021     -3.257819      0.263869
  H      -1.651266     -1.838950      2.757957
  H      -3.835144     -1.942695      1.589267
  H      -3.056062     -2.589244      0.139410
  H      -1.797711     -0.494912     -0.190508
  H      -2.300060      0.104130      1.400858
  H      -4.624351      0.840216      1.808203
  H      -6.734580      1.697506      0.854523
  H      -6.703471      2.218487     -3.599404
  H      -8.840161      3.027183     -4.546946
  H     -10.946888      2.857728     -3.222683
  H     -10.890199      1.853875     -0.941153
  H      -8.757968      1.016990     -0.003846
  H      -5.526943      0.318629     -3.043214
  H      -3.405589     -0.512067     -2.091329
  H      -7.777688     -2.330320      2.749386
  H      -6.280820     -1.467130      2.290366
  H      -7.365089     -0.798181      3.530926
  H      -5.460991     -1.726815      4.679842
  H      -7.782483     -3.701588      4.956331
  H      -7.747067     -2.096806      5.662188
  H      -6.001270     -2.647712      7.210855
  H      -5.436312     -3.995355      6.236534
  H      -7.450840     -5.869587      5.825561
  H      -8.732719     -7.465962      7.184162
  H      -8.608963     -9.026513      8.814515
  H      -9.899068    -10.639415     10.176969
  H     -11.390455     -9.826466     12.000329
  H     -11.573719     -7.377741     12.438605
  H     -10.311760     -5.765142     11.056765
  H      -8.255833     -4.919222     10.624614
  H      -6.999250     -3.300930      9.250883
  H      -0.322662     -4.999498      6.043623
  H      -0.426292     -4.944518      7.819497
  H      -0.912980     -6.412603      6.957085
  H      -2.233436     -3.647522      6.784852
  H      -3.197807     -4.212362      8.721449
  H      -4.286001     -5.114089      7.693063
  H      -1.930848     -6.240332      9.311255
  H      -2.893603     -7.228783      8.212767
  H      -3.310740     -4.876619     11.142933
  H      -5.064943     -5.154437     12.850385
  H      -7.092743     -9.162946     12.849356
  H      -8.906309     -9.389294     14.514989
  H      -9.922821     -7.358865     15.549028
  H      -9.113295     -5.096435     14.877559
  H      -7.314502     -4.869415     13.192938
  H      -6.634126     -8.534275     10.690513
  H      -4.867354     -8.264886      8.989611
  N      -3.023796     -2.251366      4.869165
  H      -2.802748     -1.351879      5.305400
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311214821497
  N      -2.303856     -3.792013      2.533055
  C      -2.223310     -4.958494      1.653189
  C      -2.764225     -6.179157      2.373312
  N      -3.968804     -5.790888      3.139344
  C      -5.136242     -5.512485      2.273523
  C      -6.095997     -4.605939      3.019110
  N      -5.349038     -3.556360      3.718566
  Mo     -3.441027     -3.778147      4.136223
  N      -2.997044     -5.098739      5.522459
  C      -3.266105     -6.528572      5.352176
  C      -4.276480     -6.731228      4.238343
  H      -3.679058     -6.950300      6.281388
  H      -2.326834     -7.072634      5.147480
  H      -5.280913     -6.488930      4.609692
  H      -4.285290     -7.774059      3.877535
  H      -6.797632     -4.162843      2.295463
  H      -6.710194     -5.183114      3.733112
  H      -4.768788     -4.996124      1.377247
  H      -5.625325     -6.449085      1.955579
  H      -1.179408     -5.153574      1.360772
  H      -2.779823     -4.766879      0.717260
  H      -2.018919     -6.540162      3.094579
  H      -2.988243     -6.999891      1.670985
  C      -0.460756     -2.685868      1.226539
  C      -1.805523     -2.524101      1.932901
  C      -2.897260     -1.927662      1.028000
  C      -2.621156     -0.489776      0.561266
  C      -3.857977      0.107013     -0.059365
  C      -4.830780      0.722238      0.741408
  C      -6.019618      1.198351      0.193733
  C      -6.282670      1.076566     -1.182268
  C      -7.550247      1.570237     -1.763682
  C      -7.585052      2.140200     -3.048695
  C      -8.782470      2.601660     -3.594786
  C      -9.971857      2.502209     -2.868982
  C      -9.952635      1.938026     -1.590853
  C      -8.754930      1.478093     -1.044505
  C      -5.300766      0.470238     -1.984742
  C      -4.112497     -0.005326     -1.432337
  C      -6.973198     -1.736800      3.132499
  C      -6.194867     -2.447633      4.241947
  C      -7.125798     -2.945822      5.361140
  C      -6.371623     -3.489969      6.583326
  C      -7.154199     -4.461060      7.430373
  C      -7.640990     -5.657543      6.882091
  C      -8.354805     -6.570531      7.652294
  C      -8.606996     -6.328683      9.014397
  C      -9.363263     -7.298522      9.834599
  C      -9.275195     -8.679412      9.584070
  C      -9.987880     -9.595277     10.356902
  C     -10.805546     -9.149812     11.398259
  C     -10.900531     -7.781603     11.660568
  C     -10.187567     -6.867038     10.888448
  C      -8.108588     -5.137493      9.566648
  C      -7.399303     -4.223141      8.788645
  C      -0.928795     -5.330160      6.891325
  C      -2.342295     -4.748250      6.814706
  C      -3.240133     -5.085115      8.035518
  C      -2.929115     -6.353447      8.849729
  C      -3.962903     -6.554569      9.929368
  C      -4.028943     -5.689557     11.031691
  C      -5.020586     -5.831693     11.998141
  C      -5.984353     -6.851402     11.904231
  C      -7.052856     -6.985834     12.917474
  C      -7.525945     -8.249291     13.309875
  C      -8.531675     -8.370838     14.267119
  C      -9.089897     -7.231837     14.852341
  C      -8.633435     -5.968600     14.469350
  C      -7.625238     -5.847603     13.513282
  C      -5.903490     -7.729377     10.811822
  C      -4.915364     -7.576679      9.840776
  H       0.267959     -3.193400      1.874159
  H      -0.057629     -1.693742      0.983711
  H      -0.548879     -3.245565      0.284540
  H      -1.664547     -1.833483      2.777135
  H      -3.843165     -1.934006      1.593496
  H      -3.052258     -2.571826      0.146545
  H      -1.789774     -0.474688     -0.159244
  H      -2.311386      0.115868      1.429410
  H      -4.646515      0.840551      1.812704
  H      -6.746810      1.698443      0.836085
  H      -6.658162      2.246505     -3.615187
  H      -8.785252      3.049672     -4.590185
  H     -10.908411      2.863171     -3.296877
  H     -10.877772      1.848885     -1.018885
  H      -8.754901      1.017556     -0.054487
  H      -5.481978      0.350158     -3.054390
  H      -3.370366     -0.479998     -2.079530
  H      -7.807768     -2.343147      2.752978
  H      -6.317716     -1.470889      2.291429
  H      -7.402998     -0.808532      3.533951
  H      -5.492129     -1.726238      4.679920
  H      -7.802891     -3.713706      4.955751
  H      -7.774828     -2.109383      5.663733
  H      -6.023917     -2.652811      7.208496
  H      -5.456228     -3.997129      6.231157
  H      -7.473016     -5.875391      5.823611
  H      -8.744185     -7.477365      7.186304
  H      -8.620725     -9.040840      8.788120
  H      -9.898530    -10.663087     10.149886
  H     -11.361668     -9.865598     12.005185
  H     -11.532000     -7.422733     12.474860
  H     -10.283704     -5.799778     11.093076
  H      -8.253094     -4.939758     10.629865
  H      -7.017727     -3.308747      9.250089
  H      -0.339683     -5.010425      6.020502
  H      -0.426809     -4.964407      7.798266
  H      -0.924878     -6.427723      6.932117
  H      -2.241779     -3.657543      6.785870
  H      -3.190288     -4.229007      8.726257
  H      -4.287924     -5.124661      7.702208
  H      -1.928236     -6.265500      9.301604
  H      -2.904363     -7.246075      8.206462
  H      -3.284787     -4.896232     11.142066
  H      -5.034628     -5.157266     12.856329
  H      -7.085703     -9.146664     12.872105
  H      -8.880422     -9.362406     14.559942
  H      -9.877927     -7.327796     15.601212
  H      -9.068671     -5.071590     14.913867
  H      -7.287857     -4.855216     13.207971
  H      -6.648444     -8.518519     10.700783
  H      -4.887833     -8.264097      8.990905
  N      -3.047467     -2.252818      4.879911
  H      -2.826671     -1.353904      5.317917
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311230559710
  N      -2.293487     -3.794575      2.526673
  C      -2.215124     -4.960651      1.645977
  C      -2.751598     -6.182209      2.367939
  N      -3.953129     -5.795522      3.139507
  C      -5.124563     -5.517328      2.279022
  C      -6.082041     -4.612450      3.029600
  N      -5.333069     -3.563196      3.727213
  Mo     -3.423113     -3.783112      4.135339
  N      -2.972638     -5.103359      5.519093
  C      -3.240714     -6.533535      5.349131
  C      -4.255370     -6.736781      4.239234
  H      -3.649298     -6.956156      6.279941
  H      -2.301734     -7.076488      5.140296
  H      -5.258486     -6.495515      4.614835
  H      -4.264658     -7.779357      3.877910
  H      -6.787041     -4.169285      2.309509
  H      -6.692773     -5.190976      3.745344
  H      -4.761627     -4.999546      1.381808
  H      -5.614055     -6.453977      1.962154
  H      -1.172215     -5.154360      1.349332
  H      -2.775684     -4.769387      0.712415
  H      -2.002602     -6.542727      3.085586
  H      -2.977887     -7.002884      1.666305
  C      -0.458105     -2.684594      1.212748
  C      -1.800207     -2.525526      1.924775
  C      -2.897089     -1.931180      1.024752
  C      -2.625073     -0.493277      0.555377
  C      -3.866275      0.102072     -0.057648
  C      -4.831315      0.722811      0.748107
  C      -6.023959      1.197959      0.208038
  C      -6.298769      1.069727     -1.165005
  C      -7.570192      1.563064     -1.738126
  C      -7.614601      2.126751     -3.025482
  C      -8.815515      2.588776     -3.563209
  C      -9.998955      2.496189     -2.826507
  C      -9.970217      1.938160     -1.546020
  C      -8.768992      1.477709     -1.008019
  C      -5.324637      0.457724     -1.972615
  C      -4.132582     -0.016942     -1.427836
  C      -6.953226     -1.738407      3.145459
  C      -6.176643     -2.454044      4.253208
  C      -7.108331     -2.953415      5.371020
  C      -6.355176     -3.500672      6.592680
  C      -7.142126     -4.469948      7.437698
  C      -7.624583     -5.668074      6.889308
  C      -8.345713     -6.577954      7.656342
  C      -8.610835     -6.330767      9.015087
  C      -9.375470     -7.297156      9.831666
  C      -9.283055     -8.679503      9.589461
  C     -10.002874     -9.592531     10.359153
  C     -10.832896     -9.142697     11.388403
  C     -10.932601     -7.773018     11.642222
  C     -10.211983     -6.861339     10.873759
  C      -8.115853     -5.138469      9.567738
  C      -7.397877     -4.228086      8.793138
  C      -0.908921     -5.340890      6.894056
  C      -2.319087     -4.752073      6.811652
  C      -3.222291     -5.081070      8.030841
  C      -2.918128     -6.347749      8.850118
  C      -3.958958     -6.545077      9.923613
  C      -4.030519     -5.678253     11.024163
  C      -5.028428     -5.817358     11.984555
  C      -5.993109     -6.835634     11.886041
  C      -7.068137     -6.966847     12.892597
  C      -7.546710     -8.229182     13.282531
  C      -8.558694     -8.348055     14.233283
  C      -9.117778     -7.207328     14.814396
  C      -8.656060     -5.945075     14.433619
  C      -7.641683     -5.826797     13.483933
  C      -5.906840     -7.715400     10.795538
  C      -4.912505     -7.565701      9.830399
  H       0.274075     -3.191091      1.857366
  H      -0.057699     -1.691549      0.968652
  H      -0.548922     -3.244117      0.270826
  H      -1.657141     -1.834736      2.768490
  H      -3.840051     -1.938120      1.595112
  H      -3.055829     -2.576433      0.144669
  H      -1.798209     -0.477994     -0.170193
  H      -2.310505      0.113054      1.421288
  H      -4.637793      0.846447      1.817165
  H      -6.744792      1.702692      0.853902
  H      -6.692277      2.228080     -3.600470
  H      -8.825694      3.032065     -4.560501
  H     -10.938226      2.857735     -3.247801
  H     -10.890677      1.854469     -0.965461
  H      -8.761627      1.022161     -0.015851
  H      -5.514943      0.332699     -3.040072
  H      -3.396596     -0.495860     -2.078853
  H      -7.788645     -2.342335      2.764074
  H      -6.297013     -1.471195      2.305299
  H      -7.381729     -0.810578      3.549336
  H      -5.472377     -1.735297      4.693041
  H      -7.785580     -3.720339      4.964155
  H      -7.757247     -2.117239      5.674734
  H      -6.005942     -2.664777      7.218777
  H      -5.441041     -4.009363      6.240518
  H      -7.447276     -5.889345      5.832987
  H      -8.731407     -7.486209      7.190072
  H      -8.619188     -9.044366      8.803292
  H      -9.909516    -10.661550     10.159017
  H     -11.394841     -9.856231     11.992851
  H     -11.573755     -7.410770     12.447104
  H     -10.311845     -5.793052     11.071864
  H      -8.268727     -4.937594     10.629184
  H      -7.018389     -3.313427      9.255029
  H      -0.316193     -5.028787      6.022888
  H      -0.407083     -4.972991      7.800037
  H      -0.910812     -6.438062      6.940780
  H      -2.212859     -3.662121      6.779807
  H      -3.172614     -4.222576      8.718591
  H      -4.269213     -5.118890      7.693913
  H      -1.919837     -6.260664      9.307728
  H      -2.891205     -7.241831      8.208954
  H      -3.285776     -4.886002     11.137936
  H      -5.046966     -5.141542     12.841562
  H      -7.106255     -9.127985     12.847493
  H      -8.912009     -9.338860     14.523971
  H      -9.910707     -7.301142     15.558184
  H      -9.092025     -5.046757     14.874842
  H      -7.300149     -4.835211     13.180094
  H      -6.652532     -8.503339     10.681325
  H      -4.880630     -8.254386      8.981746
  N      -3.028838     -2.257896      4.878705
  H      -2.807856     -1.359265      5.317356
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311239732175
  N      -2.286415     -3.794620      2.523822
  C      -2.207630     -4.959685      1.641882
  C      -2.740538     -6.182902      2.363660
  N      -3.941222     -5.799046      3.137795
  C      -5.114761     -5.521748      2.279922
  C      -6.072247     -4.619546      3.033671
  N      -5.323552     -3.570255      3.731585
  Mo     -3.412523     -3.786834      4.135011
  N      -2.956050     -5.107907      5.515706
  C      -3.223236     -6.538221      5.345283
  C      -4.239921     -6.741653      4.237260
  H      -3.629546     -6.961889      6.276564
  H      -2.284103     -7.080023      5.134225
  H      -5.242505     -6.501872      4.615150
  H      -4.248743     -7.783942      3.875140
  H      -6.779239     -4.176306      2.315625
  H      -6.680756     -5.200189      3.749551
  H      -4.754562     -5.002108      1.382703
  H      -5.603344     -6.458789      1.962767
  H      -1.164974     -5.151304      1.342949
  H      -2.770452     -4.768576      0.709635
  H      -1.989487     -6.542950      3.079382
  H      -2.966764     -7.003171      1.661509
  C      -0.455543     -2.679778      1.207777
  C      -1.796800     -2.524110      1.922166
  C      -2.896563     -1.931371      1.024550
  C      -2.628150     -0.492612      0.555548
  C      -3.872067      0.101304     -0.053260
  C      -4.833036      0.724754      0.755200
  C      -6.028009      1.198791      0.219376
  C      -6.309379      1.066680     -1.151949
  C      -7.583188      1.559168     -1.720444
  C      -7.633359      2.118820     -3.009288
  C      -8.836424      2.580498     -3.542409
  C     -10.016378      2.491623     -2.799499
  C      -9.981943      1.937568     -1.517499
  C      -8.778561      1.477468     -0.984106
  C      -5.339314      0.451869     -1.962335
  C      -4.144950     -0.021708     -1.421812
  C      -6.942292     -1.743736      3.150914
  C      -6.167582     -2.461813      4.258488
  C      -7.100655     -2.963294      5.374131
  C      -6.348811     -3.511175      6.596516
  C      -7.138622     -4.478911      7.440588
  C      -7.616998     -5.679204      6.893333
  C      -8.342988     -6.586410      7.658871
  C      -8.617339     -6.334173      9.014851
  C      -9.386357     -7.298087      9.830247
  C      -9.290296     -8.681341      9.594873
  C     -10.013904     -9.592090     10.363883
  C     -10.851723     -9.138948     11.385258
  C     -10.955028     -7.768338     11.632292
  C     -10.230425     -6.858952     10.864697
  C      -8.126147     -5.139886      9.566476
  C      -7.402790     -4.232544      8.793493
  C      -0.894797     -5.351691      6.893678
  C      -2.302139     -4.756881      6.808284
  C      -3.207923     -5.079682      8.027452
  C      -2.909474     -6.346242      8.849087
  C      -3.954457     -6.540169      9.919189
  C      -4.024868     -5.675149     11.021171
  C      -5.026544     -5.810907     11.978218
  C      -5.996247     -6.823804     11.874536
  C      -7.075986     -6.950224     12.876667
  C      -7.564657     -8.210488     13.261287
  C      -8.580562     -8.325134     14.208253
  C      -9.133510     -7.182095     14.790796
  C      -8.662160     -5.921793     14.414858
  C      -7.643949     -5.807773     13.468879
  C      -5.910998     -7.702077     10.782717
  C      -4.912960     -7.555654      9.820949
  H       0.278689     -3.185340      1.850823
  H      -0.057549     -1.685745      0.963810
  H      -0.546800     -3.238786      0.265567
  H      -1.653815     -1.833584      2.766123
  H      -3.838354     -1.940344      1.596821
  H      -3.055788     -2.576388      0.144368
  H      -1.803329     -0.475536     -0.172257
  H      -2.312158      0.113494      1.421063
  H      -4.634371      0.851565      1.822945
  H      -6.745449      1.705864      0.867180
  H      -6.713756      2.217530     -3.589169
  H      -8.851012      3.020730     -4.540939
  H     -10.957311      2.853003     -3.217166
  H     -10.899642      1.856829     -0.932017
  H      -8.766879      1.025126      0.009447
  H      -5.534683      0.323743     -3.028489
  H      -3.412213     -0.502721     -2.074921
  H      -7.777039     -2.346852      2.766717
  H      -6.284588     -1.474644      2.312436
  H      -7.371610     -0.816821      3.556113
  H      -5.463731     -1.744200      4.700823
  H      -7.776240     -3.730691      4.965446
  H      -7.751153     -2.128228      5.677580
  H      -5.999493     -2.675477      7.222825
  H      -5.434863     -4.020740      6.245305
  H      -7.432340     -5.904227      5.839066
  H      -8.724975     -7.496745      7.193467
  H      -8.620796     -9.048671      8.814826
  H      -9.917443    -10.661840     10.169243
  H     -11.416817     -9.850628     11.989113
  H     -11.602238     -7.403553     12.431066
  H     -10.333108     -5.790009     11.057538
  H      -8.285299     -4.935688     10.626334
  H      -7.025303     -3.316866      9.254869
  H      -0.299984     -5.045917      6.021679
  H      -0.392041     -4.982333      7.798433
  H      -0.901893     -6.448510      6.945006
  H      -2.191111     -3.667533      6.774371
  H      -3.155317     -4.220209      8.713709
  H      -4.254683     -5.113884      7.689696
  H      -1.912571     -6.261238      9.309886
  H      -2.882769     -7.240912      8.208822
  H      -3.276198     -4.887186     11.138735
  H      -5.044517     -5.136463     12.836324
  H      -7.129457     -9.111221     12.824705
  H      -8.941937     -9.314433     14.494650
  H      -9.929362     -7.272622     15.531772
  H      -9.093453     -5.021632     14.857032
  H      -7.294677     -4.817575     13.168838
  H      -6.660768     -8.485522     10.664663
  H      -4.882031     -8.242674      8.970924
  N      -3.019301     -2.261897      4.879281
  H      -2.798515     -1.363554      5.318458
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311257167942
  N      -2.268812     -3.793101      2.518245
  C      -2.190024     -4.955590      1.632991
  C      -2.716249     -6.182213      2.353968
  N      -3.914129     -5.803284      3.134851
  C      -5.092498     -5.527712      2.282976
  C      -6.050011     -4.632007      3.044445
  N      -5.301746     -3.582503      3.742518
  Mo     -3.387939     -3.793343      4.134939
  N      -2.918423     -5.116297      5.508892
  C      -3.183338     -6.546887      5.336375
  C      -4.205303     -6.749668      4.233125
  H      -3.583534     -6.973831      6.268732
  H      -2.244124     -7.085886      5.118829
  H      -5.206309     -6.512642      4.616845
  H      -4.213846     -7.790933      3.868137
  H      -6.762009     -4.188921      2.331247
  H      -6.652997     -5.217662      3.760860
  H      -4.738448     -5.002874      1.386362
  H      -5.578505     -6.465580      1.964462
  H      -1.148043     -5.143301      1.329275
  H      -2.757361     -4.764039      0.703579
  H      -1.960694     -6.542401      3.064849
  H      -2.944136     -7.001064      1.650736
  C      -0.449311     -2.667165      1.196475
  C      -1.788129     -2.519113      1.917180
  C      -2.894643     -1.929689      1.025675
  C      -2.634807     -0.488894      0.557999
  C      -3.884500      0.100750     -0.042868
  C      -4.838667      0.728247      0.770359
  C      -6.038733      1.198216      0.242307
  C      -6.332495      1.057409     -1.125514
  C      -7.611696      1.545593     -1.685478
  C      -7.674422      2.094642     -2.978272
  C      -8.882441      2.552469     -3.503381
  C     -10.055074      2.470448     -2.748249
  C     -10.008217      1.926963     -1.462203
  C      -8.799898      1.470542     -0.936932
  C      -5.369246      0.438204     -1.940743
  C      -4.169701     -0.030964     -1.408143
  C      -6.917731     -1.753064      3.164934
  C      -6.147084     -2.476216      4.272181
  C      -7.084027     -2.982687      5.382122
  C      -6.336065     -3.530365      6.607058
  C      -7.133014     -4.492331      7.450638
  C      -7.602006     -5.698755      6.908548
  C      -8.339091     -6.598324      7.672441
  C      -8.634819     -6.331889      9.021198
  C      -9.414478     -7.288734      9.834865
  C      -9.310750     -8.674196      9.616088
  C     -10.044801     -9.578714     10.382426
  C     -10.901528     -9.116911     11.383933
  C     -11.012444     -7.744096     11.614559
  C     -10.276856     -6.840907     10.850106
  C      -8.153270     -5.131249      9.567768
  C      -7.417959     -4.231985      8.796651
  C      -0.861123     -5.374971      6.890933
  C      -2.262388     -4.766893      6.800926
  C      -3.172636     -5.077364      8.020312
  C      -2.887631     -6.344625      8.845671
  C      -3.943481     -6.532414      9.906136
  C      -4.010762     -5.675663     11.014597
  C      -5.021925     -5.805681     11.962629
  C      -6.004405     -6.804207     11.842497
  C      -7.092737     -6.925159     12.836067
  C      -7.601073     -8.182483     13.204622
  C      -8.621828     -8.293107     14.146693
  C      -9.160638     -7.148643     14.739581
  C      -8.671378     -5.890915     14.377888
  C      -7.647975     -5.780992     13.437139
  C      -5.923263     -7.673667     10.743282
  C      -4.915795     -7.532927      9.790669
  H       0.289636     -3.171303      1.835204
  H      -0.056379     -1.670954      0.953201
  H      -0.542274     -3.224293      0.253321
  H      -1.644568     -1.829556      2.761811
  H      -3.833696     -1.943779      1.602371
  H      -3.055081     -2.573997      0.145236
  H      -1.813775     -0.467173     -0.173925
  H      -2.317011      0.116709      1.423141
  H      -4.630627      0.861530      1.835468
  H      -6.750546      1.708845      0.893475
  H      -6.760588      2.188259     -3.568006
  H      -8.906695      2.984373     -4.505316
  H     -10.999873      2.828943     -3.159592
  H     -10.920119      1.851644     -0.867054
  H      -8.778777      1.026346      0.060093
  H      -5.574020      0.303199     -3.004257
  H      -3.442443     -0.515332     -2.064867
  H      -7.750388     -2.355229      2.774744
  H      -6.256939     -1.479815      2.330263
  H      -7.349558     -0.828433      3.572693
  H      -5.444510     -1.761099      4.720495
  H      -7.754186     -3.752292      4.968805
  H      -7.739520     -2.150901      5.683656
  H      -5.985903     -2.693891      7.231882
  H      -5.422936     -4.042659      6.258201
  H      -7.400095     -5.934675      5.859773
  H      -8.712749     -7.514368      7.211195
  H      -8.627924     -9.048028      8.850984
  H      -9.941829    -10.650177     10.200922
  H     -11.475195     -9.823489     11.985648
  H     -11.674972     -7.372760     12.397545
  H     -10.385984     -5.770289     11.029862
  H      -8.328318     -4.916135     10.622922
  H      -7.047253     -3.311465      9.254099
  H      -0.262764     -5.082377      6.016782
  H      -0.355268     -5.003233      7.792941
  H      -0.879800     -6.471070      6.951457
  H      -2.141070     -3.678808      6.763533
  H      -3.113312     -4.216322      8.704085
  H      -4.219061     -5.103234      7.681182
  H      -1.894423     -6.265087      9.315032
  H      -2.860780     -7.239731      8.206110
  H      -3.251803     -4.899551     11.144366
  H      -5.037659     -5.138465     12.826429
  H      -7.177729     -9.084613     12.759139
  H      -8.998558     -9.280241     14.420645
  H      -9.960019     -7.236078     15.477070
  H      -9.092184     -4.989450     14.827568
  H      -7.284034     -4.792627     13.148513
  H      -6.684143     -8.444316     10.613045
  H      -4.887972     -8.212147      8.934276
  N      -2.995836     -2.269364      4.881698
  H      -2.774537     -1.371816      5.322218
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311269397685
  N      -2.262187     -3.789415      2.518778
  C      -2.180842     -4.949626      1.630903
  C      -2.703364     -6.179376      2.349319
  N      -3.901377     -5.805230      3.132189
  C      -5.081647     -5.531643      2.282298
  C      -6.041236     -4.641350      3.047607
  N      -5.295230     -3.591215      3.747261
  Mo     -3.380392     -3.796338      4.136397
  N      -2.902220     -5.121156      5.505305
  C      -3.165424     -6.551836      5.331079
  C      -4.188779     -6.754333      4.229052
  H      -3.563648     -6.980942      6.263303
  H      -2.225575     -7.088794      5.111359
  H      -5.189430     -6.519772      4.615067
  H      -4.196086     -7.794960      3.862206
  H      -6.755772     -4.198670      2.336716
  H      -6.641015     -5.231049      3.763369
  H      -4.730529     -5.002994      1.386779
  H      -5.564726     -6.470392      1.961933
  H      -1.138635     -5.134005      1.325856
  H      -2.749467     -4.757630      0.702338
  H      -1.946224     -6.539834      3.058340
  H      -2.930114     -6.996777      1.644018
  C      -0.446619     -2.655168      1.198896
  C      -1.785844     -2.512785      1.920109
  C      -2.894240     -1.925150      1.029664
  C      -2.639468     -0.482135      0.565882
  C      -3.890951      0.104431     -0.034268
  C      -4.845584      0.730945      0.779169
  C      -6.047056      1.198088      0.251680
  C      -6.341936      1.055163     -1.115709
  C      -7.622528      1.540386     -1.675141
  C      -7.687763      2.085889     -2.969298
  C      -8.896994      2.540912     -3.494083
  C     -10.068501      2.459651     -2.737240
  C     -10.019197      1.919716     -1.449802
  C      -8.809680      1.466015     -0.924901
  C      -5.378219      0.436788     -1.931097
  C      -4.177261     -0.029387     -1.399134
  C      -6.910274     -1.761047      3.169021
  C      -6.142852     -2.486471      4.276925
  C      -7.082723     -2.996410      5.382769
  C      -6.337533     -3.543612      6.609440
  C      -7.138392     -4.502529      7.452526
  C      -7.605908     -5.710300      6.912456
  C      -8.347926     -6.606013      7.676198
  C      -8.649899     -6.334226      9.022449
  C      -9.433096     -7.287936      9.836500
  C      -9.327946     -8.674139      9.623845
  C     -10.066016     -9.575504     10.390181
  C     -10.928276     -9.109681     11.385355
  C     -11.040251     -7.736124     11.610156
  C     -10.300492     -6.836041     10.845817
  C      -8.170137     -5.132076      9.566802
  C      -7.429883     -4.236738      8.795960
  C      -0.845308     -5.386707      6.887053
  C      -2.243916     -4.772761      6.796635
  C      -3.154097     -5.077921      8.017552
  C      -2.875948     -6.347593      8.841832
  C      -3.934670     -6.531985      9.900115
  C      -3.991206     -5.685460     11.016808
  C      -5.005123     -5.810955     11.962709
  C      -6.001061     -6.794559     11.831672
  C      -7.092112     -6.910161     12.823014
  C      -7.621238     -8.163819     13.174910
  C      -8.643096     -8.270196     14.116138
  C      -9.162584     -7.124933     14.724367
  C      -8.653692     -5.870508     14.378160
  C      -7.629078     -5.764903     13.438346
  C      -5.931114     -7.653738     10.723581
  C      -4.920805     -7.517586      9.773464
  H       0.294051     -3.158025      1.836708
  H      -0.056920     -1.657362      0.957077
  H      -0.538104     -3.211247      0.254923
  H      -1.644353     -1.824166      2.765892
  H      -3.833469     -1.944158      1.605969
  H      -3.051821     -2.567713      0.147437
  H      -1.817953     -0.455691     -0.165368
  H      -2.324537      0.122442      1.432780
  H      -4.636834      0.865726      1.843967
  H      -6.759064      1.708198      0.903063
  H      -6.774937      2.179089     -3.560571
  H      -8.923095      2.970030     -4.497175
  H     -11.014243      2.815991     -3.148324
  H     -10.930157      1.844994     -0.853217
  H      -8.786907      1.024497      0.073278
  H      -5.583658      0.299977     -2.994266
  H      -3.449664     -0.513011     -2.056062
  H      -7.741079     -2.362842      2.774388
  H      -6.246923     -1.485189      2.337290
  H      -7.344218     -0.837858      3.577766
  H      -5.441993     -1.772336      4.729495
  H      -7.748753     -3.767752      4.966206
  H      -7.741819     -2.166951      5.682496
  H      -5.986686     -2.707002      7.233653
  H      -5.425129     -4.057749      6.261916
  H      -7.398257     -5.950552      5.865782
  H      -8.719870     -7.523599      7.216910
  H      -8.641694     -9.051003      8.863204
  H      -9.961774    -10.647527     10.213493
  H     -11.505362     -9.813672     11.986965
  H     -11.707323     -7.361799     12.388067
  H     -10.410552     -5.764836     11.020960
  H      -8.349709     -4.912924     10.620310
  H      -7.059409     -3.315462      9.251802
  H      -0.246169     -5.099939      6.011442
  H      -0.337337     -5.014045      7.787493
  H      -0.869371     -6.482472      6.951461
  H      -2.118475     -3.685177      6.757713
  H      -3.087234     -4.217758      8.701825
  H      -4.201160     -5.096304      7.680224
  H      -1.883464     -6.272666      9.313178
  H      -2.851879     -7.241981      8.201244
  H      -3.221599     -4.921316     11.154382
  H      -5.012848     -5.152069     12.832915
  H      -7.213779     -9.066839     12.716734
  H      -9.036094     -9.254619     14.377058
  H      -9.962579     -7.209188     15.461442
  H      -9.059897     -4.968155     14.839242
  H      -7.249607     -4.778801     13.161837
  H      -6.703376     -8.411472     10.585059
  H      -4.901936     -8.187747      8.909762
  N      -2.990884     -2.272811      4.885557
  H      -2.769154     -1.375541      5.326349
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311283936517
  N      -2.259338     -3.786785      2.519724
  C      -2.177055     -4.945841      1.630486
  C      -2.698450     -6.176927      2.347534
  N      -3.896163     -5.804430      3.131874
  C      -5.077588     -5.532913      2.282752
  C      -6.038738     -4.645760      3.049638
  N      -5.294353     -3.593840      3.748319
  Mo     -3.378743     -3.796024      4.136835
  N      -2.897326     -5.120548      5.504817
  C      -3.157278     -6.551676      5.329419
  C      -4.181290     -6.755006      4.228242
  H      -3.553482     -6.982880      6.261500
  H      -2.216327     -7.086032      5.108066
  H      -5.181787     -6.522003      4.615685
  H      -4.187527     -7.795272      3.860428
  H      -6.755529     -4.204768      2.339970
  H      -6.635678     -5.237475      3.766169
  H      -4.728044     -5.002199      1.387793
  H      -5.558295     -6.472639      1.961664
  H      -1.134652     -5.128996      1.325202
  H      -2.745831     -4.753385      0.702107
  H      -1.940638     -6.538186      3.055412
  H      -2.925596     -6.993346      1.641263
  C      -0.445497     -2.649331      1.200555
  C      -1.784815     -2.508940      1.922192
  C      -2.893596     -1.921335      1.032254
  C      -2.640356     -0.477402      0.570645
  C      -3.891744      0.107716     -0.031117
  C      -4.848832      0.731943      0.781189
  C      -6.050304      1.197339      0.252028
  C      -6.342853      1.054577     -1.115897
  C      -7.623643      1.537211     -1.677177
  C      -7.688489      2.081038     -2.972076
  C      -8.897977      2.532950     -3.499032
  C     -10.070212      2.450305     -2.743640
  C     -10.021294      1.912169     -1.455400
  C      -8.811542      1.461439     -0.928407
  C      -5.376641      0.438462     -1.930091
  C      -4.175591     -0.025648     -1.396543
  C      -6.909907     -1.765683      3.166485
  C      -6.143993     -2.489673      4.276430
  C      -7.086234     -3.000010      5.380103
  C      -6.343755     -3.545791      6.608894
  C      -7.147496     -4.501175      7.452968
  C      -7.617954     -5.708554      6.914548
  C      -8.361396     -6.601729      7.680024
  C      -8.661447     -6.327810      9.026248
  C      -9.446307     -7.278992      9.841796
  C      -9.345507     -8.665527      9.629624
  C     -10.087220     -9.564042     10.395846
  C     -10.948441     -9.095012     11.390637
  C     -11.055652     -7.721142     11.615322
  C     -10.312431     -6.823841     10.850912
  C      -8.179387     -5.125634      9.568694
  C      -7.438342     -4.232378      8.796031
  C      -0.839209     -5.382804      6.885596
  C      -2.239053     -4.771462      6.796024
  C      -3.147747     -5.078652      8.017393
  C      -2.868415     -6.348858      8.840566
  C      -3.927577     -6.534922      9.898151
  C      -3.979746     -5.695050     11.019934
  C      -4.994213     -5.821398     11.965257
  C      -5.995027     -6.799270     11.828359
  C      -7.085407     -6.917250     12.820347
  C      -7.620752     -8.170694     13.162533
  C      -8.640720     -8.279569     14.105656
  C      -9.152262     -7.137077     14.725305
  C      -8.637610     -5.882732     14.388407
  C      -7.614789     -5.774631     13.446766
  C      -5.930201     -7.651067     10.714248
  C      -4.919107     -7.514411      9.765123
  H       0.295708     -3.152235      1.837645
  H      -0.056632     -1.651060      0.959591
  H      -0.536833     -3.204604      0.256135
  H      -1.643788     -1.821062      2.768640
  H      -3.833154     -1.942513      1.608030
  H      -3.049891     -2.562734      0.149030
  H      -1.817639     -0.448903     -0.159241
  H      -2.327838      0.126711      1.438717
  H      -4.642205      0.866094      1.846446
  H      -6.764279      1.705621      0.902699
  H      -6.775235      2.175208     -3.562441
  H      -8.923751      2.960582     -4.502831
  H     -11.016181      2.804124     -3.156435
  H     -10.932781      1.836345     -0.859903
  H      -8.789223      1.021102      0.070334
  H      -5.580070      0.301695     -2.993666
  H      -3.446055     -0.507551     -2.052617
  H      -7.738992     -2.368838      2.770284
  H      -6.245203     -1.489544      2.336044
  H      -7.345989     -0.842816      3.573857
  H      -5.444632     -1.775012      4.730439
  H      -7.749872     -3.772550      4.961900
  H      -7.747371     -2.171268      5.677410
  H      -5.991782     -2.708477      7.231552
  H      -5.432035     -4.062285      6.262982
  H      -7.410929     -5.950864      5.868229
  H      -8.735693     -7.519174      7.222361
  H      -8.660646     -9.044940      8.868788
  H      -9.986539    -10.636338     10.219382
  H     -11.528507     -9.796725     11.992041
  H     -11.721993     -7.344427     12.392920
  H     -10.418722     -5.752263     11.025850
  H      -8.358435     -4.904104     10.621792
  H      -7.066373     -3.310613      9.250007
  H      -0.240784     -5.094457      6.010007
  H      -0.331764     -5.009671      7.786240
  H      -0.861397     -6.478744      6.949321
  H      -2.116062     -3.683544      6.757346
  H      -3.080193     -4.219229      8.702603
  H      -4.194942     -5.096827      7.680944
  H      -1.876369     -6.272611      9.312555
  H      -2.842733     -7.242842      8.199468
  H      -3.206221     -4.935626     11.161670
  H      -4.998349     -5.168231     12.839743
  H      -7.219305     -9.071730     12.695783
  H      -9.038333     -9.263782     14.359250
  H      -9.950565     -7.223456     15.464128
  H      -9.037797     -4.982278     14.858286
  H      -7.230759     -4.788450     13.177612
  H      -6.706949     -8.403426     10.571389
  H      -4.904011     -8.178752      8.896880
  N      -2.991503     -2.271992      4.886243
  H      -2.769471     -1.374650      5.326639
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311299352290
  N      -2.255184     -3.783054      2.519686
  C      -2.171657     -4.940042      1.627843
  C      -2.688650     -6.174092      2.343130
  N      -3.885421     -5.806131      3.131293
  C      -5.070050     -5.538746      2.285152
  C      -6.033241     -4.657214      3.055839
  N      -5.291589     -3.601663      3.751986
  Mo     -3.374203     -3.797489      4.137302
  N      -2.885284     -5.121140      5.503346
  C      -3.138711     -6.553251      5.326176
  C      -4.164386     -6.759397      4.227150
  H      -3.530189     -6.988360      6.258452
  H      -2.195561     -7.082313      5.101428
  H      -5.164673     -6.530581      4.617732
  H      -4.167681     -7.799123      3.857825
  H      -6.755126     -4.219708      2.349198
  H      -6.624073     -5.252651      3.774458
  H      -4.724804     -5.004908      1.390314
  H      -5.546986     -6.480328      1.963825
  H      -1.129285     -5.120056      1.320460
  H      -2.742396     -4.747217      0.700752
  H      -1.928385     -6.535678      3.048180
  H      -2.915993     -6.989131      1.635385
  C      -0.444876     -2.639808      1.200986
  C      -1.783906     -2.503043      1.924006
  C      -2.893958     -1.915536      1.035619
  C      -2.643514     -0.470052      0.577399
  C      -3.895139      0.113084     -0.025892
  C      -4.854827      0.734828      0.785256
  C      -6.056456      1.198135      0.254445
  C      -6.346596      1.055545     -1.114010
  C      -7.627617      1.535374     -1.677207
  C      -7.691984      2.078117     -2.972566
  C      -8.901780      2.526812     -3.501638
  C     -10.074867      2.442048     -2.747967
  C     -10.026400      1.905147     -1.459211
  C      -8.816352      1.457554     -0.930148
  C      -5.377719      0.441973     -1.927033
  C      -4.176465     -0.019841     -1.391903
  C      -6.909458     -1.777307      3.166217
  C      -6.144552     -2.498980      4.278348
  C      -7.089079     -3.010635      5.379449
  C      -6.349346     -3.555409      6.610018
  C      -7.156485     -4.506245      7.455903
  C      -7.630902     -5.713159      6.919931
  C      -8.376864     -6.602471      7.687537
  C      -8.675576     -6.324735      9.033273
  C      -9.464734     -7.271244      9.850120
  C      -9.371815     -8.658434      9.638978
  C     -10.120125     -9.551936     10.404622
  C     -10.979836     -9.077239     11.398015
  C     -11.078744     -7.702626     11.622149
  C     -10.329087     -6.810305     10.858206
  C      -8.189593     -5.123007      9.573271
  C      -7.446408     -4.233352      8.798503
  C      -0.826097     -5.378798      6.883817
  C      -2.227402     -4.770647      6.794254
  C      -3.135762     -5.079798      8.015131
  C      -2.857589     -6.351033      8.837359
  C      -3.918680     -6.536678      9.892961
  C      -3.964227     -5.705515     11.021419
  C      -4.980385     -5.830715     11.965125
  C      -5.989678     -6.798706     11.819830
  C      -7.079927     -6.918033     12.812017
  C      -7.626381     -8.169894     13.140854
  C      -8.645262     -8.280127     14.085124
  C      -9.144919     -7.140696     14.719192
  C      -8.619343     -5.887805     14.395663
  C      -7.597390     -5.778309     13.453040
  C      -5.932428     -7.640771     10.697804
  C      -4.919505     -7.505454      9.750592
  H       0.297752     -3.142580      1.836478
  H      -0.057892     -1.640518      0.961372
  H      -0.536208     -3.193665      0.255769
  H      -1.643362     -1.816498      2.771604
  H      -3.833563     -1.940266      1.611186
  H      -3.048862     -2.555012      0.150777
  H      -1.819510     -0.438213     -0.150961
  H      -2.334052      0.133265      1.447123
  H      -4.650310      0.868524      1.850963
  H      -6.772509      1.704401      0.904405
  H      -6.778212      2.173898     -3.561785
  H      -8.927139      2.953494     -4.505842
  H     -11.021111      2.793240     -3.162413
  H     -10.938500      1.827723     -0.864959
  H      -8.794544      1.018074      0.068968
  H      -5.579063      0.305301     -2.991027
  H      -3.444872     -0.499763     -2.047176
  H      -7.735829     -2.382829      2.767955
  H      -6.243481     -1.499752      2.337398
  H      -7.349024     -0.855463      3.572188
  H      -5.447595     -1.783057      4.733974
  H      -7.750443     -3.784103      4.959228
  H      -7.752110     -2.182759      5.674987
  H      -5.995298     -2.717533      7.230806
  H      -5.438956     -4.075232      6.265551
  H      -7.424827     -5.958422      5.874096
  H      -8.754547     -7.519559      7.231975
  H      -8.688564     -9.042461      8.878859
  H     -10.025797    -10.624885     10.228793
  H     -11.565485     -9.775017     11.998560
  H     -11.743966     -7.321516     12.398719
  H     -10.428712     -5.737977     11.032503
  H      -8.368346     -4.897943     10.625690
  H      -7.072792     -3.310904      9.250045
  H      -0.227863     -5.088316      6.008799
  H      -0.319944     -5.005288      7.785174
  H      -0.845819     -6.474969      6.946475
  H      -2.107349     -3.682326      6.755593
  H      -3.067479     -4.221490      8.701799
  H      -4.182773     -5.096737      7.678046
  H      -1.866358     -6.274373      9.311227
  H      -2.830595     -7.244840      8.196003
  H      -3.183915     -4.954248     11.169513
  H      -4.978587     -5.185480     12.845475
  H      -7.233798     -9.068957     12.663677
  H      -9.051410     -9.263124     14.328330
  H      -9.942399     -7.228343     15.458873
  H      -9.010202     -4.989447     14.876814
  H      -7.204824     -4.792935     13.194642
  H      -6.715983     -8.384719     10.548417
  H      -4.910046     -8.162236      8.876501
  N      -2.991404     -2.272391      4.886901
  H      -2.769423     -1.374765      5.326848
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311319125224
  N      -2.248690     -3.777338      2.518110
  C      -2.165917     -4.931231      1.622167
  C      -2.676357     -6.169137      2.335422
  N      -3.870439     -5.807213      3.130652
  C      -5.060854     -5.544666      2.290872
  C      -6.024573     -4.670037      3.068465
  N      -5.284912     -3.609239      3.758721
  Mo     -3.365199     -3.797816      4.137599
  N      -2.867596     -5.120510      5.501613
  C      -3.110330     -6.554051      5.320826
  C      -4.139294     -6.764421      4.225872
  H      -3.493685     -6.995727      6.253311
  H      -2.163813     -7.074397      5.089954
  H      -5.139081     -6.542185      4.621688
  H      -4.138287     -7.803344      3.854247
  H      -6.755114     -4.237707      2.367467
  H      -6.605380     -5.269903      3.791681
  H      -4.722904     -5.007244      1.395330
  H      -5.534057     -6.488416      1.970381
  H      -1.124364     -5.107490      1.309949
  H      -2.740954     -4.737080      0.698010
  H      -1.911867     -6.531743      3.035375
  H      -2.905389     -6.981999      1.625767
  C      -0.443063     -2.627135      1.198947
  C      -1.781239     -2.494789      1.924438
  C      -2.893656     -1.907802      1.038791
  C      -2.647417     -0.460690      0.583595
  C      -3.899994      0.118926     -0.021223
  C      -4.863060      0.736990      0.788728
  C      -6.065524      1.196422      0.256333
  C      -6.353115      1.053439     -1.112606
  C      -7.635123      1.528403     -1.677717
  C      -7.699803      2.070516     -2.973319
  C      -8.910664      2.513924     -3.504429
  C     -10.084541      2.424449     -2.752654
  C     -10.035722      1.888334     -1.463592
  C      -8.824612      1.445998     -0.932498
  C      -5.380788      0.443748     -1.924456
  C      -4.178697     -0.014112     -1.387764
  C      -6.903008     -1.787293      3.167716
  C      -6.140436     -2.507171      4.282509
  C      -7.088145     -3.018836      5.380807
  C      -6.352538     -3.565627      6.612590
  C      -7.165798     -4.509485      7.460508
  C      -7.650537     -5.712872      6.926014
  C      -8.401131     -6.596451      7.695761
  C      -8.694405     -6.315938      9.042182
  C      -9.490435     -7.255750      9.860427
  C      -9.412193     -8.643818      9.648481
  C     -10.170366     -9.529908     10.413247
  C     -11.025061     -9.046964     11.406900
  C     -11.108701     -7.671366     11.632581
  C     -10.349470     -6.786488     10.869403
  C      -8.197899     -5.117837      9.580729
  C      -7.450266     -4.233815      8.803854
  C      -0.809613     -5.368980      6.886190
  C      -2.213733     -4.767923      6.793961
  C      -3.123702     -5.082371      8.012071
  C      -2.844889     -6.354462      8.833185
  C      -3.907756     -6.541519      9.886570
  C      -3.946792     -5.721044     11.022997
  C      -4.964437     -5.846780     11.965033
  C      -5.982169     -6.804480     11.810038
  C      -7.072917     -6.926203     12.801515
  C      -7.633553     -8.176079     13.112816
  C      -8.652975     -8.288192     14.056366
  C      -9.139171     -7.152899     14.707551
  C      -8.598994     -5.902021     14.402213
  C      -7.576589     -5.790579     13.460149
  C      -5.932131     -7.634988     10.678919
  C      -4.917440     -7.499510      9.733820
  H       0.301741     -3.129832      1.831935
  H      -0.058560     -1.626505      0.960986
  H      -0.534930     -3.179042      0.252657
  H      -1.640782     -1.809964      2.773402
  H      -3.832720     -1.936602      1.615041
  H      -3.047863     -2.545392      0.152452
  H      -1.822402     -0.424867     -0.143472
  H      -2.341353      0.142483      1.454625
  H      -4.660759      0.870707      1.854860
  H      -6.784320      1.699711      0.905570
  H      -6.785612      2.169931     -3.561208
  H      -8.936238      2.940087     -4.508862
  H     -11.031667      2.771325     -3.168715
  H     -10.948360      1.807279     -0.870753
  H      -8.802618      1.007039      0.066840
  H      -5.579961      0.306774     -2.988824
  H      -3.444496     -0.491147     -2.042245
  H      -7.726765     -2.394540      2.766660
  H      -6.234902     -1.508465      2.341058
  H      -7.345757     -0.866311      3.571976
  H      -5.445300     -1.790466      4.739620
  H      -7.749767     -3.790746      4.958095
  H      -7.750425     -2.190198      5.675653
  H      -5.993374     -2.728738      7.231778
  H      -5.445388     -4.091730      6.269500
  H      -7.448906     -5.960277      5.879763
  H      -8.787085     -7.510666      7.241406
  H      -8.733208     -9.034699      8.887827
  H     -10.087911    -10.603801     10.236469
  H     -11.619004     -9.738953     12.006056
  H     -11.769711     -7.283732     12.409588
  H     -10.437089     -5.713085     11.044384
  H      -8.372426     -4.890626     10.633403
  H      -7.069323     -3.313761      9.254203
  H      -0.210114     -5.072766      6.014005
  H      -0.308164     -4.995627      7.790313
  H      -0.823575     -6.465514      6.945413
  H      -2.099497     -3.678876      6.756424
  H      -3.058318     -4.225812      8.701320
  H      -4.169686     -5.100175      7.671801
  H      -1.854843     -6.275406      9.309312
  H      -2.814448     -7.248050      8.191681
  H      -3.159952     -4.978122     11.178613
  H      -4.956636     -5.210898     12.852079
  H      -7.250927     -9.072613     12.623362
  H      -9.070369     -9.269645     14.285509
  H      -9.937361     -7.242197     15.446357
  H      -8.978879     -5.006617     14.897090
  H      -7.172803     -4.806240     13.216366
  H      -6.721896     -8.370634     10.521549
  H      -4.913318     -8.147629      8.853233
  N      -2.986306     -2.271641      4.886970
  H      -2.763806     -1.373793      5.326404
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311346119486
  N      -2.238556     -3.769913      2.510159
  C      -2.157948     -4.917883      1.606265
  C      -2.649645     -6.164132      2.317986
  N      -3.837145     -5.817138      3.129889
  C      -5.041526     -5.567629      2.305922
  C      -6.005507     -4.707230      3.098465
  N      -5.270434     -3.633996      3.774054
  Mo     -3.345105     -3.803862      4.136404
  N      -2.824968     -5.122336      5.495963
  C      -3.043557     -6.559101      5.309366
  C      -4.080638     -6.781634      4.224923
  H      -3.407192     -7.013740      6.243386
  H      -2.090049     -7.059981      5.064517
  H      -5.079060     -6.575213      4.632723
  H      -4.068784     -7.819078      3.849594
  H      -6.755182     -4.287771      2.410068
  H      -6.563635     -5.315626      3.832547
  H      -4.721992     -5.024152      1.407191
  H      -5.506720     -6.516855      1.989764
  H      -1.118748     -5.084300      1.280852
  H      -2.745407     -4.723051      0.690122
  H      -1.873716     -6.525247      3.005946
  H      -2.881190     -6.974270      1.606097
  C      -0.443418     -2.605501      1.189069
  C      -1.779430     -2.482241      1.920290
  C      -2.897198     -1.895652      1.041277
  C      -2.658383     -0.445403      0.592479
  C      -3.913037      0.129714     -0.012481
  C      -4.878195      0.745278      0.796862
  C      -6.082018      1.200786      0.263946
  C      -6.368804      1.056129     -1.104936
  C      -7.651956      1.526884     -1.671053
  C      -7.717544      2.067753     -2.967020
  C      -8.929594      2.506821     -3.499151
  C     -10.103764      2.414218     -2.748107
  C     -10.053988      1.879470     -1.458628
  C      -8.841682      1.441452     -0.926510
  C      -5.394379      0.448885     -1.916226
  C      -4.191005     -0.005020     -1.379044
  C      -6.892937     -1.820119      3.173902
  C      -6.132383     -2.534789      4.293545
  C      -7.083885     -3.048148      5.387516
  C      -6.353360     -3.596590      6.621244
  C      -7.175947     -4.527760      7.474356
  C      -7.670598     -5.730103      6.946578
  C      -8.431262     -6.601668      7.720110
  C      -8.725518     -6.309101      9.063816
  C      -9.535828     -7.234656      9.884485
  C      -9.475424     -8.624997      9.681252
  C     -10.252127     -9.496374     10.444545
  C     -11.107595     -8.996394     11.428508
  C     -11.172467     -7.618245     11.646786
  C     -10.395124     -6.748173     10.884985
  C      -8.218326     -5.112466      9.596033
  C      -7.460455     -4.240556      8.815478
  C      -0.771654     -5.355737      6.891208
  C      -2.179033     -4.764317      6.790641
  C      -3.094688     -5.083238      8.003102
  C      -2.817552     -6.354357      8.826539
  C      -3.887523     -6.541651      9.872416
  C      -3.920221     -5.737401     11.020429
  C      -4.943759     -5.862535     11.956155
  C      -5.974934     -6.802629     11.782819
  C      -7.070254     -6.925845     12.769170
  C      -7.655918     -8.170876     13.051578
  C      -8.679090     -8.284056     13.991008
  C      -9.144506     -7.155001     14.667407
  C      -8.579041     -5.909010     14.391494
  C      -7.553056     -5.796390     13.453172
  C      -5.932545     -7.615477     10.638347
  C      -4.911251     -7.481451      9.700296
  H       0.305851     -3.108723      1.816307
  H      -0.063724     -1.602130      0.955199
  H      -0.536776     -3.152488      0.240108
  H      -1.638482     -1.801055      2.772027
  H      -3.834640     -1.931810      1.619899
  H      -3.051285     -2.529147      0.152028
  H      -1.832475     -0.402227     -0.133304
  H      -2.356822      0.156169      1.466146
  H      -4.676566      0.880291      1.862920
  H      -6.802465      1.702269      0.912793
  H      -6.803273      2.169660     -3.554471
  H      -8.955831      2.932069     -4.503881
  H     -11.051893      2.757529     -3.164948
  H     -10.966781      1.796088     -0.866243
  H      -8.819004      1.003661      0.073243
  H      -5.592737      0.310808     -2.980608
  H      -3.455158     -0.479957     -2.033269
  H      -7.709974     -2.432999      2.767644
  H      -6.221810     -1.536784      2.351294
  H      -7.344521     -0.902034      3.575193
  H      -5.442054     -1.814812      4.752723
  H      -7.745255     -3.818405      4.961101
  H      -7.746013     -2.219006      5.681853
  H      -5.986561     -2.759998      7.236521
  H      -5.451106     -4.132592      6.281117
  H      -7.468872     -5.986718      5.902463
  H      -8.825018     -7.515032      7.270563
  H      -8.796577     -9.029765      8.927818
  H     -10.184222    -10.572468     10.274056
  H     -11.716856     -9.676981     12.025547
  H     -11.833496     -7.216999     12.416666
  H     -10.468241     -5.672458     11.053058
  H      -8.392983     -4.876250     10.646725
  H      -7.072725     -3.321002      9.261280
  H      -0.168516     -5.054827      6.023276
  H      -0.278482     -4.979916      7.798716
  H      -0.778004     -6.452376      6.949463
  H      -2.072182     -3.674539      6.752700
  H      -3.036558     -4.227518      8.694073
  H      -4.137896     -5.103957      7.654879
  H      -1.831299     -6.270837      9.309677
  H      -2.779490     -7.248877      8.186805
  H      -3.123184     -5.008627     11.190494
  H      -4.929406     -5.240995     12.853158
  H      -7.288749     -9.063764     12.544172
  H      -9.116312     -9.261712     14.196925
  H      -9.946211     -7.245256     15.402448
  H      -8.941856     -5.018128     14.906684
  H      -7.129584     -4.815025     13.233270
  H      -6.731879     -8.337244     10.465575
  H      -4.912562     -8.116424      8.810148
  N      -2.976443     -2.274709      4.883962
  H      -2.755144     -1.376293      5.322802
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311391784071
  N      -2.240361     -3.762160      2.498821
  C      -2.169332     -4.903384      1.585346
  C      -2.637284     -6.158090      2.297493
  N      -3.813516     -5.827777      3.132747
  C      -5.037142     -5.594756      2.332231
  C      -5.996282     -4.746910      3.143442
  N      -5.263866     -3.655938      3.792314
  Mo     -3.332813     -3.806443      4.134088
  N      -2.792190     -5.117314      5.493428
  C      -2.975128     -6.558063      5.298871
  C      -4.022277     -6.799779      4.228801
  H      -3.310993     -7.029573      6.234684
  H      -2.012233     -7.030863      5.035655
  H      -5.018949     -6.615667      4.651923
  H      -3.994580     -7.835622      3.849958
  H      -6.772238     -4.346842      2.472730
  H      -6.522628     -5.361260      3.896086
  H      -4.742955     -5.048495      1.426462
  H      -5.495622     -6.550681      2.026535
  H      -1.135320     -5.059912      1.239384
  H      -2.775597     -4.706775      0.681962
  H      -1.845815     -6.517036      2.968706
  H      -2.874608     -6.965660      1.584608
  C      -0.450329     -2.589274      1.177316
  C      -1.784522     -2.471013      1.912678
  C      -2.905238     -1.882344      1.039229
  C      -2.669401     -0.430152      0.595729
  C      -3.922727      0.142440     -0.014564
  C      -4.894563      0.752924      0.790672
  C      -6.096393      1.206764      0.251829
  C      -6.373920      1.065962     -1.119292
  C      -7.654405      1.535632     -1.692382
  C      -7.711950      2.083916     -2.985540
  C      -8.921632      2.521883     -3.524003
  C     -10.101186      2.420609     -2.782348
  C     -10.059303      1.878521     -1.495724
  C      -8.849329      1.441786     -0.957144
  C      -5.392906      0.463906     -1.926504
  C      -4.191787      0.011163     -1.383251
  C      -6.889444     -1.849698      3.180334
  C      -6.129375     -2.556899      4.305123
  C      -7.082514     -3.067002      5.398770
  C      -6.355410     -3.623091      6.630660
  C      -7.187660     -4.540816      7.489438
  C      -7.704984     -5.734518      6.963798
  C      -8.474075     -6.595308      7.740838
  C      -8.754826     -6.299850      9.086993
  C      -9.578060     -7.211786      9.910465
  C      -9.547755     -8.603129      9.705282
  C     -10.341397     -9.459838     10.468433
  C     -11.183579     -8.944288     11.455333
  C     -11.217128     -7.564938     11.677122
  C     -10.423860     -6.709734     10.914957
  C      -8.223576     -5.112672      9.617587
  C      -7.457055     -4.251662      8.833322
  C      -0.747035     -5.317119      6.906929
  C      -2.162954     -4.749875      6.793535
  C      -3.086176     -5.084922      7.995691
  C      -2.799135     -6.352347      8.821800
  C      -3.869877     -6.545932      9.865475
  C      -3.902163     -5.750909     11.019953
  C      -4.926132     -5.882374     11.954352
  C      -5.959163     -6.819245     11.773602
  C      -7.055278     -6.949929     12.758039
  C      -7.650363     -8.194390     13.022509
  C      -8.677702     -8.312904     13.956641
  C      -9.137478     -7.190608     14.647648
  C      -8.560212     -5.946018     14.392438
  C      -7.531099     -5.827730     13.458024
  C      -5.916940     -7.622657     10.622299
  C      -4.894949     -7.482859      9.685948
  H       0.301176     -3.095640      1.799358
  H      -0.072089     -1.584086      0.948894
  H      -0.545467     -3.130054      0.224979
  H      -1.641894     -1.793912      2.767259
  H      -3.841550     -1.922656      1.619474
  H      -3.060585     -2.512041      0.147477
  H      -1.840304     -0.382020     -0.126193
  H      -2.373805      0.170402      1.472149
  H      -4.699743      0.885595      1.858327
  H      -6.822340      1.704266      0.897639
  H      -6.793478      2.192485     -3.565329
  H      -8.941710      2.953159     -4.526251
  H     -11.047549      2.762813     -3.204139
  H     -10.976320      1.788433     -0.910744
  H      -8.832422      0.998525      0.040257
  H      -5.584252      0.329198     -2.992605
  H      -3.450613     -0.459563     -2.034542
  H      -7.700148     -2.469027      2.770964
  H      -6.216266     -1.562787      2.360484
  H      -7.349572     -0.934048      3.577416
  H      -5.441726     -1.832605      4.761520
  H      -7.751850     -3.829824      4.971111
  H      -7.736673     -2.232722      5.696846
  H      -5.975411     -2.790348      7.243278
  H      -5.461531     -4.172445      6.290654
  H      -7.515280     -5.993408      5.917850
  H      -8.885397     -7.501226      7.291710
  H      -8.878818     -9.021147      8.950214
  H     -10.298120    -10.537236     10.295669
  H     -11.806480     -9.613728     12.051428
  H     -11.866138     -7.150878     12.450180
  H     -10.472829     -5.632609     11.084430
  H      -8.386166     -4.875492     10.670061
  H      -7.051718     -3.339846      9.279207
  H      -0.139487     -4.999653      6.048154
  H      -0.270477     -4.939311      7.822314
  H      -0.733357     -6.414071      6.957728
  H      -2.074209     -3.658427      6.757610
  H      -3.048868     -4.230493      8.689700
  H      -4.124742     -5.119810      7.634407
  H      -1.815123     -6.256956      9.307492
  H      -2.749648     -7.248545      8.185225
  H      -3.104314     -5.024598     11.196788
  H      -4.909727     -5.268531     12.856574
  H      -7.286020     -9.083365     12.506327
  H      -9.123292     -9.289840     14.146855
  H      -9.943497     -7.284831     15.377450
  H      -8.917011     -5.060509     14.920410
  H      -7.099787     -4.846545     13.254314
  H      -6.714570     -8.344394     10.441897
  H      -4.896065     -8.112490      8.791997
  N      -2.972808     -2.273173      4.876360
  H      -2.752722     -1.373655      5.313735
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311460546454
  N      -2.244957     -3.754872      2.483744
  C      -2.190154     -4.886541      1.557123
  C      -2.625360     -6.152004      2.269950
  N      -3.784699     -5.843651      3.136969
  C      -5.033366     -5.631874      2.369546
  C      -5.983131     -4.798146      3.205815
  N      -5.253247     -3.686017      3.819416
  Mo     -3.315998     -3.813207      4.132682
  N      -2.746222     -5.116017      5.488256
  C      -2.886213     -6.560126      5.282905
  C      -3.947054     -6.825207      4.232804
  H      -3.185696     -7.051104      6.220772
  H      -1.914219     -6.998609      4.995202
  H      -4.939707     -6.670111      4.676920
  H      -3.899696     -7.858224      3.848209
  H      -6.791850     -4.422685      2.559749
  H      -6.467449     -5.417783      3.982109
  H      -4.773794     -5.083193      1.454653
  H      -5.484292     -6.595939      2.078645
  H      -1.165045     -5.030163      1.180943
  H      -2.823741     -4.687383      0.673302
  H      -1.812638     -6.506925      2.917579
  H      -2.870981     -6.956663      1.556578
  C      -0.461607     -2.570942      1.162205
  C      -1.793398     -2.459407      1.902925
  C      -2.918256     -1.867990      1.037165
  C      -2.686745     -0.412878      0.601265
  C      -3.938832      0.157312     -0.013819
  C      -4.916669      0.763972      0.787052
  C      -6.116030      1.216960      0.242112
  C      -6.384429      1.079923     -1.131121
  C      -7.661452      1.550557     -1.711132
  C      -7.710037      2.106632     -3.001352
  C      -8.916376      2.546279     -3.545842
  C     -10.101231      2.438757     -2.813327
  C     -10.068205      1.888786     -1.529773
  C      -8.861543      1.450564     -0.985030
  C      -5.397663      0.481518     -1.933973
  C      -4.199346      0.029001     -1.384479
  C      -6.881412     -1.886762      3.198123
  C      -6.122134     -2.588221      4.327183
  C      -7.076061     -3.097561      5.419985
  C      -6.350814     -3.663199      6.648339
  C      -7.193303     -4.567106      7.512060
  C      -7.728356     -5.754386      6.989733
  C      -8.509297     -6.602365      7.768796
  C      -8.785486     -6.299936      9.114464
  C      -9.623793     -7.197047      9.939150
  C      -9.616841     -8.589376      9.736750
  C     -10.428519     -9.431366     10.497620
  C     -11.265873     -8.900004     11.480165
  C     -11.275135     -7.519601     11.700365
  C     -10.464346     -6.679276     10.940326
  C      -8.235782     -5.119704      9.642083
  C      -7.456509     -4.271986      8.855685
  C      -0.711761     -5.289425      6.921694
  C      -2.133120     -4.740306      6.793601
  C      -3.065484     -5.086470      7.985947
  C      -2.773923     -6.349602      8.817153
  C      -3.849263     -6.546141      9.855434
  C      -3.881574     -5.760832     11.016440
  C      -4.909746     -5.894458     11.945881
  C      -5.948000     -6.823190     11.753633
  C      -7.048655     -6.955278     12.732594
  C      -7.656560     -8.197116     12.980976
  C      -8.689160     -8.316490     13.908885
  C      -9.141181     -7.198111     14.611340
  C      -8.550164     -5.956610     14.373341
  C      -7.516634     -5.837195     13.443948
  C      -5.906068     -7.616626     10.595241
  C      -4.879418     -7.475206      9.664193
  H       0.291995     -3.082686      1.777264
  H      -0.084340     -1.563412      0.942313
  H      -0.558905     -3.102230      0.204778
  H      -1.648399     -1.787561      2.761019
  H      -3.852700     -1.913771      1.619930
  H      -3.075156     -2.492661      0.142112
  H      -1.854268     -0.357884     -0.116237
  H      -2.398067      0.185250      1.481671
  H      -4.728387      0.894842      1.856211
  H      -6.846886      1.711661      0.884521
  H      -6.787273      2.220019     -3.573456
  H      -8.929645      2.983928     -4.545430
  H     -11.045018      2.782224     -3.239773
  H     -10.989464      1.793838     -0.952119
  H      -8.850978      1.001378      0.009806
  H      -5.582338      0.349951     -3.001633
  H      -3.453388     -0.438632     -2.032510
  H      -7.682565     -2.513974      2.781692
  H      -6.205141     -1.591242      2.383616
  H      -7.354227     -0.976723      3.593085
  H      -5.437658     -1.859828      4.781852
  H      -7.752429     -3.852979      4.990084
  H      -7.723139     -2.259674      5.723553
  H      -5.956421     -2.835280      7.258455
  H      -5.466278     -4.225912      6.306181
  H      -7.543772     -6.018629      5.944133
  H      -8.933463     -7.502991      7.320887
  H      -8.951931     -9.020475      8.985412
  H     -10.404331    -10.509878     10.326391
  H     -11.903028     -9.558160     12.073970
  H     -11.919297     -7.092627     12.470330
  H     -10.495326     -5.600877     11.107214
  H      -8.392741     -4.878606     10.694541
  H      -7.036647     -3.366709      9.301024
  H      -0.098611     -4.961372      6.070899
  H      -0.250296     -4.908452      7.843398
  H      -0.683275     -6.386243      6.969663
  H      -2.057695     -3.647875      6.758618
  H      -3.047888     -4.231971      8.680669
  H      -4.098838     -5.134033      7.611250
  H      -1.793308     -6.246033      9.307884
  H      -2.714942     -7.247815      8.184338
  H      -3.080406     -5.040605     11.202946
  H      -4.892245     -5.288304     12.853259
  H      -7.297466     -9.084105     12.457435
  H      -9.145661     -9.291106     14.085029
  H      -9.952070     -7.292641     15.335576
  H      -8.900022     -5.074288     14.910962
  H      -7.075658     -4.857627     13.253505
  H      -6.705859     -8.333057     10.403166
  H      -4.880963     -8.097862      8.765382
  N      -2.963753     -2.276586      4.870517
  H      -2.745198     -1.376354      5.307429
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311537967402
  N      -2.274581     -3.757693      2.463745
  C      -2.244950     -4.880934      1.525370
  C      -2.639177     -6.155541      2.243977
  N      -3.778813     -5.870642      3.144775
  C      -5.054166     -5.686643      2.414734
  C      -5.990166     -4.858825      3.272320
  N      -5.262820     -3.720881      3.837892
  Mo     -3.322396     -3.824034      4.126960
  N      -2.727234     -5.113338      5.484821
  C      -2.816211     -6.560328      5.271530
  C      -3.887922     -6.857986      4.242326
  H      -3.077653     -7.067077      6.212021
  H      -1.835015     -6.961635      4.961999
  H      -4.876457     -6.737626      4.706433
  H      -3.814054     -7.888336      3.854704
  H      -6.833568     -4.515374      2.653258
  H      -6.425735     -5.474519      4.079710
  H      -4.833424     -5.143860      1.486277
  H      -5.498741     -6.660557      2.148062
  H      -1.233839     -5.010891      1.109383
  H      -2.914559     -4.682245      0.668492
  H      -1.801881     -6.499125      2.866111
  H      -2.891521     -6.961506      1.534338
  C      -0.485835     -2.575383      1.147021
  C      -1.817552     -2.461849      1.887487
  C      -2.940402     -1.862072      1.025289
  C      -2.701544     -0.406230      0.594827
  C      -3.946329      0.171965     -0.027202
  C      -4.928622      0.779352      0.767628
  C      -6.119230      1.243173      0.213606
  C      -6.373156      1.119035     -1.163473
  C      -7.639585      1.606177     -1.752751
  C      -7.667196      2.183107     -3.034569
  C      -8.863073      2.641656     -3.586027
  C     -10.057822      2.531960     -2.869071
  C     -10.045705      1.960477     -1.594435
  C      -8.849437      1.503919     -1.042387
  C      -5.382346      0.519920     -1.960403
  C      -4.193456      0.054860     -1.401363
  C      -6.895078     -1.930291      3.206384
  C      -6.134416     -2.624234      4.339668
  C      -7.084542     -3.133288      5.435749
  C      -6.353267     -3.708019      6.656938
  C      -7.197168     -4.606940      7.524921
  C      -7.740203     -5.791925      7.005003
  C      -8.524534     -6.634871      7.785779
  C      -8.797286     -6.330353      9.131631
  C      -9.638043     -7.222237      9.958720
  C      -9.633965     -8.615190      9.759814
  C     -10.445366     -9.454328     10.524079
  C     -11.280440     -8.919170     11.506804
  C     -11.286903     -7.538258     11.723139
  C     -10.476136     -6.700938     10.959877
  C      -8.239538     -5.152715      9.656943
  C      -7.455333     -4.310924      8.868751
  C      -0.706130     -5.252657      6.941121
  C      -2.133353     -4.724749      6.795323
  C      -3.073409     -5.080352      7.980063
  C      -2.769474     -6.332425      8.822675
  C      -3.843467     -6.531654      9.862081
  C      -3.884716     -5.737049     11.016274
  C      -4.911855     -5.873606     11.946410
  C      -5.940376     -6.814155     11.761617
  C      -7.041533     -6.943870     12.739703
  C      -7.633029     -8.190310     13.007794
  C      -8.666336     -8.308621     13.934464
  C      -9.134522     -7.184253     14.617359
  C      -8.560179     -5.938228     14.358990
  C      -7.526794     -5.819892     13.429809
  C      -5.889167     -7.618045     10.610993
  C      -4.863311     -7.473643      9.679041
  H       0.262742     -3.099051      1.758123
  H      -0.100967     -1.567927      0.939493
  H      -0.583856     -3.094151      0.182880
  H      -1.669278     -1.794474      2.748123
  H      -3.874097     -1.904720      1.609070
  H      -3.101104     -2.482541      0.127921
  H      -1.864286     -0.351757     -0.116770
  H      -2.416580      0.188046      1.479097
  H      -4.750214      0.903331      1.839575
  H      -6.853698      1.738529      0.851302
  H      -6.736003      2.298238     -3.593034
  H      -8.860376      3.096180     -4.578115
  H     -10.993342      2.890624     -3.300835
  H     -10.975066      1.863647     -1.029506
  H      -8.854045      1.038488     -0.054956
  H      -5.556932      0.398421     -3.030866
  H      -3.443724     -0.412976     -2.044647
  H      -7.680584     -2.569814      2.778349
  H      -6.215139     -1.618702      2.400409
  H      -7.388663     -1.031059      3.600877
  H      -5.453738     -1.889314      4.789744
  H      -7.768306     -3.882533      5.006619
  H      -7.724771     -2.292918      5.747530
  H      -5.948043     -2.884576      7.265876
  H      -5.475844     -4.278168      6.307532
  H      -7.559483     -6.058204      5.959430
  H      -8.952868     -7.533655      7.337880
  H      -8.970262     -9.049267      9.009508
  H     -10.423605    -10.533331     10.355495
  H     -11.916078     -9.575485     12.104284
  H     -11.928697     -7.107755     12.492820
  H     -10.506154     -5.622147     11.123956
  H      -8.391267     -4.911788     10.710227
  H      -7.025877     -3.410938      9.315185
  H      -0.088021     -4.916828      6.096822
  H      -0.260736     -4.863508      7.867120
  H      -0.661421     -6.348656      6.991796
  H      -2.072720     -3.631639      6.758475
  H      -3.081650     -4.221126      8.668876
  H      -4.101344     -5.150634      7.594122
  H      -1.789936     -6.218002      9.312375
  H      -2.703587     -7.235263      8.197376
  H      -3.091669     -5.006761     11.197950
  H      -4.901786     -5.258070     12.847603
  H      -7.261932     -9.081165     12.498119
  H      -9.110958     -9.286623     14.124809
  H      -9.945957     -7.277314     15.340783
  H      -8.922977     -5.051688     14.881217
  H      -7.099920     -4.836993     13.222072
  H      -6.680823     -8.344183     10.420940
  H      -4.858842     -8.103975      8.785726
  N      -2.977215     -2.282929      4.857185
  H      -2.763718     -1.381167      5.293410
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311621941926
  N      -2.274734     -3.760087      2.469468
  C      -2.239546     -4.884901      1.533477
  C      -2.646401     -6.156498      2.250298
  N      -3.796342     -5.864428      3.135188
  C      -5.059160     -5.667412      2.387497
  C      -5.999748     -4.832817      3.233578
  N      -5.269001     -3.707104      3.820769
  Mo     -3.333348     -3.823467      4.126204
  N      -2.755853     -5.122129      5.483374
  C      -2.866281     -6.567878      5.272271
  C      -3.929976     -6.850663      4.230433
  H      -3.148872     -7.066988      6.210931
  H      -1.888766     -6.987273      4.975478
  H      -4.922576     -6.717475      4.681443
  H      -3.863982     -7.881876      3.843282
  H      -6.826730     -4.474354      2.600903
  H      -6.457863     -5.447694      4.028846
  H      -4.819788     -5.123462      1.464415
  H      -5.508908     -6.636256      2.111086
  H      -1.225155     -5.018537      1.126869
  H      -2.900653     -4.685830      0.670073
  H      -1.818393     -6.500654      2.884659
  H      -2.892221     -6.963585      1.539584
  C      -0.478745     -2.580010      1.161264
  C      -1.814296     -2.465411      1.894576
  C      -2.933419     -1.866619      1.026432
  C      -2.692100     -0.411594      0.593839
  C      -3.936798      0.168842     -0.025901
  C      -4.917421      0.776151      0.770958
  C      -6.108353      1.241310      0.219096
  C      -6.364715      1.118612     -1.157734
  C      -7.632056      1.607107     -1.743695
  C      -7.662294      2.184831     -3.025298
  C      -8.858706      2.645526     -3.573518
  C     -10.051500      2.537177     -2.853347
  C     -10.036932      1.964506     -1.579079
  C      -8.840155      1.505768     -1.030333
  C      -5.375563      0.519736     -1.956685
  C      -4.186221      0.053432     -1.399782
  C      -6.896036     -1.908836      3.199024
  C      -6.139192     -2.611912      4.329054
  C      -7.090727     -3.125961      5.422325
  C      -6.357652     -3.696876      6.644847
  C      -7.195063     -4.604778      7.509564
  C      -7.721502     -5.797963      6.991279
  C      -8.498513     -6.647343      7.772679
  C      -8.779758     -6.342172      9.116406
  C      -9.605403     -7.245198      9.946028
  C      -9.571006     -8.638242      9.752883
  C     -10.360905     -9.490903     10.523934
  C     -11.205412     -8.968960     11.506329
  C     -11.243906     -7.588138     11.714818
  C     -10.453261     -6.737103     10.945462
  C      -8.241058     -5.155123      9.639118
  C      -7.464447     -4.306750      8.850686
  C      -0.731086     -5.288640      6.931131
  C      -2.152336     -4.741938      6.792152
  C      -3.088706     -5.086170      7.983490
  C      -2.791788     -6.340416      8.824922
  C      -3.863695     -6.532906      9.868130
  C      -3.904534     -5.726269     11.013874
  C      -4.929833     -5.855091     11.947075
  C      -5.955542     -6.800563     11.773649
  C      -7.054332     -6.919882     12.755599
  C      -7.633065     -8.167040     13.048789
  C      -8.660509     -8.277937     13.982757
  C      -9.135834     -7.144250     14.645581
  C      -8.576861     -5.896590     14.359001
  C      -7.548257     -5.786085     13.424105
  C      -5.904757     -7.617458     10.632414
  C      -4.881181     -7.479740      9.696541
  H       0.265558     -3.104359      1.777061
  H      -0.091672     -1.572975      0.955658
  H      -0.571627     -3.098950      0.196622
  H      -1.670485     -1.796472      2.754844
  H      -3.868785     -1.906439      1.607533
  H      -3.091593     -2.489196      0.130082
  H      -1.855822     -0.359704     -0.118887
  H      -2.404711      0.182495      1.477471
  H      -4.737462      0.898955      1.842787
  H      -6.841395      1.736568      0.858383
  H      -6.732515      2.298911     -3.586152
  H      -8.858071      3.100632     -4.565443
  H     -10.987306      2.897917     -3.282554
  H     -10.964845      1.868546     -1.011776
  H      -8.842826      1.039181     -0.043311
  H      -5.552005      0.399094     -3.026914
  H      -3.437864     -0.414673     -2.044335
  H      -7.680079     -2.544987      2.763297
  H      -6.212894     -1.591429      2.398086
  H      -7.390990     -1.013007      3.599183
  H      -5.457947     -1.881430      4.785515
  H      -7.767338     -3.880400      4.991465
  H      -7.737940     -2.290550      5.731956
  H      -5.961726     -2.870360      7.255460
  H      -5.474006     -4.257715      6.295099
  H      -7.532156     -6.065470      5.947661
  H      -8.913500     -7.553538      7.327456
  H      -8.900206     -9.060819      9.002457
  H     -10.313935    -10.569561     10.360824
  H     -11.823393     -9.635561     12.110354
  H     -11.894738     -7.168577     12.483202
  H     -10.507930     -5.658967     11.105556
  H      -8.400462     -4.912755     10.690876
  H      -7.047187     -3.399801      9.294663
  H      -0.113858     -4.965320      6.081133
  H      -0.274828     -4.900658      7.852576
  H      -0.702293     -6.384900      6.987290
  H      -2.077667     -3.649650      6.755682
  H      -3.083262     -4.224410      8.669257
  H      -4.120493     -5.147873      7.606723
  H      -1.809313     -6.237032      9.311128
  H      -2.737671     -7.242631      8.197450
  H      -3.112935     -4.992047     11.185769
  H      -4.921601     -5.229105     12.841149
  H      -7.258021     -9.063389     12.551633
  H      -9.094123     -9.256799     14.194689
  H      -9.941435     -7.231584     15.376021
  H      -8.947237     -5.002846     14.863955
  H      -7.132144     -4.803035     13.193886
  H      -6.697278     -8.345501     10.453032
  H      -4.877578     -8.117821      8.808759
  N      -2.981365     -2.287846      4.865835
  H      -2.768778     -1.387909      5.305976
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311683705890
  N      -2.278745     -3.761805      2.462121
  C      -2.239877     -4.883160      1.521942
  C      -2.627454     -6.160862      2.238654
  N      -3.778098     -5.882881      3.127747
  C      -5.045292     -5.703061      2.382990
  C      -5.993511     -4.881518      3.232541
  N      -5.275189     -3.743373      3.812776
  Mo     -3.338138     -3.836411      4.118733
  N      -2.745302     -5.128608      5.474960
  C      -2.834676     -6.575516      5.262235
  C      -3.896732     -6.871697      4.222508
  H      -3.107321     -7.080162      6.201133
  H      -1.852019     -6.980248      4.961866
  H      -4.890188     -6.750651      4.675001
  H      -3.818087     -7.901399      3.834157
  H      -6.829293     -4.536515      2.604861
  H      -6.435878     -5.501498      4.032774
  H      -4.815043     -5.154904      1.460031
  H      -5.482385     -6.678002      2.107421
  H      -1.227464     -5.004195      1.105901
  H      -2.910803     -4.690049      0.664784
  H      -1.793240     -6.495213      2.870001
  H      -2.866492     -6.970213      1.528264
  C      -0.483776     -2.572061      1.162488
  C      -1.821500     -2.463370      1.893309
  C      -2.939170     -1.860531      1.026103
  C      -2.694415     -0.403810      0.601248
  C      -3.935773      0.183347     -0.018769
  C      -4.915726      0.791927      0.777954
  C      -6.103003      1.264970      0.224850
  C      -6.356571      1.148932     -1.153137
  C      -7.620020      1.646216     -1.740073
  C      -7.644215      2.228035     -3.019815
  C      -8.836899      2.696766     -3.569623
  C     -10.032060      2.592460     -2.852897
  C     -10.023577      2.015658     -1.580529
  C      -8.830554      1.548801     -1.030280
  C      -5.368061      0.548601     -1.951874
  C      -4.182344      0.074676     -1.393748
  C      -6.911943     -1.960947      3.175607
  C      -6.160860     -2.656130      4.314531
  C      -7.118678     -3.178616      5.398532
  C      -6.389281     -3.736229      6.629654
  C      -7.227350     -4.635712      7.501467
  C      -7.738286     -5.843169      7.000823
  C      -8.511343     -6.686071      7.793170
  C      -8.803185     -6.359882      9.129488
  C      -9.617361     -7.260854      9.972600
  C      -9.558774     -8.655976      9.804021
  C     -10.336091     -9.507690     10.588660
  C     -11.191837     -8.982705     11.559620
  C     -11.254524     -7.599855     11.743426
  C     -10.475804     -6.749343     10.960597
  C      -8.284068     -5.155973      9.633199
  C      -7.512654     -4.313170      8.833986
  C      -0.723088     -5.285404      6.928694
  C      -2.145499     -4.742880      6.783780
  C      -3.082632     -5.084523      7.975119
  C      -2.786557     -6.334308      8.822976
  C      -3.862330     -6.521448      9.863481
  C      -3.896688     -5.718307     11.011577
  C      -4.924803     -5.840302     11.942977
  C      -5.959114     -6.775349     11.764285
  C      -7.057450     -6.890276     12.747744
  C      -7.645019     -8.134221     13.034849
  C      -8.666859     -8.243150     13.975604
  C      -9.128290     -7.110044     14.648789
  C      -8.563056     -5.864665     14.365666
  C      -7.538944     -5.756290     13.425448
  C      -5.916090     -7.587514     10.619612
  C      -4.889624     -7.456813      9.685822
  H       0.258067     -3.102426      1.775979
  H      -0.095257     -1.563832      0.966785
  H      -0.574019     -3.082395      0.193070
  H      -1.680304     -1.797994      2.756765
  H      -3.875587     -1.901757      1.605786
  H      -3.096484     -2.478237      0.126580
  H      -1.855847     -0.350251     -0.108899
  H      -2.408198      0.185008      1.488714
  H      -4.738226      0.910000      1.850562
  H      -6.835203      1.761233      0.864385
  H      -6.712516      2.338660     -3.578259
  H      -8.831517      3.154624     -4.560274
  H     -10.964929      2.959537     -3.283442
  H     -10.953374      1.922622     -1.015943
  H      -8.838275      1.078854     -0.044950
  H      -5.541999      0.433070     -3.023094
  H      -3.434166     -0.394024     -2.038204
  H      -7.674252     -2.609974      2.721259
  H      -6.220906     -1.625295      2.389563
  H      -7.432697     -1.078053      3.572552
  H      -5.491607     -1.919729      4.779058
  H      -7.779565     -3.944169      4.962869
  H      -7.780592     -2.351220      5.698825
  H      -5.998105     -2.901406      7.232174
  H      -5.502386     -4.296907      6.287541
  H      -7.536955     -6.128617      5.964192
  H      -8.913503     -7.605404      7.363364
  H      -8.880212     -9.080031      9.061634
  H     -10.269535    -10.587729     10.445115
  H     -11.800371     -9.648298     12.174216
  H     -11.915263     -7.178565     12.502655
  H     -10.548085     -5.670065     11.103209
  H      -8.455270     -4.894573     10.678513
  H      -7.110227     -3.391317      9.262053
  H      -0.104585     -4.968554      6.077333
  H      -0.269649     -4.888639      7.847632
  H      -0.693515     -6.381034      6.994311
  H      -2.074278     -3.650483      6.743555
  H      -3.077634     -4.219119      8.656393
  H      -4.113871     -5.149349      7.598831
  H      -1.806142     -6.228401      9.312312
  H      -2.730590     -7.239431      8.199658
  H      -3.097366     -4.993137     11.186126
  H      -4.912254     -5.218684     12.839885
  H      -7.281214     -9.029422     12.528383
  H      -9.106056     -9.219607     14.185080
  H      -9.928112     -7.196343     15.385973
  H      -8.924184     -4.970883     14.877622
  H      -7.115940     -4.775501     13.198732
  H      -6.716895     -8.306102     10.439712
  H      -4.891315     -8.090455      8.794976
  N      -3.004401     -2.296775      4.857801
  H      -2.799122     -1.395276      5.297603
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311718780941
  N      -2.290807     -3.764115      2.459775
  C      -2.254924     -4.883989      1.517693
  C      -2.636646     -6.162986      2.234946
  N      -3.787156     -5.888452      3.125731
  C      -5.056187     -5.713041      2.382134
  C      -6.005166     -4.892464      3.231745
  N      -5.288636     -3.750220      3.807178
  Mo     -3.352166     -3.839652      4.115734
  N      -2.758492     -5.130184      5.473737
  C      -2.840245     -6.577461      5.260251
  C      -3.901226     -6.878330      4.220483
  H      -3.110340     -7.083914      6.199062
  H      -1.855754     -6.977394      4.959550
  H      -4.895229     -6.761772      4.672900
  H      -3.817877     -7.907454      3.831488
  H      -6.844037     -4.551311      2.605929
  H      -6.442529     -5.511445      4.035459
  H      -4.828050     -5.165745      1.458236
  H      -5.490987     -6.689476      2.108738
  H      -1.244841     -5.002040      1.095595
  H      -2.931091     -4.691539      0.664477
  H      -1.800605     -6.494042      2.865633
  H      -2.874103     -6.973482      1.525372
  C      -0.489786     -2.577670      1.165892
  C      -1.829029     -2.466127      1.893600
  C      -2.942534     -1.858621      1.024509
  C      -2.690401     -0.402786      0.600877
  C      -3.927349      0.190451     -0.022336
  C      -4.909617      0.797958      0.772523
  C      -6.093173      1.276423      0.215959
  C      -6.340525      1.167297     -1.163806
  C      -7.600234      1.669945     -1.754234
  C      -7.617335      2.258837     -3.030985
  C      -8.806661      2.731983     -3.584474
  C     -10.005372      2.624943     -2.874556
  C     -10.003883      2.041154     -1.605179
  C      -8.814233      1.569978     -1.051210
  C      -5.349703      0.568235     -1.960617
  C      -4.167735      0.088784     -1.398974
  C      -6.924558     -1.967823      3.168328
  C      -6.176347     -2.663788      4.307964
  C      -7.135334     -3.188263      5.389722
  C      -6.405835     -3.746329      6.620118
  C      -7.243327     -4.645778      7.491858
  C      -7.749366     -5.855704      6.992486
  C      -8.516308     -6.702203      7.786984
  C      -8.807196     -6.376382      9.123655
  C      -9.611481     -7.283145      9.970224
  C      -9.540330     -8.678106      9.803525
  C     -10.306394     -9.535379     10.592696
  C     -11.162768     -9.016392     11.566273
  C     -11.238221     -7.633785     11.747880
  C     -10.470763     -6.777463     10.960319
  C      -8.295732     -5.168219      9.625212
  C      -7.530078     -4.322044      8.823924
  C      -0.736664     -5.277402      6.929577
  C      -2.161550     -4.741448      6.782892
  C      -3.098320     -5.086535      7.973607
  C      -2.798235     -6.334225      8.823253
  C      -3.868853     -6.517751      9.869821
  C      -3.899732     -5.707068     11.012947
  C      -4.923087     -5.825662     11.950048
  C      -5.954954     -6.765623     11.782384
  C      -7.047552     -6.878975     12.772642
  C      -7.624049     -8.124256     13.074990
  C      -8.640371     -8.231356     14.022139
  C      -9.107406     -7.094968     14.685411
  C      -8.553228     -5.848208     14.387132
  C      -7.533991     -5.741712     13.441297
  C      -5.914987     -7.585242     10.643036
  C      -4.893969     -7.457223      9.703149
  H       0.247707     -3.114252      1.779165
  H      -0.096108     -1.570334      0.975852
  H      -0.579415     -3.083170      0.193922
  H      -1.687984     -1.802258      2.758195
  H      -3.880139     -1.895898      1.602455
  H      -3.100873     -2.475100      0.124323
  H      -1.849765     -0.352725     -0.107187
  H      -2.403760      0.184545      1.489282
  H      -4.737121      0.910878      1.846526
  H      -6.827268      1.771393      0.854333
  H      -6.682824      2.371165     -3.584089
  H      -8.795836      3.195168     -4.572729
  H     -10.935570      2.995382     -3.308100
  H     -10.936493      1.945831     -1.046016
  H      -8.827370      1.094512     -0.068478
  H      -5.518839      0.458032     -3.033231
  H      -3.417647     -0.379023     -2.041948
  H      -7.677090     -2.620306      2.703321
  H      -6.230147     -1.621038      2.390496
  H      -7.456121     -1.092317      3.566892
  H      -5.508392     -1.927633      4.774717
  H      -7.793886     -3.955307      4.953240
  H      -7.798796     -2.362495      5.689869
  H      -6.012787     -2.912009      7.222186
  H      -5.520173     -4.307283      6.275991
  H      -7.547867     -6.140901      5.955731
  H      -8.914317     -7.624206      7.359138
  H      -8.860555     -9.097047      9.059178
  H     -10.229785    -10.615041     10.450873
  H     -11.762829     -9.686262     12.184255
  H     -11.900310     -7.217457     12.508744
  H     -10.552565     -5.698554     11.101652
  H      -8.468971     -4.905631     10.670024
  H      -7.133500     -3.396227      9.248972
  H      -0.118712     -4.958683      6.078500
  H      -0.286010     -4.877360      7.848667
  H      -0.702308     -6.373033      6.996361
  H      -2.095585     -3.648633      6.742193
  H      -3.096300     -4.220221      8.653915
  H      -4.129390     -5.155643      7.597152
  H      -1.815689     -6.226620      9.308310
  H      -2.744852     -7.241229      8.202284
  H      -3.101518     -4.978573     11.178539
  H      -4.908570     -5.198520     12.843089
  H      -7.255765     -9.021375     12.575724
  H      -9.070521     -9.208966     14.244374
  H      -9.902646     -7.179969     15.427646
  H      -8.919333     -4.951959     14.890919
  H      -7.118885     -4.760432     13.202859
  H      -6.714260     -8.308086     10.474074
  H      -4.897862     -8.096663      8.816383
  N      -3.021351     -2.298806      4.853929
  H      -2.818863     -1.396475      5.293888
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311736277652
  N      -2.289145     -3.762276      2.458268
  C      -2.257099     -4.879589      1.513168
  C      -2.634333     -6.160573      2.229059
  N      -3.781823     -5.889299      3.125120
  C      -5.054508     -5.715298      2.386765
  C      -6.001389     -4.897245      3.241222
  N      -5.284317     -3.753608      3.813732
  Mo     -3.347016     -3.841471      4.116740
  N      -2.746953     -5.133132      5.471127
  C      -2.825642     -6.580243      5.254932
  C      -3.889749     -6.881676      4.218484
  H      -3.090712     -7.089623      6.193562
  H      -1.841211     -6.976677      4.949608
  H      -4.882057     -6.767872      4.675115
  H      -3.805846     -7.909828      3.826966
  H      -6.844268     -4.556885      2.620080
  H      -6.433357     -5.517492      4.046810
  H      -4.830932     -5.166796      1.462531
  H      -5.488439     -6.692313      2.114429
  H      -1.249495     -4.995542      1.085005
  H      -2.938069     -4.685642      0.664059
  H      -1.795496     -6.491884      2.855938
  H      -2.873703     -6.969893      1.518818
  C      -0.489960     -2.573242      1.164361
  C      -1.828323     -2.463170      1.894125
  C      -2.942835     -1.854869      1.026951
  C      -2.691496     -0.398712      0.604153
  C      -3.929209      0.193594     -0.018671
  C      -4.911890      0.799993      0.776668
  C      -6.096384      1.277101      0.220552
  C      -6.344395      1.167305     -1.159079
  C      -7.605111      1.667900     -1.749273
  C      -7.624122      2.255255     -3.026773
  C      -8.814526      2.725941     -3.580218
  C     -10.012424      2.618048     -2.869477
  C     -10.008958      2.035971     -1.599213
  C      -8.818248      1.567164     -1.045344
  C      -5.353287      0.569146     -1.956273
  C      -4.170268      0.091341     -1.395175
  C      -6.915403     -1.966937      3.176018
  C      -6.171688     -2.666984      4.315478
  C      -7.133185     -3.193149      5.393872
  C      -6.405994     -3.755782      6.623139
  C      -7.247620     -4.652282      7.493795
  C      -7.751021     -5.863511      6.995461
  C      -8.521081     -6.708025      7.789138
  C      -8.817820     -6.378079      9.123566
  C      -9.624299     -7.283600      9.969567
  C      -9.549040     -8.678996      9.808139
  C     -10.317418     -9.534757     10.596365
  C     -11.179703     -9.013849     11.563750
  C     -11.259550     -7.630618     11.739919
  C     -10.490155     -6.775743     10.953084
  C      -8.309873     -5.168162      9.623828
  C      -7.540756     -4.324250      8.823421
  C      -0.726305     -5.283264      6.928137
  C      -2.150332     -4.745269      6.780651
  C      -3.088995     -5.090132      7.970028
  C      -2.792085     -6.338970      8.819645
  C      -3.863662     -6.519448      9.865821
  C      -3.891667     -5.709481     11.009739
  C      -4.915807     -5.824528     11.946231
  C      -5.951165     -6.760532     11.777411
  C      -7.044888     -6.870994     12.766890
  C      -7.625476     -8.114401     13.069002
  C      -8.644031     -8.217736     14.014267
  C      -9.109229     -7.079536     14.675622
  C      -8.550324     -5.834693     14.378260
  C      -7.528726     -5.731992     13.434474
  C      -5.913785     -7.579722     10.637432
  C      -4.892124     -7.454950      9.697993
  H       0.247895     -3.112810      1.774794
  H      -0.095757     -1.565471      0.977374
  H      -0.581487     -3.075483      0.190726
  H      -1.686464     -1.800756      2.759725
  H      -3.879777     -1.892782      1.605774
  H      -3.102068     -2.470475      0.126202
  H      -1.851217     -0.348164     -0.104382
  H      -2.404667      0.188724      1.492493
  H      -4.739217      0.912994      1.850671
  H      -6.830714      1.771207      0.859327
  H      -6.690363      2.368247     -3.580691
  H      -8.805126      3.187893     -4.569143
  H     -10.943418      2.986518     -3.303020
  H     -10.940861      1.940040     -1.039267
  H      -8.830024      1.093120     -0.061815
  H      -5.522727      0.458526     -3.028855
  H      -3.419958     -0.375692     -2.038531
  H      -7.661845     -2.619521      2.701733
  H      -6.217539     -1.612047      2.405065
  H      -7.453060     -1.096280      3.576708
  H      -5.503127     -1.933575      4.785635
  H      -7.791686     -3.958881      4.954995
  H      -7.795950     -2.367596      5.695255
  H      -6.008065     -2.924253      7.225910
  H      -5.523729     -4.320390      6.277055
  H      -7.545027     -6.151143      5.960203
  H      -8.917162     -7.631511      7.362934
  H      -8.864272     -9.099175      9.068711
  H     -10.237488    -10.614758     10.458861
  H     -11.782012     -9.682497     12.180674
  H     -11.926846     -7.212934     12.495614
  H     -10.575419     -5.696340     11.089381
  H      -8.489017     -4.902071     10.666745
  H      -7.146969     -3.396623      9.246416
  H      -0.107509     -4.965482      6.077278
  H      -0.275710     -4.883286      7.847563
  H      -0.693317     -6.379152      6.995133
  H      -2.083230     -3.652429      6.740438
  H      -3.085983     -4.224420      8.651278
  H      -4.119633     -5.157263      7.591625
  H      -1.809800     -6.232434      9.305993
  H      -2.739488     -7.246173      8.198922
  H      -3.090607     -4.984200     11.175876
  H      -4.899336     -5.198278     12.839959
  H      -7.258283     -9.013088     12.571692
  H      -9.077533     -9.194005     14.236218
  H      -9.906600     -7.161733     15.415872
  H      -8.914857     -4.937003     14.880470
  H      -7.109732     -4.752317     13.196796
  H      -6.716060     -8.299614     10.469244
  H      -4.897657     -8.093901      8.810751
  N      -3.016228     -2.300906      4.855996
  H      -2.814534     -1.398884      5.297313
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311762967057
  N      -2.286559     -3.765209      2.455794
  C      -2.253728     -4.881963      1.510228
  C      -2.625784     -6.164246      2.226405
  N      -3.772168     -5.896553      3.125405
  C      -5.047396     -5.726502      2.389887
  C      -5.995316     -4.911887      3.246293
  N      -5.280343     -3.766848      3.819095
  Mo     -3.341233     -3.848665      4.116499
  N      -2.730937     -5.138344      5.467537
  C      -2.808233     -6.585732      5.252365
  C      -3.874549     -6.889532      4.218851
  H      -3.069741     -7.095737      6.191614
  H      -1.823785     -6.980163      4.944427
  H      -4.865205     -6.777550      4.679131
  H      -3.790036     -7.917248      3.826677
  H      -6.839679     -4.571775      2.627276
  H      -6.425336     -5.533902      4.051490
  H      -4.827378     -5.177679      1.465060
  H      -5.478444     -6.705157      2.118982
  H      -1.247285     -4.994954      1.078577
  H      -2.937622     -4.689541      0.663029
  H      -1.784862     -6.493125      2.851670
  H      -2.864283     -6.974103      1.516530
  C      -0.491608     -2.573779      1.158696
  C      -1.828049     -2.464950      1.892571
  C      -2.944373     -1.855737      1.028350
  C      -2.691998     -0.400203      0.603891
  C      -3.931465      0.193804     -0.014123
  C      -4.908561      0.803945      0.785336
  C      -6.094700      1.283524      0.234465
  C      -6.350105      1.171995     -1.143664
  C      -7.612154      1.675269     -1.728956
  C      -7.636123      2.257863     -3.008452
  C      -8.827914      2.730916     -3.557089
  C     -10.022378      2.630462     -2.839429
  C     -10.013872      2.053429     -1.566960
  C      -8.821775      1.582112     -1.017965
  C      -5.364763      0.569500     -1.944856
  C      -4.179897      0.089683     -1.389153
  C      -6.908907     -1.979157      3.179043
  C      -6.170359     -2.681121      4.320196
  C      -7.134731     -3.210126      5.394239
  C      -6.409687     -3.775541      6.623427
  C      -7.254941     -4.670007      7.492746
  C      -7.746197     -5.887485      6.998071
  C      -8.519966     -6.730264      7.790045
  C      -8.832223     -6.391127      9.118655
  C      -9.641255     -7.295731      9.963277
  C      -9.551598     -8.691636      9.816138
  C     -10.321777     -9.546219     10.603596
  C     -11.199495     -9.023530     11.555799
  C     -11.294406     -7.639284     11.717244
  C     -10.523873     -6.785596     10.930878
  C      -8.337462     -5.174526      9.615056
  C      -7.564355     -4.332657      8.816331
  C      -0.710164     -5.288365      6.923808
  C      -2.133215     -4.748155      6.775815
  C      -3.073315     -5.089028      7.965044
  C      -2.780114     -6.337753      8.816579
  C      -3.852761     -6.512977      9.862573
  C      -3.879593     -5.699379     11.004196
  C      -4.905167     -5.807994     11.939470
  C      -5.943370     -6.741160     11.771914
  C      -7.040813     -6.844338     12.758042
  C      -7.627282     -8.084046     13.063899
  C      -8.653037     -8.177881     14.002566
  C      -9.119136     -7.034079     14.653836
  C      -8.552752     -5.793210     14.354262
  C      -7.524212     -5.700024     13.416803
  C      -5.906456     -7.564978     10.634886
  C      -4.883267     -7.446480      9.696504
  H       0.247611     -3.116680      1.764791
  H      -0.097083     -1.565679      0.974086
  H      -0.587306     -3.072986      0.183705
  H      -1.684411     -1.803603      2.758723
  H      -3.879806     -1.892525      1.609580
  H      -3.106673     -2.471266      0.127982
  H      -1.854899     -0.352325     -0.108672
  H      -2.399726      0.187865      1.490016
  H      -4.730192      0.918196      1.858298
  H      -6.824169      1.780858      0.876358
  H      -6.705120      2.365460     -3.568101
  H      -8.822154      3.189124     -4.547739
  H     -10.954380      3.000774     -3.269260
  H     -10.942960      1.963428     -1.001284
  H      -8.830210      1.112412     -0.032379
  H      -5.539666      0.457522     -3.016445
  H      -3.434052     -0.380065     -2.035788
  H      -7.644855     -2.634332      2.692555
  H      -6.206986     -1.612801      2.417351
  H      -7.457376     -1.115436      3.580664
  H      -5.502768     -1.949496      4.794510
  H      -7.791233     -3.976500      4.953215
  H      -7.798774     -2.385498      5.695705
  H      -6.007953     -2.946289      7.226973
  H      -5.530480     -4.343465      6.275276
  H      -7.528188     -6.180840      5.966847
  H      -8.906935     -7.659525      7.368199
  H      -8.853725     -9.112616      9.089388
  H     -10.230326    -10.626646     10.477743
  H     -11.803600     -9.691262     12.171884
  H     -11.974477     -7.220350     12.460762
  H     -10.620702     -5.705612     11.054106
  H      -8.530793     -4.900958     10.653465
  H      -7.180699     -3.398994      9.234555
  H      -0.091667     -4.974686      6.071296
  H      -0.258284     -4.885629      7.841384
  H      -0.678756     -6.384104      6.994390
  H      -2.064388     -3.655544      6.733048
  H      -3.067645     -4.223101      8.645968
  H      -4.103546     -5.153574      7.585103
  H      -1.798358     -6.230673      9.304248
  H      -2.727794     -7.246085      8.197678
  H      -3.076426     -4.976058     11.168776
  H      -4.888288     -5.179033     12.831353
  H      -7.258899     -8.987431     12.575459
  H      -9.091529     -9.151419     14.226952
  H      -9.922845     -7.109075     15.388102
  H      -8.917098     -4.891163     14.849019
  H      -7.099262     -4.723558     13.177235
  H      -6.711517     -8.282921     10.470444
  H      -4.888625     -8.088519      8.811373
  N      -3.016561     -2.306175      4.854469
  H      -2.819385     -1.403697      5.296897
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311804087846
  N      -2.269624     -3.765827      2.450858
  C      -2.238685     -4.877745      1.499872
  C      -2.600815     -6.165058      2.211903
  N      -3.741570     -5.906297      3.120908
  C      -5.023150     -5.737886      2.395707
  C      -5.968503     -4.932821      3.263873
  N      -5.254281     -3.789235      3.841250
  Mo     -3.311605     -3.862937      4.119277
  N      -2.679820     -5.156924      5.455829
  C      -2.757522     -6.603707      5.235886
  C      -3.831997     -6.905121      4.210091
  H      -3.009956     -7.118390      6.174942
  H      -1.774887     -6.994731      4.917952
  H      -4.818436     -6.797268      4.680317
  H      -3.749179     -7.930668      3.811858
  H      -6.817712     -4.589636      2.653066
  H      -6.392571     -5.562256      4.066461
  H      -4.812353     -5.183280      1.472156
  H      -5.451240     -6.717414      2.123114
  H      -1.235468     -4.984687      1.059462
  H      -2.929560     -4.683880      0.658530
  H      -1.754262     -6.494133      2.829520
  H      -2.841584     -6.972061      1.499576
  C      -0.487949     -2.560619      1.147912
  C      -1.819899     -2.460957      1.891695
  C      -2.944102     -1.852963      1.036913
  C      -2.698634     -0.396504      0.611492
  C      -3.945680      0.194581      0.005755
  C      -4.911968      0.809967      0.814343
  C      -6.105047      1.287192      0.276145
  C      -6.378706      1.167391     -1.097712
  C      -7.647838      1.667769     -1.670277
  C      -7.689270      2.236789     -2.955373
  C      -8.887841      2.706741     -3.491806
  C     -10.071993      2.617182     -2.756087
  C     -10.046010      2.054092     -1.477687
  C      -8.847152      1.585587     -0.941025
  C      -5.404296      0.559122     -1.908007
  C      -4.212195      0.082233     -1.365221
  C      -6.872810     -1.991899      3.204686
  C      -6.146636     -2.705603      4.345760
  C      -7.119347     -3.242632      5.407683
  C      -6.401818     -3.819680      6.635651
  C      -7.259792     -4.707615      7.499444
  C      -7.727932     -5.936641      7.011434
  C      -8.516371     -6.772650      7.796044
  C      -8.867545     -6.413068      9.109674
  C      -9.689918     -7.312003      9.947693
  C      -9.573843     -8.709024      9.834736
  C     -10.354761     -9.558390     10.617253
  C     -11.269302     -9.029093     11.529892
  C     -11.391749     -7.642987     11.656537
  C     -10.611148     -6.794627     10.874935
  C      -8.398056     -5.183920      9.598806
  C      -7.608795     -4.349755      8.807734
  C      -0.659942     -5.327257      6.911583
  C      -2.076281     -4.770111      6.762639
  C      -3.021298     -5.096303      7.951812
  C      -2.745385     -6.347230      8.806700
  C      -3.824548     -6.506445      9.848351
  C      -3.845286     -5.690433     10.988633
  C      -4.878904     -5.779561     11.916657
  C      -5.931622     -6.695324     11.743158
  C      -7.041832     -6.775298     12.716767
  C      -7.654693     -8.002674     13.021639
  C      -8.699080     -8.071237     13.941813
  C      -9.157698     -6.914372     14.575427
  C      -8.563222     -5.685991     14.278413
  C      -7.515985     -5.618098     13.359482
  C      -5.899715     -7.523548     10.608635
  C      -4.868494     -7.424053      9.677152
  H       0.256956     -3.107168      1.743924
  H      -0.097227     -1.550089      0.968777
  H      -0.590434     -3.052632      0.169781
  H      -1.673714     -1.803240      2.760174
  H      -3.875122     -1.893231      1.624691
  H      -3.111416     -2.467620      0.136759
  H      -1.868915     -0.347310     -0.109600
  H      -2.398303      0.192449      1.494249
  H      -4.719651      0.930358      1.884268
  H      -6.825384      1.788921      0.924858
  H      -6.766530      2.336549     -3.529786
  H      -8.895319      3.154286     -4.487302
  H     -11.009226      2.985082     -3.176420
  H     -10.966795      1.972800     -0.897452
  H      -8.842872      1.126980      0.049741
  H      -5.593064      0.440234     -2.976494
  H      -3.475280     -0.391632     -2.019059
  H      -7.594060     -2.645747      2.695237
  H      -6.162433     -1.606360      2.460442
  H      -7.435565     -1.139509      3.610647
  H      -5.479913     -1.981120      4.832072
  H      -7.773454     -4.005954      4.957722
  H      -7.784292     -2.419932      5.711971
  H      -5.991095     -2.997412      7.242627
  H      -5.530210     -4.396409      6.283592
  H      -7.479185     -6.244284      5.991243
  H      -8.884233     -7.712906      7.381572
  H      -8.846166     -9.134260      9.140514
  H     -10.242043    -10.639759     10.518907
  H     -11.882031     -9.692664     12.141965
  H     -12.101432     -7.218983     12.368734
  H     -10.729012     -5.713640     10.968694
  H      -8.623560     -4.894509     10.626419
  H      -7.243503     -3.405851      9.218960
  H      -0.038875     -5.025867      6.056427
  H      -0.202048     -4.924455      7.826328
  H      -0.641477     -6.422897      6.988365
  H      -1.994132     -3.678524      6.716730
  H      -3.004634     -4.230075      8.632187
  H      -4.051252     -5.147734      7.569070
  H      -1.764815     -6.247669      9.298981
  H      -2.699251     -7.257548      8.190419
  H      -3.031301     -4.980014     11.156783
  H      -4.858354     -5.148650     12.807218
  H      -7.292878     -8.916698     12.547611
  H      -9.158754     -9.035458     14.164414
  H      -9.977422     -6.969747     15.293567
  H      -8.920262     -4.773891     14.759952
  H      -7.069772     -4.651061     13.120559
  H      -6.717098     -8.227360     10.442658
  H      -4.877639     -8.067494      8.792914
  N      -2.990996     -2.322225      4.863002
  H      -2.798853     -1.421187      5.310788
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311837664269
  N      -2.249574     -3.768791      2.447451
  C      -2.214138     -4.878193      1.493768
  C      -2.566288     -6.170011      2.203016
  N      -3.703949     -5.920570      3.118324
  C      -4.989670     -5.756320      2.400115
  C      -5.936102     -4.961840      3.276873
  N      -5.225778     -3.819830      3.862129
  Mo     -3.279433     -3.879992      4.122374
  N      -2.624052     -5.174909      5.444903
  C      -2.703546     -6.621606      5.224445
  C      -3.784301     -6.922476      4.204956
  H      -2.949841     -7.137709      6.164384
  H      -1.722584     -7.011643      4.899971
  H      -4.767528     -6.817494      4.682483
  H      -3.702652     -7.946801      3.803543
  H      -6.787636     -4.616899      2.670671
  H      -6.357249     -5.599352      4.074698
  H      -4.786653     -5.195877      1.478329
  H      -5.412851     -6.737289      2.124750
  H      -1.211539     -4.978263      1.050047
  H      -2.908304     -4.686342      0.654613
  H      -1.715143     -6.497109      2.815254
  H      -2.806104     -6.975466      1.488631
  C      -0.484198     -2.547954      1.136927
  C      -1.811395     -2.459003      1.890836
  C      -2.944661     -1.854030      1.045942
  C      -2.708274     -0.396098      0.619983
  C      -3.963797      0.192125      0.029162
  C      -4.916412      0.815001      0.848082
  C      -6.116774      1.290778      0.325008
  C      -6.412024      1.161687     -1.043409
  C      -7.688593      1.660857     -1.600342
  C      -7.749590      2.215388     -2.890801
  C      -8.955124      2.684324     -3.412158
  C     -10.127168      2.608657     -2.655725
  C     -10.081721      2.060340     -1.371699
  C      -8.875895      1.592613     -0.850215
  C      -5.451291      0.545554     -1.864160
  C      -4.251663      0.070483     -1.336674
  C      -6.838517     -2.018404      3.222585
  C      -6.123378     -2.739153      4.366118
  C      -7.105091     -3.282866      5.416092
  C      -6.395865     -3.868150      6.645117
  C      -7.266647     -4.747935      7.504643
  C      -7.709589     -5.990719      7.028405
  C      -8.514319     -6.817179      7.806330
  C      -8.908249     -6.432765      9.100719
  C      -9.746225     -7.322687      9.932671
  C      -9.604469     -8.719723      9.861096
  C     -10.397528     -9.561144     10.640248
  C     -11.350012     -9.023498     11.508004
  C     -11.499401     -7.636747     11.592355
  C     -10.707058     -6.796499     10.813946
  C      -8.464954     -5.189520      9.577799
  C      -7.658493     -4.365430      8.793602
  C      -0.602970     -5.361356      6.897640
  C      -2.012715     -4.788180      6.748322
  C      -2.960247     -5.096052      7.939659
  C      -2.703166     -6.349961      8.796495
  C      -3.790290     -6.494978      9.831685
  C      -3.804775     -5.681726     10.974005
  C      -4.848313     -5.752083     11.892356
  C      -5.917480     -6.646002     11.707019
  C      -7.041481     -6.703331     12.665751
  C      -7.685224     -7.917375     12.961065
  C      -8.750131     -7.961955     13.858807
  C      -9.198688     -6.794076     14.479765
  C      -8.571459     -5.579217     14.194256
  C      -7.503943     -5.535329     13.297429
  C      -5.891051     -7.473703     10.571607
  C      -4.849878     -7.392616      9.649541
  H       0.268064     -3.094089      1.724166
  H      -0.100030     -1.534507      0.960160
  H      -0.592409     -3.035771      0.157186
  H      -1.663270     -1.803956      2.761007
  H      -3.870897     -1.899494      1.640674
  H      -3.116233     -2.467946      0.146060
  H      -1.887009     -0.344278     -0.110523
  H      -2.399326      0.193168      1.499415
  H      -4.707258      0.942873      1.913966
  H      -6.825596      1.798766      0.981459
  H      -6.836503      2.305122     -3.482074
  H      -8.977418      3.120446     -4.412364
  H     -11.069862      2.975843     -3.064243
  H     -10.992800      1.990108     -0.774877
  H      -8.857411      1.145599      0.145522
  H      -5.656492      0.418912     -2.928671
  H      -3.525933     -0.409085     -1.998773
  H      -7.548795     -2.671681      2.697392
  H      -6.121330     -1.621421      2.491056
  H      -7.411659     -1.172860      3.628631
  H      -5.460293     -2.018433      4.862932
  H      -7.756060     -4.043651      4.957271
  H      -7.771982     -2.461712      5.720817
  H      -5.979032     -3.050507      7.254120
  H      -5.530785     -4.453503      6.291961
  H      -7.426676     -6.316868      6.022870
  H      -8.860963     -7.770089      7.402595
  H      -8.846816     -9.150673      9.203468
  H     -10.264343    -10.642575     10.574829
  H     -11.971883     -9.680777     12.117730
  H     -12.239478     -7.206213     12.268868
  H     -10.844876     -5.715479     10.873264
  H      -8.723638     -4.881157     10.592005
  H      -7.312365     -3.410410      9.195436
  H       0.019399     -5.073932      6.038613
  H      -0.137938     -4.957023      7.807918
  H      -0.597155     -6.456292      6.982879
  H      -1.917009     -3.698014      6.696287
  H      -2.929070     -4.229610      8.619209
  H      -3.990741     -5.131209      7.556463
  H      -1.724126     -6.260133      9.293716
  H      -2.663934     -7.261097      8.181077
  H      -2.978646     -4.987534     11.150566
  H      -4.823710     -5.122871     12.784058
  H      -7.333012     -8.840315     12.496639
  H      -9.234766     -8.915957     14.072336
  H     -10.035843     -6.830504     15.178701
  H      -8.918968     -4.658778     14.666946
  H      -7.033930     -4.578056     13.064797
  H      -6.721465     -8.160318     10.398374
  H      -4.863601     -8.033397      8.763456
  N      -2.968000     -2.339705      4.870769
  H      -2.782491     -1.439528      5.322931
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311886256567
  N      -2.238917     -3.767054      2.448045
  C      -2.197277     -4.877683      1.495841
  C      -2.551541     -6.169436      2.204637
  N      -3.691214     -5.919934      3.116735
  C      -4.974432     -5.754149      2.395608
  C      -5.923347     -4.961328      3.271382
  N      -5.214628     -3.822688      3.864006
  Mo     -3.267886     -3.880293      4.122698
  N      -2.613485     -5.175798      5.444315
  C      -2.696022     -6.622425      5.224819
  C      -3.775192     -6.921288      4.203039
  H      -2.946386     -7.136635      6.164665
  H      -1.715351     -7.015842      4.903389
  H      -4.759806     -6.814903      4.677576
  H      -3.694108     -7.945937      3.802281
  H      -6.771451     -4.614510      2.661644
  H      -6.349466     -5.601128      4.064886
  H      -4.769125     -5.191232      1.475760
  H      -5.397268     -6.734260      2.116293
  H      -1.191564     -4.977568      1.058758
  H      -2.886456     -4.687206      0.652384
  H      -1.701788     -6.496847      2.818614
  H      -2.789589     -6.974801      1.489506
  C      -0.478799     -2.540643      1.135300
  C      -1.805494     -2.456082      1.890208
  C      -2.942200     -1.855380      1.046904
  C      -2.712102     -0.396749      0.619796
  C      -3.970791      0.187912      0.032584
  C      -4.921658      0.810892      0.853272
  C      -6.124096      1.284081      0.333240
  C      -6.423482      1.152538     -1.033998
  C      -7.702185      1.649943     -1.587356
  C      -7.767622      2.201886     -2.878654
  C      -8.974829      2.669984     -3.396503
  C     -10.144268      2.596118     -2.635628
  C     -10.094583      2.050200     -1.350876
  C      -8.887072      1.583252     -0.832930
  C      -5.464432      0.536471     -1.856678
  C      -4.262745      0.063777     -1.332147
  C      -6.827488     -2.021948      3.220618
  C      -6.113350     -2.742532      4.365659
  C      -7.098221     -3.285480      5.413444
  C      -6.392142     -3.871958      6.644134
  C      -7.266782     -4.747702      7.503707
  C      -7.709699     -5.992296      7.031737
  C      -8.519914     -6.813145      7.809700
  C      -8.919586     -6.422198      9.100322
  C      -9.763582     -7.305735      9.932466
  C      -9.625062     -8.703201      9.868435
  C     -10.421521     -9.539178     10.650325
  C     -11.375122     -8.995444     11.513510
  C     -11.521491     -7.608416     11.590167
  C     -10.725163     -6.773677     10.809270
  C      -8.475211     -5.177637      9.573410
  C      -7.663886     -4.358851      8.788933
  C      -0.592857     -5.362944      6.898011
  C      -2.001904     -4.788552      6.747751
  C      -2.948818     -5.092373      7.940324
  C      -2.696065     -6.349088      8.793972
  C      -3.784669     -6.496356      9.827198
  C      -3.798464     -5.689464     10.973707
  C      -4.844071     -5.761273     11.890027
  C      -5.916049     -6.650115     11.698225
  C      -7.041427     -6.708878     12.654925
  C      -7.688572     -7.922968     12.942406
  C      -8.755736     -7.970186     13.837154
  C      -9.203397     -6.804522     14.463239
  C      -8.572563     -5.589678     14.185727
  C      -7.502940     -5.543191     13.291777
  C      -5.890623     -7.471490     10.558504
  C      -4.847254     -7.389290      9.638804
  H       0.276712     -3.081026      1.723497
  H      -0.099701     -1.525859      0.955402
  H      -0.585081     -3.031350      0.156900
  H      -1.658751     -1.800257      2.760059
  H      -3.867164     -1.904127      1.643367
  H      -3.113220     -2.470663      0.147951
  H      -1.892936     -0.342023     -0.112727
  H      -2.402846      0.193302      1.498535
  H      -4.709062      0.941272      1.918134
  H      -6.831428      1.792407      0.990984
  H      -6.856510      2.290416     -3.473317
  H      -9.000549      3.104058     -4.397419
  H     -11.088369      2.962814     -3.041249
  H     -11.003676      1.981415     -0.750671
  H      -8.865206      1.137836      0.163384
  H      -5.672846      0.407783     -2.920242
  H      -3.538539     -0.415884     -1.995722
  H      -7.544572     -2.673134      2.701613
  H      -6.110215     -1.633766      2.484311
  H      -7.393657     -1.170556      3.624156
  H      -5.452000     -2.020703      4.863289
  H      -7.750085     -4.043837      4.951974
  H      -7.764369     -2.463090      5.717210
  H      -5.975308     -3.053973      7.252551
  H      -5.528138     -4.460056      6.292802
  H      -7.421358     -6.324826      6.029927
  H      -8.865574     -7.767566      7.408403
  H      -8.867184     -9.139114      9.214582
  H     -10.290883    -10.621058     10.590623
  H     -11.998617     -9.648375     12.126397
  H     -12.262228     -7.173040     12.262976
  H     -10.860018     -5.692277     10.863774
  H      -8.735665     -4.864503     10.585652
  H      -7.316323     -3.403710      9.189897
  H       0.030536     -5.075436      6.039722
  H      -0.127875     -4.960292      7.808769
  H      -0.588190     -6.457654      6.982640
  H      -1.904209     -3.698683      6.694357
  H      -2.912990     -4.226887      8.620757
  H      -3.980272     -5.121204      7.559067
  H      -1.716716     -6.265275      9.290866
  H      -2.660082     -7.258062      8.175145
  H      -2.970426     -4.999103     11.155842
  H      -4.818508     -5.136541     12.784761
  H      -7.338219     -8.843981     12.472846
  H      -9.243191     -8.924022     14.044112
  H     -10.042464     -6.842439     15.159785
  H      -8.918884     -4.671191     14.663278
  H      -7.031275     -4.585309     13.064190
  H      -6.722429     -8.153952     10.377780
  H      -4.862669     -8.024939      8.749306
  N      -2.958170     -2.340999      4.873420
  H      -2.773778     -1.441043      5.326043
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311937923383
  N      -2.232781     -3.764707      2.449519
  C      -2.184613     -4.873874      1.495526
  C      -2.533856     -6.168659      2.201814
  N      -3.675237     -5.926027      3.112921
  C      -4.957585     -5.761818      2.391168
  C      -5.909789     -4.973688      3.267954
  N      -5.205264     -3.836452      3.867334
  Mo     -3.257982     -3.887015      4.124833
  N      -2.597060     -5.185395      5.440806
  C      -2.679018     -6.631642      5.219526
  C      -3.757301     -6.929755      4.196703
  H      -2.930550     -7.146088      6.158976
  H      -1.698422     -7.025792      4.898844
  H      -4.743573     -6.827463      4.668757
  H      -3.672776     -7.953519      3.794043
  H      -6.756620     -4.628184      2.655603
  H      -6.337449     -5.616802      4.058129
  H      -4.752830     -5.194980      1.473572
  H      -5.378147     -6.741714      2.107372
  H      -1.176814     -4.968634      1.061761
  H      -2.872465     -4.685122      0.650809
  H      -1.683043     -6.493968      2.815313
  H      -2.767953     -6.973420      1.484605
  C      -0.478412     -2.527750      1.139274
  C      -1.805495     -2.450768      1.893521
  C      -2.945332     -1.853011      1.052495
  C      -2.723323     -0.391111      0.632351
  C      -3.983555      0.191256      0.046579
  C      -4.935623      0.812633      0.866988
  C      -6.138154      1.284625      0.346725
  C      -6.436612      1.154204     -1.020867
  C      -7.715223      1.652123     -1.573678
  C      -7.779332      2.208331     -2.863301
  C      -8.985936      2.678046     -3.380857
  C     -10.156062      2.601331     -2.621313
  C     -10.107947      2.050736     -1.338466
  C      -8.901039      1.582242     -0.820805
  C      -5.476365      0.539995     -1.843474
  C      -4.274798      0.067999     -1.318473
  C      -6.824498     -2.041196      3.222832
  C      -6.108272     -2.760914      4.367919
  C      -7.095520     -3.306969      5.412476
  C      -6.391752     -3.897370      6.642862
  C      -7.271079     -4.766840      7.502778
  C      -7.706655     -6.017843      7.040374
  C      -8.523153     -6.831850      7.818805
  C      -8.937264     -6.428687      9.101024
  C      -9.786868     -7.304365      9.935355
  C      -9.647389     -8.702395      9.885646
  C     -10.447067     -9.531589     10.671243
  C     -11.406226     -8.980550     11.524132
  C     -11.553720     -7.593461     11.586396
  C     -10.753065     -6.765325     10.802039
  C      -8.499966     -5.177413      9.564278
  C      -7.683263     -4.364937      8.778982
  C      -0.572691     -5.381846      6.889739
  C      -1.978639     -4.799338      6.741428
  C      -2.922305     -5.091919      7.938944
  C      -2.679753     -6.351248      8.790914
  C      -3.770679     -6.493638      9.822382
  C      -3.782186     -5.690012     10.970816
  C      -4.832391     -5.755960     11.883304
  C      -5.910584     -6.635510     11.685252
  C      -7.039852     -6.687185     12.637577
  C      -7.690919     -7.899088     12.924801
  C      -8.760961     -7.942731     13.816208
  C      -9.208101     -6.774718     14.438325
  C      -8.573866     -5.561783     14.160228
  C      -7.500991     -5.519007     13.270201
  C      -5.887418     -7.453881     10.544142
  C      -4.839728     -7.377686      9.628694
  H       0.280028     -3.062043      1.728831
  H      -0.105362     -1.510882      0.958717
  H      -0.579826     -3.019273      0.161038
  H      -1.661419     -1.796129      2.764770
  H      -3.870067     -1.909495      1.648804
  H      -3.112893     -2.465694      0.151310
  H      -1.903110     -0.327583     -0.098295
  H      -2.418877      0.195508      1.515065
  H      -4.723447      0.943181      1.931871
  H      -6.846539      1.791776      1.004219
  H      -6.867437      2.298820     -3.456527
  H      -9.010767      3.115396     -4.380370
  H     -11.099811      2.969487     -3.026489
  H     -11.017783      1.979636     -0.739658
  H      -8.879846      1.132787      0.173756
  H      -5.684281      0.412274     -2.907227
  H      -3.549696     -0.410362     -1.981971
  H      -7.548611     -2.690774      2.711063
  H      -6.108660     -1.660894      2.481067
  H      -7.384183     -1.185161      3.625221
  H      -5.452139     -2.035520      4.867427
  H      -7.748810     -4.061035      4.945858
  H      -7.760374     -2.484230      5.718500
  H      -5.972852     -3.079755      7.250267
  H      -5.530174     -4.488972      6.291485
  H      -7.405161     -6.362057      6.046496
  H      -8.861157     -7.791341      7.422968
  H      -8.886559     -9.144010      9.239429
  H     -10.315771    -10.613882     10.622621
  H     -12.031409     -9.628171     12.140667
  H     -12.299415     -7.152419     12.249922
  H     -10.888864     -5.683651     10.846445
  H      -8.769565     -4.853754     10.570773
  H      -7.342322     -3.405134      9.175736
  H       0.050873     -5.099866      6.029813
  H      -0.103059     -4.980916      7.798670
  H      -0.574798     -6.476197      6.977062
  H      -1.873343     -3.710314      6.684717
  H      -2.874752     -4.225858      8.617921
  H      -3.956018     -5.109063      7.563418
  H      -1.699037     -6.279993      9.286078
  H      -2.653862     -7.258936      8.169498
  H      -2.949838     -5.006500     11.158357
  H      -4.805435     -5.132760     12.778883
  H      -7.342255     -8.820819     12.456263
  H      -9.251283     -8.894770     14.023504
  H     -10.049236     -6.808843     15.132521
  H      -8.919974     -4.641920     14.635327
  H      -7.026774     -4.562320     13.041508
  H      -6.722127     -8.129970     10.355002
  H      -4.858761     -8.010656      8.737632
  N      -2.951894     -2.350044      4.881308
  H      -2.771571     -1.450800      5.336726
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.311969075805
  N      -2.226310     -3.759470      2.451367
  C      -2.171497     -4.866139      1.494625
  C      -2.515183     -6.164548      2.197378
  N      -3.657905     -5.929760      3.108675
  C      -4.940503     -5.767636      2.387171
  C      -5.896243     -4.986207      3.266335
  N      -5.196134     -3.849565      3.871740
  Mo     -3.248328     -3.892411      4.127364
  N      -2.579643     -5.193084      5.437515
  C      -2.659504     -6.638948      5.213379
  C      -3.736709     -6.937054      4.189354
  H      -2.911292     -7.155283      6.151813
  H      -1.678397     -7.031774      4.892798
  H      -4.724032     -6.839969      4.660193
  H      -3.648079     -7.959346      3.783687
  H      -6.743094     -4.641436      2.653421
  H      -6.323468     -5.633520      4.053387
  H      -4.737298     -5.195931      1.472272
  H      -5.357666     -6.747582      2.098744
  H      -1.162401     -4.954796      1.062685
  H      -2.858909     -4.678590      0.649391
  H      -1.663121     -6.487979      2.810068
  H      -2.745504     -6.968222      1.477685
  C      -0.477308     -2.510483      1.145686
  C      -1.805237     -2.441999      1.898875
  C      -2.947590     -1.847313      1.059198
  C      -2.733286     -0.382245      0.646379
  C      -3.994906      0.196701      0.060363
  C      -4.950094      0.814409      0.879875
  C      -6.152900      1.283968      0.358118
  C      -6.448624      1.154852     -1.010246
  C      -7.727316      1.651068     -1.564227
  C      -7.789811      2.210933     -2.852446
  C      -8.996231      2.679591     -3.371414
  C     -10.167720      2.597958     -2.614641
  C     -10.121287      2.043505     -1.333271
  C      -8.914568      1.576137     -0.814202
  C      -5.485447      0.544082     -1.831961
  C      -4.283696      0.074478     -1.305389
  C      -6.818316     -2.056875      3.226572
  C      -6.103271     -2.778336      4.371631
  C      -7.093841     -3.329153      5.410752
  C      -6.393745     -3.925100      6.640368
  C      -7.280301     -4.786352      7.500087
  C      -7.713037     -6.041126      7.045604
  C      -8.536555     -6.847442      7.824781
  C      -8.960946     -6.432834      9.099924
  C      -9.815576     -7.300859      9.937119
  C      -9.677571     -8.699653      9.899010
  C     -10.481059     -9.521603     10.687950
  C     -11.443112     -8.962671     11.532923
  C     -11.589487     -7.575083     11.583360
  C     -10.784565     -6.753983     10.795458
  C      -8.527182     -5.177055      9.554593
  C      -7.703969     -4.372101      8.768470
  C      -0.553075     -5.396453      6.883450
  C      -1.956499     -4.807667      6.736024
  C      -2.898279     -5.092733      7.936598
  C      -2.668023     -6.358358      8.782615
  C      -3.759612     -6.495232      9.814185
  C      -3.762638     -5.698941     10.967686
  C      -4.814636     -5.758515     11.879049
  C      -5.902349     -6.624782     11.674931
  C      -7.032683     -6.670010     12.626573
  C      -7.693085     -7.877922     12.908847
  C      -8.763486     -7.917025     13.800141
  C      -9.201870     -6.747816     14.426036
  C      -8.558635     -5.538590     14.152326
  C      -7.484924     -5.500549     13.263109
  C      -5.887595     -7.436117     10.529002
  C      -4.838527     -7.365835      9.614652
  H       0.283636     -3.040321      1.735915
  H      -0.109941     -1.491336      0.966243
  H      -0.574078     -3.001571      0.166857
  H      -1.664716     -1.789022      2.772016
  H      -3.872436     -1.911661      1.654615
  H      -3.110961     -2.457182      0.155356
  H      -1.911518     -0.310081     -0.081747
  H      -2.434517      0.201477      1.533005
  H      -4.740177      0.944215      1.945272
  H      -6.863877      1.788326      1.014938
  H      -6.876753      2.304964     -3.443254
  H      -9.019929      3.119792     -4.369764
  H     -11.111363      2.965326     -3.020795
  H     -11.032284      1.968496     -0.736831
  H      -8.894306      1.123584      0.179060
  H      -5.691266      0.417579     -2.896286
  H      -3.556143     -0.401071     -1.968250
  H      -7.545601     -2.704092      2.716274
  H      -6.101706     -1.679997      2.483912
  H      -7.374527     -1.198747      3.629164
  H      -5.451724     -2.051838      4.875562
  H      -7.746278     -4.080222      4.938047
  H      -7.758825     -2.507262      5.718680
  H      -5.969089     -3.109755      7.246932
  H      -5.536980     -4.522376      6.287530
  H      -7.402318     -6.395086      6.057976
  H      -8.871106     -7.810234      7.434119
  H      -8.914872     -9.147300      9.258973
  H     -10.350685    -10.604418     10.648755
  H     -12.071230     -9.604789     12.152214
  H     -12.338221     -7.128086     12.239698
  H     -10.919637     -5.671824     10.831193
  H      -8.804741     -4.843129     10.555545
  H      -7.366866     -3.408837      9.160100
  H       0.071381     -5.118583      6.022843
  H      -0.080987     -4.996742      7.791672
  H      -0.560529     -6.490701      6.972446
  H      -1.846152     -3.719179      6.677085
  H      -2.836572     -4.229148      8.617884
  H      -3.933927     -5.094813      7.565692
  H      -1.685636     -6.301123      9.276153
  H      -2.653545     -7.263202      8.156535
  H      -2.922998     -5.025826     11.160079
  H      -4.781646     -5.140722     12.778156
  H      -7.351601     -8.799975     12.436020
  H      -9.261143     -8.865938     14.004114
  H     -10.043225     -6.777751     15.120121
  H      -8.898608     -4.617974     14.630209
  H      -7.003189     -4.546838     13.037896
  H      -6.728500     -8.102682     10.333758
  H      -4.865166     -7.992942      8.719644
  N      -2.947459     -2.356581      4.888254
  H      -2.771242     -1.457423      5.345534
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312010818745
  N      -2.223208     -3.751624      2.455426
  C      -2.159759     -4.854137      1.494204
  C      -2.493012     -6.158163      2.191858
  N      -3.637363     -5.936419      3.104367
  C      -4.921309     -5.779434      2.383909
  C      -5.882129     -5.007413      3.266012
  N      -5.188601     -3.869695      3.877198
  Mo     -3.240473     -3.900498      4.132558
  N      -2.558640     -5.203650      5.434211
  C      -2.633013     -6.649014      5.205560
  C      -3.708952     -6.949056      4.180672
  H      -2.883069     -7.169241      6.142278
  H      -1.650594     -7.037520      4.883935
  H      -4.697196     -6.861177      4.651249
  H      -3.613042     -7.968878      3.770330
  H      -6.730115     -4.664523      2.653316
  H      -6.307010     -5.659836      4.050165
  H      -4.721648     -5.202003      1.471884
  H      -5.332677     -6.760342      2.090797
  H      -1.150069     -4.932734      1.062053
  H      -2.848916     -4.668518      0.650021
  H      -1.638320     -6.477547      2.803000
  H      -2.717107     -6.960508      1.468670
  C      -0.479930     -2.486050      1.158865
  C      -1.810100     -2.429126      1.908860
  C      -2.954181     -1.837904      1.069097
  C      -2.749123     -0.367933      0.669261
  C      -4.010714      0.207374      0.079610
  C      -4.972732      0.818518      0.896052
  C      -6.174279      1.285887      0.369212
  C      -6.461685      1.161321     -1.001417
  C      -7.738619      1.656370     -1.560383
  C      -7.794342      2.225739     -2.844923
  C      -8.998892      2.694014     -3.368799
  C     -10.175050      2.602065     -2.620647
  C     -10.135353      2.037809     -1.343077
  C      -8.930504      1.571079     -0.819020
  C      -5.491965      0.556730     -1.820018
  C      -4.291699      0.089186     -1.288264
  C      -6.816625     -2.081839      3.232585
  C      -6.101599     -2.804931      4.376918
  C      -7.094494     -3.363309      5.409948
  C      -6.397545     -3.968860      6.636099
  C      -7.293405     -4.818663      7.496349
  C      -7.727184     -6.076099      7.051141
  C      -8.559074     -6.872039      7.832568
  C      -8.990722     -6.444021      9.100755
  C      -9.851123     -7.301144      9.943442
  C      -9.718421     -8.701129      9.918627
  C     -10.526847     -9.512296     10.713251
  C     -11.488763     -8.941400     11.550903
  C     -11.630148     -7.552786     11.587915
  C     -10.819873     -6.742262     10.794131
  C      -8.556742     -5.184716      9.545214
  C      -7.725966     -4.389908      8.756704
  C      -0.526948     -5.414215      6.873309
  C      -1.927325     -4.817525      6.728644
  C      -2.864439     -5.092144      7.935122
  C      -2.652849     -6.368446      8.770241
  C      -3.744355     -6.497630      9.803013
  C      -3.736223     -5.710075     10.962577
  C      -4.789669     -5.761385     11.873123
  C      -5.889172     -6.611201     11.662439
  C      -7.021286     -6.646510     12.612871
  C      -7.692848     -7.848789     12.892554
  C      -8.763948     -7.879766     13.783515
  C      -9.191468     -6.707415     14.410464
  C      -8.537488     -5.503437     14.138578
  C      -7.462741     -5.473764     13.250308
  C      -5.884746     -7.415226     10.511566
  C      -4.834827     -7.352252      9.597688
  H       0.283234     -3.011009      1.750565
  H      -0.119444     -1.463937      0.982236
  H      -0.569525     -2.975802      0.178742
  H      -1.675584     -1.778769      2.784925
  H      -3.880506     -1.913775      1.660926
  H      -3.109540     -2.442281      0.160141
  H      -1.922992     -0.282932     -0.052602
  H      -2.460881      0.210457      1.562956
  H      -4.769532      0.945018      1.963178
  H      -6.890988      1.785103      1.023753
  H      -6.877514      2.327327     -3.428508
  H      -9.017536      3.141821     -4.364012
  H     -11.117234      2.969092     -3.030546
  H     -11.050122      1.954573     -0.753674
  H      -8.914883      1.111047      0.171047
  H      -5.691450      0.434160     -2.886075
  H      -3.558609     -0.381281     -1.948744
  H      -7.547157     -2.726593      2.723783
  H      -6.099641     -1.707898      2.488921
  H      -7.369080     -1.221936      3.636546
  H      -5.456003     -2.076788      4.886103
  H      -7.746387     -4.110361      4.929951
  H      -7.759078     -2.542907      5.722438
  H      -5.961218     -3.158716      7.241511
  H      -5.549322     -4.575424      6.278642
  H      -7.409809     -6.440538      6.069421
  H      -8.893245     -7.837286      7.447925
  H      -8.955526     -9.157610      9.284711
  H     -10.400382    -10.595978     10.685080
  H     -12.121168     -9.575448     12.174170
  H     -12.379556     -7.096779     12.237588
  H     -10.951695     -5.659316     10.819729
  H      -8.840466     -4.838972     10.540368
  H      -7.389849     -3.423832      9.141626
  H       0.097191     -5.143264      6.010327
  H      -0.050542     -5.014043      7.779208
  H      -0.541006     -6.508205      6.966384
  H      -1.811105     -3.729771      6.665668
  H      -2.778330     -4.233950      8.620979
  H      -3.903139     -5.069719      7.573037
  H      -1.668088     -6.332085      9.261275
  H      -2.655474     -7.268127      8.136568
  H      -2.887750     -5.049564     11.159908
  H      -4.749215     -5.149905     12.776324
  H      -7.359283     -8.772565     12.417777
  H      -9.270547     -8.824255     13.986240
  H     -10.033028     -6.730422     15.104563
  H      -8.870246     -4.580430     14.616743
  H      -6.971234     -4.524711     13.027126
  H      -6.733193     -8.070594     10.310472
  H      -4.870965     -7.972699      8.698254
  N      -2.948778     -2.365286      4.898439
  H      -2.779785     -1.465792      5.357932
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312071860298
  N      -2.211693     -3.739887      2.458470
  C      -2.135581     -4.835248      1.489908
  C      -2.451889     -6.147965      2.179194
  N      -3.597004     -5.946404      3.095531
  C      -4.884121     -5.797235      2.378530
  C      -5.851610     -5.042243      3.267805
  N      -5.167994     -3.903496      3.888909
  Mo     -3.218809     -3.914632      4.139099
  N      -2.515672     -5.221443      5.426539
  C      -2.580005     -6.665717      5.188554
  C      -3.655733     -6.968225      4.164135
  H      -2.823994     -7.194506      6.121836
  H      -1.595493     -7.044759      4.862168
  H      -4.643942     -6.894523      4.637126
  H      -3.549819     -7.983590      3.745239
  H      -6.702452     -4.700400      2.658267
  H      -6.271327     -5.704509      4.046532
  H      -4.691837     -5.209935      1.471296
  H      -5.285711     -6.779839      2.077962
  H      -1.125865     -4.897998      1.055694
  H      -2.828388     -4.652253      0.648119
  H      -1.592450     -6.461323      2.786863
  H      -2.667610     -6.947928      1.450797
  C      -0.480716     -2.446902      1.173387
  C      -1.812817     -2.409274      1.921227
  C      -2.961542     -1.824547      1.083268
  C      -2.771353     -0.348385      0.699091
  C      -4.035678      0.220500      0.108926
  C      -5.002722      0.824516      0.924669
  C      -6.205175      1.287911      0.395908
  C      -6.488113      1.166455     -0.975918
  C      -7.765201      1.658849     -1.536887
  C      -7.818133      2.236726     -2.817875
  C      -9.022630      2.703445     -3.343526
  C     -10.201299      2.600989     -2.600677
  C     -10.164290      2.027936     -1.326721
  C      -8.959492      1.563021     -0.800778
  C      -5.513755      0.568264     -1.793771
  C      -4.312825      0.104649     -1.260069
  C      -6.802509     -2.120607      3.247306
  C      -6.090856     -2.849280      4.390455
  C      -7.088348     -3.422212      5.410878
  C      -6.397328     -4.043650      6.631834
  C      -7.309244     -4.874343      7.492775
  C      -7.743412     -6.136616      7.062603
  C      -8.590807     -6.914769      7.845900
  C      -9.037446     -6.462671      9.100432
  C      -9.910296     -7.301249      9.949208
  C      -9.783453     -8.702281      9.950644
  C     -10.602468     -9.495225     10.752464
  C     -11.568803     -8.904710     11.571424
  C     -11.704660     -7.514838     11.582128
  C     -10.883894     -6.722418     10.780678
  C      -8.604510     -5.197356      9.528539
  C      -7.758811     -4.420364      8.738224
  C      -0.480075     -5.445762      6.860395
  C      -1.874348     -4.834906      6.716307
  C      -2.807590     -5.090914      7.929508
  C      -2.631902     -6.383723      8.748227
  C      -3.726166     -6.497569      9.780053
  C      -3.702116     -5.721844     10.947573
  C      -4.758225     -5.758391     11.855805
  C      -5.875907     -6.581948     11.635222
  C      -7.011542     -6.600067     12.582594
  C      -7.704587     -7.791254     12.856785
  C      -8.779140     -7.805758     13.744319
  C      -9.187988     -6.627372     14.371985
  C      -8.512552     -5.434047     14.105254
  C      -7.434023     -5.421124     13.221027
  C      -5.886780     -7.375867     10.477421
  C      -4.834498     -7.326569      9.565397
  H       0.286946     -2.966501      1.764050
  H      -0.130994     -1.420006      1.002875
  H      -0.562326     -2.932346      0.190431
  H      -1.686869     -1.763265      2.801727
  H      -3.888280     -1.916508      1.672125
  H      -3.107559     -2.422171      0.168276
  H      -1.942529     -0.246459     -0.017556
  H      -2.493884      0.223859      1.600228
  H      -4.803338      0.948800      1.992814
  H      -6.926143      1.781781      1.049852
  H      -6.899249      2.346128     -3.396817
  H      -9.039324      3.158269     -4.335711
  H     -11.143393      2.966752     -3.011936
  H     -11.081077      1.936349     -0.741686
  H      -8.945400      1.096624      0.186455
  H      -5.709923      0.448526     -2.860823
  H      -3.575591     -0.360322     -1.919920
  H      -7.531888     -2.762133      2.732795
  H      -6.082557     -1.743631      2.508097
  H      -7.355176     -1.262438      3.654806
  H      -5.454134     -2.121470      4.911065
  H      -7.736521     -4.164620      4.918474
  H      -7.755001     -2.606237      5.730329
  H      -5.941375     -3.243107      7.235774
  H      -5.563947     -4.666278      6.267046
  H      -7.412927     -6.518768      6.091893
  H      -8.923809     -7.885030      7.472803
  H      -9.015953     -9.172974      9.332510
  H     -10.480320    -10.579824     10.745576
  H     -12.210186     -9.524902     12.199567
  H     -12.458094     -7.043988     12.216594
  H     -11.012194     -5.638646     10.785639
  H      -8.900972     -4.832031     10.512904
  H      -7.424256     -3.448979      9.110578
  H       0.145471     -5.188069      5.994420
  H       0.001837     -5.043814      7.762773
  H      -0.505980     -6.538924      6.961569
  H      -1.747443     -3.748640      6.646916
  H      -2.681740     -4.243595      8.623092
  H      -3.848457     -5.026809      7.578614
  H      -1.645966     -6.380823      9.238758
  H      -2.660134     -7.274994      8.103577
  H      -2.839599     -5.082075     11.152454
  H      -4.706713     -5.156509     12.765018
  H      -7.384800     -8.719167     12.380420
  H      -9.303219     -8.741529     13.943109
  H     -10.032107     -6.637149     15.063359
  H      -8.831810     -4.506276     14.583490
  H      -6.924017     -4.481066     13.002313
  H      -6.748318     -8.011955     10.269149
  H      -4.883383     -7.937711      8.660039
  N      -2.942578     -2.380303      4.912748
  H      -2.785243     -1.480425      5.375844
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312155245775
  N      -2.205367     -3.725994      2.464602
  C      -2.117549     -4.813519      1.488175
  C      -2.416204     -6.134986      2.168311
  N      -3.561413     -5.954556      3.089057
  C      -4.852436     -5.813606      2.376458
  C      -5.825113     -5.075019      3.273398
  N      -5.150195     -3.934875      3.901961
  Mo     -3.200961     -3.927667      4.149335
  N      -2.476561     -5.238662      5.421684
  C      -2.529085     -6.681330      5.171999
  C      -3.605854     -6.986220      4.149306
  H      -2.764230     -7.220926      6.101008
  H      -1.542401     -7.048290      4.838407
  H      -4.593030     -6.927721      4.626916
  H      -3.490073     -7.996505      3.720837
  H      -6.679943     -4.733877      2.668932
  H      -6.238002     -5.746105      4.048151
  H      -4.668750     -5.217732      1.473148
  H      -5.244373     -6.798174      2.070144
  H      -1.108792     -4.860144      1.050336
  H      -2.815101     -4.632561      0.649765
  H      -1.551763     -6.442002      2.772240
  H      -2.623263     -6.932228      1.434400
  C      -0.485559     -2.405420      1.193559
  C      -1.820600     -2.387374      1.937133
  C      -2.972416     -1.809574      1.098499
  C      -2.797245     -0.326860      0.732115
  C      -4.062626      0.235324      0.137419
  C      -5.038506      0.829152      0.950109
  C      -6.240509      1.288148      0.415816
  C      -6.513248      1.172766     -0.958536
  C      -7.788947      1.661921     -1.525695
  C      -7.834476      2.253680     -2.800803
  C      -9.037645      2.717982     -3.331959
  C     -10.222001      2.598537     -2.600688
  C     -10.192180      2.011244     -1.332748
  C      -8.988693      1.549206     -0.801030
  C      -5.530308      0.584381     -1.773323
  C      -4.330266      0.124772     -1.234043
  C      -6.792729     -2.155198      3.271096
  C      -6.080432     -2.891013      4.409215
  C      -7.077696     -3.479066      5.420723
  C      -6.388889     -4.125099      6.629240
  C      -7.316473     -4.936711      7.490983
  C      -7.765786     -6.195727      7.067784
  C      -8.628067     -6.956276      7.853076
  C      -9.074826     -6.487307      9.101430
  C      -9.962118     -7.305576      9.955718
  C      -9.853989     -8.708369      9.973805
  C     -10.685672     -9.480533     10.783005
  C     -11.645182     -8.866866     11.592917
  C     -11.762533     -7.474763     11.586948
  C     -10.929630     -6.703206     10.777763
  C      -8.627314     -5.224379      9.521476
  C      -7.766290     -4.465813      8.729794
  C      -0.435210     -5.475873      6.847770
  C      -1.823130     -4.850335      6.705507
  C      -2.749099     -5.085076      7.928056
  C      -2.618731     -6.399124      8.722013
  C      -3.714095     -6.497073      9.754284
  C      -3.672967     -5.734114     10.930126
  C      -4.729556     -5.757409     11.837947
  C      -5.864597     -6.555144     11.609052
  C      -7.002734     -6.556193     12.554039
  C      -7.717621     -7.735687     12.823279
  C      -8.795450     -7.732590     13.707082
  C      -9.184790     -6.547958     14.335006
  C      -8.487324     -5.365929     14.073203
  C      -7.405378     -5.370804     13.193054
  C      -5.891585     -7.338182     10.444072
  C      -4.839054     -7.301055      9.532013
  H       0.285570     -2.920318      1.783937
  H      -0.146281     -1.373816      1.030098
  H      -0.558222     -2.886152      0.207574
  H      -1.705079     -1.745588      2.821979
  H      -3.900824     -1.918915      1.681595
  H      -3.106055     -2.399160      0.176400
  H      -1.963602     -0.206654      0.023844
  H      -2.533987      0.238484      1.641955
  H      -4.847270      0.948979      2.020351
  H      -6.969018      1.774073      1.067426
  H      -6.911129      2.375733     -3.370081
  H      -9.048888      3.184241     -4.319091
  H     -11.162983      2.962215     -3.016393
  H     -11.113444      1.906113     -0.757069
  H      -8.979509      1.072273      0.181364
  H      -5.718911      0.469898     -2.842395
  H      -3.585709     -0.332250     -1.891336
  H      -7.523593     -2.792259      2.753245
  H      -6.072486     -1.775211      2.533767
  H      -7.342630     -1.298397      3.685360
  H      -5.449342     -2.165042      4.939011
  H      -7.727248     -4.213339      4.917885
  H      -7.742084     -2.666933      5.753801
  H      -5.904548     -3.341550      7.233595
  H      -5.576859     -4.767281      6.249948
  H      -7.434967     -6.588487      6.101359
  H      -8.971312     -7.925214      7.485819
  H      -9.090064     -9.196085      9.364055
  H     -10.578195    -10.566862     10.789541
  H     -12.297289     -9.471239     12.225709
  H     -12.510436     -6.986055     12.214624
  H     -11.044392     -5.617795     10.769789
  H      -8.923952     -4.847213     10.501280
  H      -7.419720     -3.496180      9.094873
  H       0.190339     -5.233451      5.977349
  H       0.053663     -5.070354      7.745075
  H      -0.472970     -6.567862      6.959111
  H      -1.685549     -3.765765      6.628218
  H      -2.571031     -4.256159      8.632651
  H      -3.791071     -4.967216      7.594089
  H      -1.632166     -6.438853      9.210504
  H      -2.678901     -7.277076      8.061751
  H      -2.797063     -5.114726     11.141138
  H      -4.666380     -5.166018     12.753463
  H      -7.412005     -8.668156     12.346035
  H      -9.337555     -8.659075     13.901932
  H     -10.031391     -6.544057     15.023388
  H      -8.792270     -4.433095     14.550997
  H      -6.876663     -4.440324     12.978280
  H      -6.766400     -7.953874     10.229829
  H      -4.901118     -7.901874      8.620369
  N      -2.939517     -2.394255      4.930476
  H      -2.794330     -1.493559      5.396344
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312207368200
  N      -2.169981     -3.713476      2.458366
  C      -2.068365     -4.795148      1.476904
  C      -2.355282     -6.122919      2.149760
  N      -3.503672     -5.958837      3.069454
  C      -4.795308     -5.826989      2.356162
  C      -5.776156     -5.103071      3.256184
  N      -5.112293     -3.960681      3.892146
  Mo     -3.163787     -3.934781      4.141706
  N      -2.427888     -5.246192      5.407495
  C      -2.466141     -6.687626      5.149125
  C      -3.539060     -6.996818      4.123779
  H      -2.696984     -7.235432      6.074253
  H      -1.475639     -7.043046      4.814281
  H      -4.527239     -6.950912      4.600672
  H      -3.412814     -8.003413      3.689645
  H      -6.633162     -4.765728      2.652731
  H      -6.184003     -5.781998      4.026821
  H      -4.616860     -5.224386      1.456316
  H      -5.176852     -6.813843      2.044217
  H      -1.057939     -4.829364      1.041746
  H      -2.765286     -4.616880      0.637413
  H      -1.489003     -6.424117      2.753937
  H      -2.552588     -6.918608      1.411466
  C      -0.463287     -2.365655      1.197204
  C      -1.799794     -2.367944      1.938236
  C      -2.957365     -1.798627      1.101848
  C      -2.805946     -0.308541      0.757245
  C      -4.081290      0.241510      0.173088
  C      -5.066504      0.802253      0.997538
  C      -6.277484      1.248941      0.472792
  C      -6.550345      1.152047     -0.902992
  C      -7.835887      1.626690     -1.460138
  C      -7.894220      2.238731     -2.725019
  C      -9.106785      2.688383     -3.247376
  C     -10.287748      2.533736     -2.517261
  C     -10.245151      1.926053     -1.259406
  C      -9.032332      1.478543     -0.736475
  C      -5.558620      0.594971     -1.729127
  C      -4.349509      0.148259     -1.199517
  C      -6.774767     -2.194772      3.276619
  C      -6.052049     -2.930402      4.408470
  C      -7.042544     -3.531652      5.419308
  C      -6.352591     -4.189223      6.621723
  C      -7.293416     -4.969268      7.497999
  C      -7.762289     -6.228807      7.098372
  C      -8.642985     -6.957188      7.893806
  C      -9.091541     -6.452453      9.127443
  C     -10.001899     -7.234097      9.991930
  C      -9.916792     -8.637519     10.048049
  C     -10.769870     -9.374842     10.867428
  C     -11.728667     -8.724856     11.649210
  C     -11.824015     -7.331666     11.604484
  C     -10.969381     -6.594939     10.785524
  C      -8.624441     -5.188710      9.523757
  C      -7.743295     -4.463472      8.723244
  C      -0.394305     -5.483894      6.847142
  C      -1.780424     -4.856931      6.694031
  C      -2.712787     -5.086434      7.911812
  C      -2.610361     -6.411203      8.691528
  C      -3.716949     -6.505778      9.712032
  C      -3.683040     -5.748947     10.892078
  C      -4.749212     -5.769954     11.788704
  C      -5.886868     -6.559348     11.544056
  C      -7.034293     -6.558459     12.477809
  C      -7.757968     -7.735243     12.734889
  C      -8.844005     -7.730199     13.608729
  C      -9.232698     -6.546232     14.238349
  C      -8.526527     -5.366770     13.988459
  C      -7.436303     -5.373612     13.118461
  C      -5.907176     -7.335774     10.374563
  C      -4.844948     -7.300888      9.473800
  H       0.312773     -2.874408      1.786404
  H      -0.136008     -1.329231      1.039818
  H      -0.528109     -2.841977      0.208573
  H      -1.693766     -1.730013      2.826994
  H      -3.885522     -1.930347      1.680662
  H      -3.078864     -2.378349      0.171960
  H      -1.974629     -0.163303      0.050903
  H      -2.551909      0.246527      1.675956
  H      -4.875992      0.905207      2.069426
  H      -7.014026      1.709614      1.133649
  H      -6.973981      2.387668     -3.292927
  H      -9.128262      3.170607     -4.226549
  H     -11.236078      2.885891     -2.926145
  H     -11.163596      1.793324     -0.684933
  H      -9.012628      0.985447      0.237674
  H      -5.747429      0.494854     -2.799601
  H      -3.598088     -0.284601     -1.865305
  H      -7.505370     -2.833985      2.761088
  H      -6.060765     -1.808969      2.536295
  H      -7.326449     -1.342040      3.696862
  H      -5.426875     -2.201504      4.941160
  H      -7.694398     -4.261624      4.912993
  H      -7.705852     -2.722718      5.762318
  H      -5.842123     -3.414454      7.216028
  H      -5.562428     -4.856147      6.237787
  H      -7.432146     -6.647326      6.142584
  H      -9.000549     -7.927680      7.544659
  H      -9.153855     -9.153102      9.460456
  H     -10.680032    -10.462278     10.903849
  H     -12.397919     -9.302030     12.289479
  H     -12.572007     -6.814863     12.208909
  H     -11.067448     -5.508460     10.747127
  H      -8.922087     -4.784969     10.492611
  H      -7.383638     -3.491233      9.068738
  H       0.238357     -5.244626      5.980918
  H       0.088063     -5.076548      7.747191
  H      -0.434304     -6.575557      6.961065
  H      -1.641252     -3.772552      6.615886
  H      -2.517537     -4.268807      8.625014
  H      -3.751255     -4.944216      7.577027
  H      -1.629135     -6.471586      9.188447
  H      -2.677650     -7.280705      8.020980
  H      -2.805367     -5.136428     11.115406
  H      -4.691969     -5.183899     12.708040
  H      -7.452796     -8.667090     12.256123
  H      -9.393134     -8.654438     13.794176
  H     -10.085688     -6.540824     14.918832
  H      -8.830978     -4.434441     14.467518
  H      -6.900232     -4.445276     12.912875
  H      -6.783888     -7.944040     10.147311
  H      -4.901523     -7.896536      8.558424
  N      -2.918847     -2.401955      4.929510
  H      -2.785299     -1.500549      5.397411
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312269598360
  N      -2.141071     -3.727810      2.431819
  C      -2.036239     -4.812472      1.454850
  C      -2.330476     -6.136837      2.130563
  N      -3.483706     -5.966768      3.042998
  C      -4.771592     -5.840273      2.321768
  C      -5.756849     -5.115733      3.215661
  N      -5.096699     -3.969839      3.848337
  Mo     -3.150462     -3.939522      4.108283
  N      -2.428022     -5.243634      5.388110
  C      -2.455920     -6.685512      5.130509
  C      -3.523916     -7.000255      4.101688
  H      -2.684338     -7.235760      6.054415
  H      -1.461666     -7.032728      4.797522
  H      -4.512977     -6.951842      4.577236
  H      -3.396722     -8.008560      3.672303
  H      -6.614101     -4.781309      2.611794
  H      -6.162892     -5.794034      3.987850
  H      -4.590700     -5.242724      1.418996
  H      -5.148405     -6.830485      2.014045
  H      -1.023130     -4.851604      1.025442
  H      -2.726948     -4.635099      0.609864
  H      -1.468594     -6.436328      2.741799
  H      -2.523892     -6.935682      1.394741
  C      -0.426545     -2.386875      1.171054
  C      -1.763599     -2.384351      1.911570
  C      -2.918119     -1.807896      1.075869
  C      -2.766891     -0.315809      0.743577
  C      -4.052714      0.237782      0.187497
  C      -5.030134      0.765147      1.041832
  C      -6.254648      1.210662      0.547812
  C      -6.549657      1.140942     -0.824997
  C      -7.850813      1.608204     -1.351571
  C      -7.939965      2.235821     -2.606282
  C      -9.167920      2.674378     -3.101051
  C     -10.333949      2.494017     -2.352801
  C     -10.260575      1.871646     -1.104407
  C      -9.032418      1.434342     -0.609301
  C      -5.565730      0.614487     -1.680216
  C      -4.342250      0.171158     -1.181862
  C      -6.780832     -2.210235      3.277227
  C      -6.039098     -2.953366      4.391316
  C      -7.012595     -3.575200      5.406141
  C      -6.317507     -4.258370      6.593950
  C      -7.268680     -5.029315      7.469643
  C      -7.765901     -6.272677      7.052936
  C      -8.660508     -6.992919      7.839005
  C      -9.096865     -6.493699      9.079281
  C     -10.024676     -7.267745      9.931987
  C      -9.966283     -8.672202      9.973632
  C     -10.835528     -9.402702     10.782925
  C     -11.781776     -8.743692     11.570246
  C     -11.849310     -7.348389     11.540908
  C     -10.981989     -6.619149     10.730105
  C      -8.603107     -5.245243      9.493039
  C      -7.706167     -4.528812      8.702355
  C      -0.407820     -5.471021      6.850210
  C      -1.793387     -4.847591      6.679025
  C      -2.737642     -5.066620      7.888487
  C      -2.640125     -6.379364      8.687225
  C      -3.746194     -6.452683      9.709814
  C      -3.717077     -5.657802     10.864783
  C      -4.777343     -5.665111     11.767663
  C      -5.905120     -6.477628     11.554931
  C      -7.045249     -6.466953     12.496757
  C      -7.754834     -7.643688     12.790531
  C      -8.836411     -7.625730     13.669570
  C      -9.235698     -6.429776     14.270084
  C      -8.541312     -5.251047     13.987000
  C      -7.455773     -5.270256     13.110834
  C      -5.922332     -7.288168     10.408069
  C      -4.865587     -7.267785      9.500864
  H       0.346557     -2.904376      1.756686
  H      -0.093097     -1.351714      1.018648
  H      -0.496593     -2.858762      0.180481
  H      -1.656495     -1.747788      2.800976
  H      -3.846985     -1.942444      1.652668
  H      -3.039893     -2.380380      0.141824
  H      -1.945929     -0.164620      0.026571
  H      -2.499010      0.229113      1.664080
  H      -4.821904      0.842428      2.111992
  H      -6.985291      1.646507      1.231664
  H      -7.032194      2.404902     -3.188630
  H      -9.213239      3.168240     -4.073013
  H     -11.294273      2.837417     -2.740492
  H     -11.166931      1.718940     -0.515521
  H      -8.989466      0.929161      0.357286
  H      -5.771942      0.534467     -2.749019
  H      -3.597693     -0.238549     -1.869469
  H      -7.503429     -2.853470      2.755577
  H      -6.079603     -1.799734      2.538012
  H      -7.344055     -1.373442      3.714120
  H      -5.410214     -2.228987      4.925550
  H      -7.672425     -4.296628      4.897778
  H      -7.672182     -2.772239      5.770809
  H      -5.787233     -3.501325      7.193795
  H      -5.545626     -4.944669      6.202795
  H      -7.447441     -6.684469      6.090457
  H      -9.038722     -7.952112      7.480203
  H      -9.212333     -9.195596      9.382604
  H     -10.766851    -10.492060     10.806596
  H     -12.461961     -9.314497     12.204582
  H     -12.583673     -6.823687     12.153324
  H     -11.057867     -5.530688     10.702718
  H      -8.892159     -4.850920     10.468353
  H      -7.327031     -3.565921      9.055261
  H       0.231869     -5.237997      5.987237
  H       0.066331     -5.055046      7.750485
  H      -0.446321     -6.561563      6.972549
  H      -1.654498     -3.763756      6.594948
  H      -2.550196     -4.242035      8.594712
  H      -3.771976     -4.933279      7.540890
  H      -1.660488     -6.430718      9.187628
  H      -2.705724     -7.260317      8.032189
  H      -2.845697     -5.028239     11.064152
  H      -4.721993     -5.051902     12.669103
  H      -7.442937     -8.585993     12.336508
  H      -9.375090     -8.550283     13.880917
  H     -10.086610     -6.415797     14.953231
  H      -8.850661     -4.309522     14.444899
  H      -6.931410     -4.341497     12.877684
  H      -6.795914     -7.909224     10.206102
  H      -4.916055     -7.892154      8.604700
  N      -2.914199     -2.402886      4.891259
  H      -2.784736     -1.498788      5.354369
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312230480623
  N      -2.132114     -3.710585      2.447849
  C      -2.022751     -4.793571      1.469668
  C      -2.304024     -6.120725      2.144705
  N      -3.456825     -5.961031      3.059798
  C      -4.747452     -5.847789      2.340551
  C      -5.737414     -5.126682      3.231849
  N      -5.083957     -3.974355      3.860086
  Mo     -3.138899     -3.930986      4.125498
  N      -2.403449     -5.229369      5.404080
  C      -2.413846     -6.670526      5.141647
  C      -3.483947     -6.995164      4.118226
  H      -2.628482     -7.228079      6.064256
  H      -1.416853     -7.002331      4.800889
  H      -4.470581     -6.955300      4.600230
  H      -3.350005     -8.001944      3.687470
  H      -6.596109     -4.796776      2.627523
  H      -6.140511     -5.804197      4.006263
  H      -4.572492     -5.253441      1.434505
  H      -5.116008     -6.842724      2.038156
  H      -1.011991     -4.824206      1.034173
  H      -2.719212     -4.620571      0.628221
  H      -1.438317     -6.412554      2.754405
  H      -2.491413     -6.920959      1.408849
  C      -0.429329     -2.355415      1.187427
  C      -1.767577     -2.364330      1.926197
  C      -2.925208     -1.801681      1.084959
  C      -2.787122     -0.307894      0.751009
  C      -4.075231      0.233072      0.186428
  C      -5.062514      0.752394      1.034848
  C      -6.287550      1.188139      0.533238
  C      -6.572021      1.118574     -0.841589
  C      -7.871605      1.579532     -1.378117
  C      -7.953896      2.209442     -2.632227
  C      -9.180100      2.642961     -3.135690
  C     -10.351196      2.455196     -2.397058
  C     -10.284533      1.830670     -1.149273
  C      -9.058065      1.398536     -0.645290
  C      -5.577980      0.601527     -1.690956
  C      -4.354296      0.167006     -1.185075
  C      -6.757027     -2.219825      3.246887
  C      -6.031591     -2.949030      4.380144
  C      -7.017920     -3.555886      5.390164
  C      -6.339880     -4.233649      6.588727
  C      -7.310150     -4.976640      7.468780
  C      -7.821988     -6.218373      7.065912
  C      -8.728547     -6.916969      7.858304
  C      -9.160387     -6.395516      9.091153
  C     -10.093638     -7.148340      9.957238
  C     -10.040170     -8.551360     10.029762
  C     -10.909550     -9.260256     10.858727
  C     -11.850156     -8.580029     11.634284
  C     -11.913051     -7.185216     11.573699
  C     -11.045664     -6.477830     10.744439
  C      -8.653186     -5.147906      9.489676
  C      -7.744056     -4.453965      8.693129
  C      -0.372804     -5.436413      6.854215
  C      -1.765718     -4.827291      6.692477
  C      -2.698366     -5.060921      7.907506
  C      -2.604533     -6.394451      8.672734
  C      -3.708298     -6.494716      9.695388
  C      -3.686789     -5.720604     10.864992
  C      -4.744023     -5.759761     11.770147
  C      -5.861882     -6.582814     11.543825
  C      -7.005355     -6.599423     12.480903
  C      -7.713892     -7.784611     12.742753
  C      -8.805198     -7.788109     13.609628
  C      -9.213649     -6.606556     14.232012
  C      -8.519662     -5.419898     13.981668
  C      -7.426094     -5.417240     13.115595
  C      -5.869335     -7.374272     10.383609
  C      -4.815512     -7.322939      9.475042
  H       0.347765     -2.866569      1.773627
  H      -0.105014     -1.317347      1.034801
  H      -0.495275     -2.828926      0.197167
  H      -1.669187     -1.724196      2.813896
  H      -3.855496     -1.945543      1.657147
  H      -3.035830     -2.375912      0.150599
  H      -1.964169     -0.150327      0.037646
  H      -2.528320      0.241926      1.671281
  H      -4.861847      0.830978      2.106755
  H      -7.025907      1.618002      1.212637
  H      -7.042337      2.384842     -3.206728
  H      -9.220038      3.139257     -4.106792
  H     -11.310106      2.794606     -2.791726
  H     -11.194703      1.672271     -0.567715
  H      -9.020476      0.892243      0.321014
  H      -5.775912      0.522232     -2.761370
  H      -3.601362     -0.234635     -1.868275
  H      -7.468297     -2.870987      2.719534
  H      -6.044723     -1.814372      2.515273
  H      -7.329404     -1.379848      3.665623
  H      -5.406652     -2.220002      4.912396
  H      -7.676477     -4.280007      4.883935
  H      -7.676576     -2.746439      5.741828
  H      -5.796759     -3.480234      7.181350
  H      -5.579641     -4.940461      6.212381
  H      -7.504570     -6.645658      6.109933
  H      -9.116962     -7.876834      7.512862
  H      -9.287837     -9.089959      9.450478
  H     -10.844836    -10.348972     10.906458
  H     -12.530954     -9.133873     12.282947
  H     -12.642827     -6.643812     12.177281
  H     -11.116771     -5.390100     10.693300
  H      -8.936628     -4.741340     10.461459
  H      -7.345383     -3.495979      9.036470
  H       0.259231     -5.196135      5.987613
  H       0.101742     -5.015165      7.751849
  H      -0.398299     -6.527365      6.975853
  H      -1.639255     -3.741680      6.610879
  H      -2.491064     -4.255960      8.630537
  H      -3.734559     -4.908241      7.573982
  H      -1.623786     -6.460261      9.170186
  H      -2.673004     -7.258384      7.995987
  H      -2.823401     -5.083063     11.073774
  H      -4.695940     -5.162102     12.682438
  H      -7.394849     -8.716458     12.271814
  H      -9.344124     -8.718540     13.794155
  H     -10.072076     -6.610152     14.905701
  H      -8.835860     -4.488990     14.456392
  H      -6.903338     -4.481731     12.906220
  H      -6.736533     -8.001038     10.173744
  H      -4.858357     -7.931404      8.567660
  N      -2.915881     -2.391046      4.906248
  H      -2.795653     -1.484358      5.366933
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312189925253
  N      -2.122613     -3.714085      2.464474
  C      -2.009836     -4.786158      1.473816
  C      -2.280106     -6.122985      2.136400
  N      -3.430105     -5.978638      3.056987
  C      -4.721421     -5.859768      2.342298
  C      -5.714841     -5.153989      3.243928
  N      -5.064792     -4.014779      3.898402
  Mo     -3.115945     -3.959849      4.144096
  N      -2.359431     -5.269081      5.399066
  C      -2.379510     -6.708966      5.128902
  C      -3.452691     -7.021720      4.105205
  H      -2.597080     -7.269162      6.050094
  H      -1.386285     -7.048087      4.785139
  H      -4.439606     -6.984783      4.583123
  H      -3.319784     -8.025256      3.665898
  H      -6.569383     -4.817622      2.636008
  H      -6.124943     -5.845119      4.003391
  H      -4.547626     -5.248646      1.447066
  H      -5.089005     -6.849267      2.021324
  H      -0.998444     -4.805405      1.038723
  H      -2.708624     -4.609198      0.635578
  H      -1.409618     -6.418474      2.737090
  H      -2.468377     -6.915224      1.392008
  C      -0.443681     -2.332722      1.203999
  C      -1.775495     -2.360043      1.951740
  C      -2.945289     -1.803446      1.123644
  C      -2.822577     -0.306156      0.796022
  C      -4.114031      0.230726      0.234363
  C      -5.099979      0.760189      1.079000
  C      -6.322081      1.199093      0.574937
  C      -6.605921      1.127521     -0.800056
  C      -7.899065      1.603141     -1.338492
  C      -7.971305      2.226840     -2.596784
  C      -9.189140      2.679826     -3.102823
  C     -10.362363      2.518597     -2.362144
  C     -10.306334      1.900391     -1.110271
  C      -9.088179      1.448406     -0.604153
  C      -5.613483      0.602133     -1.645979
  C      -4.392709      0.163441     -1.137353
  C      -6.718369     -2.245624      3.271758
  C      -6.019755     -2.995246      4.410073
  C      -7.035216     -3.617673      5.380147
  C      -6.373367     -4.320702      6.570018
  C      -7.350435     -5.069843      7.433359
  C      -7.835701     -6.323827      7.036173
  C      -8.742919     -7.028086      7.822997
  C      -9.192314     -6.508940      9.049593
  C     -10.103027     -7.281626      9.920217
  C     -10.026974     -8.684554      9.972525
  C     -10.866445     -9.416743     10.809856
  C     -11.803074     -8.761289     11.614382
  C     -11.890860     -7.368567     11.571866
  C     -11.048841     -6.636755     10.734909
  C      -8.712475     -5.248152      9.440218
  C      -7.812543     -4.542741      8.644102
  C      -0.330111     -5.538303      6.836473
  C      -1.702065     -4.882236      6.681889
  C      -2.633267     -5.077989      7.905762
  C      -2.599054     -6.419472      8.662921
  C      -3.706688     -6.476637      9.686107
  C      -3.630154     -5.740824     10.876784
  C      -4.692696     -5.720936     11.778259
  C      -5.871414     -6.443489     11.525662
  C      -7.017073     -6.388776     12.458867
  C      -7.825362     -7.516738     12.676082
  C      -8.921606     -7.457059     13.535043
  C      -9.234510     -6.266094     14.192870
  C      -8.441954     -5.135027     13.984644
  C      -7.344180     -5.196023     13.126728
  C      -5.936108     -7.201098     10.345945
  C      -4.875017     -7.210543      9.442402
  H       0.344410     -2.830802      1.786213
  H      -0.135094     -1.290205      1.049876
  H      -0.506522     -2.805205      0.213332
  H      -1.675318     -1.725033      2.843641
  H      -3.870279     -1.960260      1.701832
  H      -3.056661     -2.374781      0.187560
  H      -2.002191     -0.137657      0.082161
  H      -2.566017      0.240916      1.718891
  H      -4.898899      0.845613      2.150776
  H      -7.057756      1.637225      1.251690
  H      -7.057067      2.382708     -3.172032
  H      -9.220896      3.170580     -4.077335
  H     -11.315065      2.873932     -2.757712
  H     -11.218624      1.763233     -0.527214
  H      -9.058933      0.947201      0.365609
  H      -5.810089      0.522077     -2.716508
  H      -3.640511     -0.241760     -1.819133
  H      -7.428424     -2.884039      2.726875
  H      -5.988806     -1.841300      2.556731
  H      -7.290671     -1.404889      3.688312
  H      -5.412052     -2.273161      4.970998
  H      -7.686955     -4.322529      4.838312
  H      -7.695829     -2.813523      5.741297
  H      -5.834140     -3.574409      7.174761
  H      -5.612757     -5.016609      6.182664
  H      -7.491794     -6.758651      6.092712
  H      -9.112334     -7.996415      7.480025
  H      -9.278791     -9.204218      9.370326
  H     -10.782481    -10.504081     10.843749
  H     -12.460007     -9.333690     12.270830
  H     -12.625200     -6.847916     12.190607
  H     -11.137690     -5.549873     10.700049
  H      -9.008285     -4.837081     10.406217
  H      -7.428533     -3.581459      8.993985
  H       0.305962     -5.319456      5.967638
  H       0.163606     -5.136165      7.732093
  H      -0.394018     -6.627506      6.958761
  H      -1.537730     -3.801835      6.595477
  H      -2.386965     -4.282841      8.628778
  H      -3.664825     -4.872961      7.582591
  H      -1.620314     -6.545767      9.151884
  H      -2.718262     -7.269995      7.975439
  H      -2.721802     -5.177323     11.105324
  H      -4.602572     -5.149763     12.703984
  H      -7.583729     -8.453369     12.172122
  H      -9.538890     -8.343352     13.686223
  H     -10.095909     -6.216850     14.860712
  H      -8.685784     -4.196982     14.486406
  H      -6.744463     -4.301318     12.948935
  H      -6.845136     -7.757508     10.112778
  H      -4.966275     -7.786873      8.518081
  N      -2.894016     -2.430124      4.944206
  H      -2.774807     -1.529013      5.415857
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312474959632
  N      -2.111506     -3.707301      2.445922
  C      -1.995218     -4.778342      1.454999
  C      -2.256338     -6.116355      2.117730
  N      -3.404315     -5.980115      3.042520
  C      -4.700698     -5.873260      2.333714
  C      -5.693934     -5.173310      3.239334
  N      -5.048720     -4.024963      3.882590
  Mo     -3.101256     -3.958323      4.128181
  N      -2.337452     -5.261176      5.385281
  C      -2.338755     -6.700394      5.110127
  C      -3.413153     -7.024111      4.091092
  H      -2.543312     -7.268022      6.029060
  H      -1.342310     -7.023052      4.759702
  H      -4.397616     -6.997313      4.576890
  H      -3.272767     -8.026033      3.650610
  H      -6.556642     -4.845076      2.639161
  H      -6.090502     -5.864744      4.005199
  H      -4.537695     -5.264764      1.434849
  H      -5.061027     -6.867482      2.019639
  H      -0.985804     -4.792077      1.015712
  H      -2.697666     -4.604629      0.619056
  H      -1.382588     -6.405595      2.716853
  H      -2.440512     -6.910163      1.374051
  C      -0.433020     -2.318489      1.190988
  C      -1.766964     -2.351393      1.935780
  C      -2.935598     -1.794746      1.105988
  C      -2.819377     -0.294460      0.792381
  C      -4.113904      0.239454      0.235754
  C      -5.108053      0.738304      1.088859
  C      -6.335372      1.170682      0.590830
  C      -6.616182      1.120069     -0.785756
  C      -7.916998      1.582222     -1.317832
  C      -7.999160      2.229180     -2.563707
  C      -9.225270      2.666754     -3.063699
  C     -10.396771      2.465999     -2.329635
  C     -10.330628      1.824241     -1.090169
  C      -9.104201      1.388107     -0.589778
  C      -5.616007      0.622918     -1.639732
  C      -4.390079      0.191133     -1.137206
  C      -6.735704     -2.276143      3.288829
  C      -6.005651     -3.016129      4.413055
  C      -6.992220     -3.645630      5.408725
  C      -6.311145     -4.339423      6.595348
  C      -7.283854     -5.074778      7.477349
  C      -7.792318     -6.321672      7.086852
  C      -8.714127     -7.004302      7.876059
  C      -9.163785     -6.463498      9.093814
  C     -10.124107     -7.193636      9.949413
  C     -10.095115     -8.597351     10.031253
  C     -10.991779     -9.286497     10.846590
  C     -11.939098     -8.586197     11.597712
  C     -11.979973     -7.191586     11.525712
  C     -11.082295     -6.503319     10.711200
  C      -8.653223     -5.214027      9.483038
  C      -7.731769     -4.534402      8.688347
  C      -0.316703     -5.501341      6.844772
  C      -1.695551     -4.863708      6.672746
  C      -2.636175     -5.064058      7.887425
  C      -2.600884     -6.405086      8.644427
  C      -3.715091     -6.469971      9.659033
  C      -3.667833     -5.710642     10.837032
  C      -4.733843     -5.710222     11.733630
  C      -5.885763     -6.479209     11.490919
  C      -7.031590     -6.458560     12.425638
  C      -7.782138     -7.619641     12.676906
  C      -8.870463     -7.593637     13.547229
  C      -9.234469     -6.404582     14.182042
  C      -8.499317     -5.241130     13.941086
  C      -7.407758     -5.268654     13.073255
  C      -5.921049     -7.256126     10.321796
  C      -4.858187     -7.243452      9.421439
  H       0.354374     -2.819533      1.771741
  H      -0.125201     -1.274824      1.042440
  H      -0.494527     -2.786824      0.198262
  H      -1.671263     -1.718449      2.829271
  H      -3.862006     -1.960278      1.678826
  H      -3.040212     -2.358400      0.164456
  H      -1.999325     -0.115127      0.080777
  H      -2.566772      0.245267      1.720537
  H      -4.910620      0.803033      2.162398
  H      -7.078764      1.584315      1.274689
  H      -7.087069      2.415005     -3.133710
  H      -9.264980      3.176159     -4.028284
  H     -11.355855      2.808745     -2.720996
  H     -11.241257      1.655759     -0.512547
  H      -9.066876      0.868251      0.369695
  H      -5.810832      0.557851     -2.711694
  H      -3.632191     -0.193691     -1.824626
  H      -7.446682     -2.923661      2.756442
  H      -6.025979     -1.860884      2.560490
  H      -7.310716     -1.443156      3.717442
  H      -5.391951     -2.287562      4.958821
  H      -7.647945     -4.360739      4.885850
  H      -7.653572     -2.845349      5.775924
  H      -5.757911     -3.592167      7.186618
  H      -5.560576     -5.047896      6.206983
  H      -7.462850     -6.763552      6.141574
  H      -9.106478     -7.964076      7.534878
  H      -9.340790     -9.152244      9.469461
  H     -10.944941    -10.375652     10.903294
  H     -12.641747     -9.124914     12.235592
  H     -12.719125     -6.635379     12.105430
  H     -11.136939     -5.414977     10.650038
  H      -8.951709     -4.788503     10.442206
  H      -7.336249     -3.573133      9.025535
  H       0.325473     -5.279297      5.980929
  H       0.162092     -5.086468      7.743154
  H      -0.366896     -6.590885      6.972544
  H      -1.545155     -3.781416      6.583881
  H      -2.395346     -4.270098      8.613147
  H      -3.665877     -4.863238      7.555753
  H      -1.625982     -6.519725      9.144254
  H      -2.704756     -7.258694      7.958808
  H      -2.778312     -5.115401     11.059967
  H      -4.664782     -5.125053     12.652603
  H      -7.497399     -8.556769     12.195831
  H      -9.441514     -8.505840     13.725248
  H     -10.090345     -6.383234     14.858510
  H      -8.781783     -4.304779     14.425811
  H      -6.851309     -4.351064     12.873110
  H      -6.810919     -7.845341     10.096720
  H      -4.923783     -7.839742      8.507266
  N      -2.888793     -2.425032      4.924530
  H      -2.776196     -1.521098      5.392798
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312557246672
  N      -2.110721     -3.709063      2.446022
  C      -1.986122     -4.773229      1.448930
  C      -2.230806     -6.117542      2.104907
  N      -3.376979     -5.999790      3.034567
  C      -4.677543     -5.908579      2.331111
  C      -5.676324     -5.222680      3.241221
  N      -5.042442     -4.068191      3.884700
  Mo     -3.095712     -3.979328      4.128537
  N      -2.312124     -5.277487      5.378297
  C      -2.290245     -6.714630      5.092233
  C      -3.366615     -7.048448      4.078695
  H      -2.476141     -7.294510      6.007168
  H      -1.290982     -7.015654      4.730406
  H      -4.348032     -7.036500      4.571955
  H      -3.216023     -8.046388      3.632724
  H      -6.543755     -4.901765      2.644312
  H      -6.063672     -5.920074      4.006342
  H      -4.526110     -5.297132      1.432214
  H      -5.025495     -6.907311      2.017231
  H      -0.978021     -4.774120      1.006303
  H      -2.692698     -4.602128      0.615837
  H      -1.352038     -6.399714      2.700090
  H      -2.407742     -6.909559      1.357603
  C      -0.436804     -2.303493      1.203919
  C      -1.772131     -2.347782      1.946209
  C      -2.940627     -1.788842      1.117514
  C      -2.826618     -0.286163      0.814964
  C      -4.121321      0.249528      0.260617
  C      -5.116955      0.739333      1.117129
  C      -6.344592      1.174033      0.621757
  C      -6.624179      1.134183     -0.755411
  C      -7.925268      1.598080     -1.285499
  C      -8.007311      2.252463     -2.527364
  C      -9.233698      2.691034     -3.025738
  C     -10.405709      2.484088     -2.294034
  C     -10.339641      1.835077     -1.058525
  C      -9.112923      1.397801     -0.559774
  C      -5.622398      0.645851     -1.612664
  C      -4.395969      0.212199     -1.112886
  C      -6.729144     -2.327690      3.268723
  C      -6.008742     -3.060681      4.403583
  C      -7.004244     -3.688481      5.391353
  C      -6.338877     -4.376294      6.590403
  C      -7.327783     -5.096001      7.468321
  C      -7.834347     -6.345693      7.084562
  C      -8.762704     -7.020673      7.872377
  C      -9.219160     -6.469073      9.082764
  C     -10.171998     -7.198964      9.946695
  C     -10.133777     -8.601579     10.038174
  C     -11.017939     -9.290248     10.867675
  C     -11.959600     -8.590090     11.625254
  C     -12.008587     -7.196042     11.544710
  C     -11.125684     -6.508563     10.714080
  C      -8.715797     -5.213628      9.462132
  C      -7.789248     -4.540688      8.667770
  C      -0.286120     -5.509318      6.834891
  C      -1.665818     -4.873849      6.662163
  C      -2.601816     -5.065076      7.880639
  C      -2.580153     -6.407805      8.635073
  C      -3.692718     -6.463346      9.651981
  C      -3.645440     -5.691859     10.822375
  C      -4.711498     -5.682183     11.718617
  C      -5.863459     -6.453870     11.483393
  C      -7.014940     -6.416771     12.410423
  C      -7.776114     -7.569645     12.667743
  C      -8.877529     -7.524336     13.520554
  C      -9.243105     -6.324433     14.133816
  C      -8.495426     -5.169577     13.889435
  C      -7.391919     -5.216043     13.037569
  C      -5.896851     -7.245174     10.323823
  C      -4.834237     -7.241544      9.423652
  H       0.351926     -2.806280      1.781523
  H      -0.133213     -1.257380      1.063964
  H      -0.495747     -2.764599      0.207572
  H      -1.680966     -1.720904      2.844251
  H      -3.868108     -1.960785      1.686459
  H      -3.040882     -2.345308      0.171316
  H      -2.006190     -0.100762      0.105374
  H      -2.575460      0.247609      1.746856
  H      -4.920009      0.795787      2.191137
  H      -7.089038      1.580793      1.308623
  H      -7.094985      2.443211     -3.095470
  H      -9.273232      3.206172     -3.987120
  H     -11.365007      2.827553     -2.684224
  H     -11.250593      1.661603     -0.482710
  H      -9.076082      0.872202      0.396373
  H      -5.816254      0.588764     -2.685227
  H      -3.636926     -0.165766     -1.802806
  H      -7.429926     -2.980684      2.729661
  H      -6.013461     -1.910574      2.547385
  H      -7.313584     -1.496272      3.687700
  H      -5.402078     -2.328634      4.952524
  H      -7.652709     -4.407980      4.865470
  H      -7.671820     -2.888195      5.747308
  H      -5.784761     -3.628737      7.180581
  H      -5.590679     -5.096624      6.218351
  H      -7.493995     -6.797711      6.148119
  H      -9.148593     -7.986533      7.541077
  H      -9.381287     -9.155776      9.473678
  H     -10.964149    -10.378736     10.931385
  H     -12.651391     -9.128134     12.275518
  H     -12.741422     -6.639789     12.131507
  H     -11.185346     -5.420859     10.647368
  H      -9.019476     -4.782050     10.416881
  H      -7.395632     -3.576023      8.998064
  H       0.354201     -5.291905      5.968450
  H       0.193899     -5.088256      7.729734
  H      -0.334583     -6.598073      6.969180
  H      -1.516234     -3.791931      6.567074
  H      -2.344947     -4.277004      8.607014
  H      -3.629519     -4.849352      7.553816
  H      -1.605698     -6.531753      9.133615
  H      -2.693105     -7.259750      7.949176
  H      -2.756777     -5.092641     11.038137
  H      -4.643947     -5.085495     12.630291
  H      -7.492081     -8.515149     12.202334
  H      -9.458468     -8.429920     13.700355
  H     -10.109663     -6.288368     14.795969
  H      -8.778201     -4.224717     14.357438
  H      -6.827892     -4.304223     12.831676
  H      -6.788539     -7.833356     10.104371
  H      -4.898761     -7.847081      8.515535
  N      -2.901825     -2.446552      4.930671
  H      -2.800984     -1.542413      5.401038
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312670950942
  N      -2.104886     -3.700692      2.452238
  C      -1.975968     -4.752471      1.442703
  C      -2.198492     -6.106680      2.085970
  N      -3.338824     -6.014589      3.025798
  C      -4.646486     -5.938597      2.333681
  C      -5.647999     -5.271058      3.254752
  N      -5.024215     -4.112241      3.900274
  Mo     -3.077999     -3.999885      4.136801
  N      -2.267864     -5.297896      5.369926
  C      -2.220837     -6.730895      5.065604
  C      -3.302601     -7.072149      4.060592
  H      -2.381772     -7.328358      5.974144
  H      -1.220524     -7.005795      4.686128
  H      -4.278613     -7.079101      4.564369
  H      -3.141747     -8.063775      3.604169
  H      -6.522444     -4.956807      2.664517
  H      -6.023124     -5.977043      4.018074
  H      -4.511150     -5.320611      1.436667
  H      -4.982225     -6.940680      2.017286
  H      -0.971792     -4.736425      0.991769
  H      -2.691562     -4.580883      0.617345
  H      -1.311525     -6.383208      2.671566
  H      -2.370214     -6.893052      1.331510
  C      -0.443067     -2.266520      1.227100
  C      -1.779392     -2.331340      1.966511
  C      -2.950874     -1.775405      1.139887
  C      -2.850415     -0.267991      0.855900
  C      -4.146194      0.262141      0.298446
  C      -5.154932      0.727940      1.153284
  C      -6.382358      1.158105      0.653473
  C      -6.648535      1.138384     -0.726814
  C      -7.948749      1.598922     -1.262040
  C      -8.024586      2.272444     -2.494181
  C      -9.249859      2.708205     -2.997741
  C     -10.427055      2.479234     -2.281059
  C     -10.367198      1.811070     -1.055338
  C      -9.141557      1.376665     -0.551365
  C      -5.633800      0.674173     -1.582256
  C      -4.407694      0.244643     -1.078015
  C      -6.711985     -2.377283      3.272854
  C      -5.998783     -3.109525      4.412825
  C      -7.000470     -3.742737      5.389729
  C      -6.344866     -4.428947      6.594255
  C      -7.345572     -5.135577      7.469665
  C      -7.851108     -6.388382      7.095446
  C      -8.789577     -7.051366      7.881843
  C      -9.257051     -6.483545      9.080442
  C     -10.216019     -7.202935      9.946479
  C     -10.174246     -8.603937     10.059064
  C     -11.060722     -9.282666     10.894242
  C     -12.008979     -8.574019     11.635707
  C     -12.062787     -7.181470     11.532844
  C     -11.176765     -6.503853     10.697378
  C      -8.755691     -5.224106      9.448892
  C      -7.818455     -4.563825      8.656477
  C      -0.244963     -5.544318      6.828311
  C      -1.616863     -4.893763      6.651443
  C      -2.553302     -5.067269      7.871095
  C      -2.585352     -6.426145      8.595564
  C      -3.696410     -6.463190      9.615196
  C      -3.622956     -5.710573     10.796689
  C      -4.684536     -5.684398     11.697590
  C      -5.859417     -6.418531     11.455243
  C      -7.007735     -6.358608     12.384810
  C      -7.809846     -7.488112     12.620820
  C      -8.911465     -7.418595     13.471697
  C      -9.234634     -6.217715     14.106308
  C      -8.445324     -5.086182     13.884132
  C      -7.342870     -5.156644     13.032729
  C      -5.919438     -7.191960     10.284680
  C      -4.859844     -7.206436      9.380980
  H       0.349882     -2.766627      1.801303
  H      -0.150087     -1.216082      1.097266
  H      -0.495876     -2.718975      0.226456
  H      -1.695958     -1.712206      2.870589
  H      -3.879093     -1.963751      1.702281
  H      -3.040397     -2.320951      0.186216
  H      -2.027465     -0.066255      0.153696
  H      -2.610014      0.257443      1.795396
  H      -4.968646      0.768705      2.230033
  H      -7.137184      1.545989      1.339956
  H      -7.108472      2.480377     -3.049966
  H      -9.284559      3.238458     -3.951151
  H     -11.385543      2.820441     -2.675219
  H     -11.282116      1.620242     -0.491426
  H      -9.109617      0.836088      0.396640
  H      -5.816916      0.632697     -2.657440
  H      -3.638408     -0.114213     -1.766811
  H      -7.404399     -3.032387      2.725562
  H      -5.991629     -1.954851      2.559256
  H      -7.304350     -1.549581      3.688105
  H      -5.400059     -2.376112      4.968505
  H      -7.641358     -4.464486      4.857482
  H      -7.674644     -2.945917      5.741020
  H      -5.787508     -3.682443      7.182775
  H      -5.600554     -5.157528      6.231253
  H      -7.500587     -6.852434      6.168758
  H      -9.173904     -8.021001      7.559938
  H      -9.415827     -9.164223      9.508557
  H     -11.003707    -10.369861     10.975001
  H     -12.703278     -9.104386     12.289644
  H     -12.802057     -6.618899     12.105639
  H     -11.239590     -5.417540     10.613517
  H      -9.066800     -4.781764     10.396144
  H      -7.422763     -3.597868      8.979775
  H       0.399592     -5.337849      5.962383
  H       0.237918     -5.124813      7.722374
  H      -0.305900     -6.631964      6.966983
  H      -1.455318     -3.813792      6.552120
  H      -2.256933     -4.305757      8.610865
  H      -3.572442     -4.799931      7.554352
  H      -1.615220     -6.600833      9.087822
  H      -2.734576     -7.256366      7.890252
  H      -2.716938     -5.139964     11.017794
  H      -4.596801     -5.103006     12.617469
  H      -7.559209     -8.434676     12.138509
  H      -9.525900     -8.305534     13.632779
  H     -10.101238     -6.162454     14.767031
  H      -8.695080     -4.140243     14.368480
  H      -6.746681     -4.261823     12.843560
  H      -6.829075     -7.749906     10.059680
  H      -4.944390     -7.797214      8.464784
  N      -2.900891     -2.471397      4.950977
  H      -2.811739     -1.568733      5.426615
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312792752791
  N      -2.129877     -3.698529      2.453640
  C      -2.020191     -4.741144      1.432605
  C      -2.220181     -6.101543      2.069850
  N      -3.342372     -6.027221      3.032951
  C      -4.664523     -5.976002      2.367725
  C      -5.657938     -5.314313      3.303098
  N      -5.038589     -4.140609      3.924635
  Mo     -3.091530     -4.008558      4.142610
  N      -2.253306     -5.295600      5.367656
  C      -2.166102     -6.723575      5.046163
  C      -3.264298     -7.084691      4.066292
  H      -2.276718     -7.340553      5.950260
  H      -1.168923     -6.957827      4.632356
  H      -4.227725     -7.108803      4.593780
  H      -3.097083     -8.073601      3.605997
  H      -6.546701     -5.019857      2.724182
  H      -6.009800     -6.018686      4.078666
  H      -4.556884     -5.364119      1.462605
  H      -4.991151     -6.985595      2.065774
  H      -1.025828     -4.717717      0.960712
  H      -2.754362     -4.566661      0.624240
  H      -1.319083     -6.374484      2.634976
  H      -2.399934     -6.883806      1.313030
  C      -0.462818     -2.260952      1.239817
  C      -1.800770     -2.327250      1.976977
  C      -2.967704     -1.763411      1.149363
  C      -2.859022     -0.255855      0.868175
  C      -4.146262      0.279271      0.295869
  C      -5.175403      0.722940      1.138801
  C      -6.394698      1.155948      0.623047
  C      -6.632986      1.163255     -0.762650
  C      -7.924770      1.627191     -1.314861
  C      -7.980318      2.318029     -2.538687
  C      -9.197194      2.756944     -3.059155
  C     -10.386842      2.514397     -2.368055
  C     -10.347481      1.829305     -1.150832
  C      -9.130129      1.391514     -0.630185
  C      -5.597716      0.722897     -1.605846
  C      -4.379553      0.289660     -1.085566
  C      -6.726101     -2.415844      3.265366
  C      -6.016260     -3.130513      4.418640
  C      -7.018987     -3.750727      5.400265
  C      -6.364413     -4.395817      6.626877
  C      -7.358534     -5.113547      7.502448
  C      -7.851228     -6.371401      7.127800
  C      -8.782785     -7.044040      7.913768
  C      -9.255007     -6.482953      9.114034
  C     -10.207543     -7.213672      9.977498
  C     -10.151789     -8.614564     10.085125
  C     -11.027926     -9.305210     10.921397
  C     -11.982414     -8.609390     11.667635
  C     -12.052562     -7.217628     11.567431
  C     -11.175226     -6.528011     10.732389
  C      -8.763138     -5.220517      9.484823
  C      -7.833289     -4.550220      8.692083
  C      -0.241811     -5.536830      6.841748
  C      -1.611289     -4.885807      6.651455
  C      -2.559931     -5.058112      7.859338
  C      -2.625635     -6.432453      8.549367
  C      -3.725685     -6.468721      9.581126
  C      -3.629159     -5.733452     10.772042
  C      -4.678468     -5.709228     11.687619
  C      -5.864905     -6.426239     11.449990
  C      -7.002323     -6.366310     12.392151
  C      -7.828003     -7.483751     12.604575
  C      -8.922081     -7.414032     13.464703
  C      -9.214117     -6.224762     14.135475
  C      -8.400865     -5.105571     13.937977
  C      -7.307242     -5.176021     13.075631
  C      -5.947245     -7.182656     10.270087
  C      -4.898964     -7.197714      9.353678
  H       0.329026     -2.765264      1.811678
  H      -0.168881     -1.210079      1.116450
  H      -0.516028     -2.707124      0.236516
  H      -1.716176     -1.713480      2.884633
  H      -3.900027     -1.949640      1.705431
  H      -3.052997     -2.304443      0.192528
  H      -2.029135     -0.058447      0.173039
  H      -2.624299      0.268800      1.809540
  H      -5.010899      0.743209      2.219903
  H      -7.164853      1.525757      1.302413
  H      -7.054960      2.537352     -3.074176
  H      -9.215635      3.300331     -4.005666
  H     -11.339039      2.858093     -2.775063
  H     -11.272011      1.627854     -0.606790
  H      -9.115189      0.836803      0.310099
  H      -5.757856      0.701809     -2.685249
  H      -3.594589     -0.050581     -1.765987
  H      -7.404472     -3.084452      2.716617
  H      -6.004764     -1.989249      2.555246
  H      -7.334419     -1.592673      3.666031
  H      -5.420672     -2.387804      4.965264
  H      -7.647861     -4.490945      4.879215
  H      -7.705908     -2.954988      5.728886
  H      -5.836638     -3.622889      7.208215
  H      -5.594377     -5.111035      6.294797
  H      -7.496737     -6.831824      6.200982
  H      -9.160290     -8.016052      7.591737
  H      -9.389442     -9.166400      9.531533
  H     -10.958908    -10.391836     10.998425
  H     -12.668551     -9.148595     12.322806
  H     -12.798506     -6.664941     12.141642
  H     -11.248778     -5.442269     10.651250
  H      -9.075387     -4.785136     10.434882
  H      -7.442190     -3.584116      9.019647
  H       0.412128     -5.326375      5.983973
  H       0.231991     -5.121399      7.742263
  H      -0.303650     -6.625020      6.975240
  H      -1.447194     -3.805872      6.553367
  H      -2.255763     -4.316834      8.616598
  H      -3.570934     -4.762639      7.539087
  H      -1.655728     -6.650191      9.024773
  H      -2.808640     -7.236079      7.820990
  H      -2.714634     -5.175542     10.990049
  H      -4.570950     -5.141428     12.613761
  H      -7.603487     -8.422431     12.095165
  H      -9.555363     -8.291455     13.604340
  H     -10.074806     -6.168732     14.803665
  H      -8.624936     -4.168601     14.451284
  H      -6.695031     -4.288017     12.906057
  H      -6.865713     -7.726019     10.047140
  H      -5.000568     -7.776343      8.431581
  N      -2.920864     -2.482383      4.961789
  H      -2.834179     -1.580055      5.438533
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.312929013881
  N      -2.129799     -3.677834      2.460764
  C      -2.028909     -4.706397      1.424595
  C      -2.212814     -6.076104      2.046027
  N      -3.324520     -6.021438      3.022364
  C      -4.654101     -5.975618      2.372207
  C      -5.642125     -5.329186      3.323931
  N      -5.025015     -4.155270      3.946960
  Mo     -3.077576     -4.012924      4.152609
  N      -2.219671     -5.306946      5.356955
  C      -2.120051     -6.729295      5.015056
  C      -3.226005     -7.089028      4.043363
  H      -2.212395     -7.359998      5.910861
  H      -1.125534     -6.946982      4.585870
  H      -4.183467     -7.126821      4.580862
  H      -3.055778     -8.071641      3.570865
  H      -6.539735     -5.038095      2.756979
  H      -5.979492     -6.042094      4.098292
  H      -4.561723     -5.355770      1.470704
  H      -4.975948     -6.985524      2.066086
  H      -1.040998     -4.671468      0.939890
  H      -2.774913     -4.525204      0.628671
  H      -1.303450     -6.350616      2.596805
  H      -2.396530     -6.849378      1.280993
  C      -0.464376     -2.220159      1.269162
  C      -1.806352     -2.300728      1.997799
  C      -2.972043     -1.738016      1.167986
  C      -2.875378     -0.226990      0.902553
  C      -4.160666      0.299775      0.318707
  C      -5.207833      0.719453      1.151513
  C      -6.425110      1.142362      0.622934
  C      -6.643646      1.162196     -0.765959
  C      -7.934417      1.612833     -1.331137
  C      -7.983563      2.314860     -2.548747
  C      -9.199672      2.740365     -3.081920
  C     -10.394867      2.473092     -2.409833
  C     -10.361884      1.776735     -1.198956
  C      -9.145350      1.352142     -0.665730
  C      -5.590407      0.745903     -1.598882
  C      -4.374159      0.323306     -1.065755
  C      -6.711980     -2.425517      3.301762
  C      -6.003931     -3.151226      4.449258
  C      -7.009709     -3.780324      5.422203
  C      -6.361473     -4.441725      6.643911
  C      -7.367413     -5.146299      7.516113
  C      -7.880071     -6.395183      7.137939
  C      -8.824827     -7.053265      7.920395
  C      -9.290778     -6.486386      9.120516
  C     -10.256747     -7.201845      9.981585
  C     -10.220012     -8.602922     10.093895
  C     -11.105668     -9.278874     10.932090
  C     -12.051067     -8.567808     11.675705
  C     -12.102728     -7.175780     11.570259
  C     -11.215732     -6.500953     10.733140
  C      -8.778261     -5.233154      9.494938
  C      -7.836245     -4.576856      8.705064
  C      -0.209326     -5.559600      6.835848
  C      -1.575864     -4.902971      6.642554
  C      -2.524187     -5.068530      7.851039
  C      -2.634442     -6.455964      8.507648
  C      -3.726987     -6.483357      9.547631
  C      -3.610538     -5.760268     10.744148
  C      -4.653417     -5.726576     11.666966
  C      -5.851707     -6.424811     11.433118
  C      -6.982202     -6.355004     12.382894
  C      -7.815818     -7.465380     12.600573
  C      -8.902849     -7.387243     13.469074
  C      -9.181344     -6.195256     14.140932
  C      -8.360373     -5.082850     13.937795
  C      -7.272530     -5.162397     13.068833
  C      -5.952939     -7.171711     10.248910
  C      -4.912731     -7.192774      9.323421
  H       0.326579     -2.725489      1.841203
  H      -0.175319     -1.166704      1.157438
  H      -0.508819     -2.656850      0.261307
  H      -1.730366     -1.694583      2.911239
  H      -3.906568     -1.937977      1.715401
  H      -3.045924     -2.269790      0.205201
  H      -2.039203     -0.014493      0.219504
  H      -2.657811      0.291070      1.851648
  H      -5.059482      0.729118      2.234961
  H      -7.210077      1.493431      1.295209
  H      -7.054320      2.553046     -3.069259
  H      -9.213370      3.292391     -4.023356
  H     -11.346492      2.806298     -2.826736
  H     -11.290638      1.555981     -0.669853
  H      -9.134880      0.788326      0.269085
  H      -5.734647      0.734885     -2.680644
  H      -3.575072      0.001097     -1.738425
  H      -7.389037     -3.089134      2.745171
  H      -5.989499     -1.991807      2.597225
  H      -7.321540     -1.606816      3.709490
  H      -5.409682     -2.413665      5.004290
  H      -7.639932     -4.512523      4.891379
  H      -7.695118     -2.986149      5.758130
  H      -5.822119     -3.679692      7.229050
  H      -5.602199     -5.166870      6.307043
  H      -7.530441     -6.860126      6.211423
  H      -9.218107     -8.018012      7.595083
  H      -9.464804     -9.166897      9.542972
  H     -11.051145    -10.365947     11.013042
  H     -12.744201     -9.095412     12.332792
  H     -12.842010     -6.611287     12.141520
  H     -11.274698     -5.414618     10.648450
  H      -9.085344     -4.793865     10.445057
  H      -7.431189     -3.617043      9.034792
  H       0.449255     -5.349234      5.981593
  H       0.262089     -5.147832      7.739235
  H      -0.274790     -6.647609      6.966661
  H      -1.405672     -3.823754      6.546145
  H      -2.188602     -4.355926      8.622593
  H      -3.525525     -4.729623      7.543344
  H      -1.669008     -6.720272      8.968015
  H      -2.853066     -7.232930      7.760505
  H      -2.686470     -5.217689     10.960227
  H      -4.530770     -5.167256     12.596292
  H      -7.602342     -8.405805     12.090082
  H      -9.541519     -8.259678     13.613709
  H     -10.036606     -6.132191     14.815541
  H      -8.573223     -4.144258     14.452829
  H      -6.654132     -4.279438     12.895586
  H      -6.880099     -7.700619     10.027700
  H      -5.030865     -7.761113      8.397019
  N      -2.910587     -2.494512      4.986554
  H      -2.827891     -1.595842      5.470623
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.313084649942
  N      -2.163209     -3.642851      2.472547
  C      -2.082405     -4.656295      1.419572
  C      -2.246781     -6.035311      2.024645
  N      -3.342446     -5.999827      3.020298
  C      -4.682199     -5.962708      2.391487
  C      -5.659831     -5.330332      3.362870
  N      -5.044733     -4.150834      3.976790
  Mo     -3.096684     -3.999220      4.167966
  N      -2.218301     -5.298549      5.352809
  C      -2.105280     -6.714668      4.990896
  C      -3.219446     -7.075854      4.029559
  H      -2.179723     -7.356414      5.878929
  H      -1.113675     -6.916588      4.547197
  H      -4.169264     -7.127570      4.579956
  H      -3.046783     -8.052684      3.546118
  H      -6.572018     -5.049235      2.814300
  H      -5.972513     -6.049743      4.141617
  H      -4.610875     -5.338269      1.491114
  H      -4.999650     -6.974452      2.086812
  H      -1.105946     -4.610028      0.912929
  H      -2.847234     -4.467093      0.643828
  H      -1.325884     -6.312347      2.554580
  H      -2.440459     -6.798532      1.252094
  C      -0.478261     -2.178990      1.317809
  C      -1.832026     -2.262614      2.024603
  C      -2.984198     -1.693860      1.180600
  C      -2.889109     -0.180490      0.930128
  C      -4.159911      0.340224      0.310839
  C      -5.241893      0.730595      1.112520
  C      -6.445905      1.144329      0.547525
  C      -6.615899      1.182697     -0.847896
  C      -7.894392      1.619273     -1.450687
  C      -7.915397      2.337871     -2.659251
  C      -9.120630      2.748613     -3.227592
  C     -10.332712      2.449633     -2.600538
  C     -10.327668      1.736632     -1.399152
  C      -9.122083      1.326767     -0.830760
  C      -5.527648      0.796305     -1.649338
  C      -4.324764      0.383291     -1.079768
  C      -6.735353     -2.426190      3.337883
  C      -6.024676     -3.150528      4.484203
  C      -7.029240     -3.781145      5.458491
  C      -6.383329     -4.440551      6.683384
  C      -7.392119     -5.140873      7.555302
  C      -7.925623     -6.378290      7.167581
  C      -8.868893     -7.034337      7.953213
  C      -9.314619     -6.476168      9.165283
  C     -10.279368     -7.188357     10.029934
  C     -10.253367     -8.590102     10.135510
  C     -11.138431     -9.262624     10.977230
  C     -12.071415     -8.547171     11.732041
  C     -12.111328     -7.154225     11.634129
  C     -11.225871     -6.483102     10.792570
  C      -8.783651     -5.233260      9.548083
  C      -7.842419     -4.579236      8.755420
  C      -0.202770     -5.547098      6.832351
  C      -1.575730     -4.901817      6.642139
  C      -2.521744     -5.083082      7.849212
  C      -2.670932     -6.491365      8.449321
  C      -3.740172     -6.527620      9.513021
  C      -3.593283     -5.826722     10.719441
  C      -4.616432     -5.801813     11.664573
  C      -5.823780     -6.489146     11.445131
  C      -6.936512     -6.424857     12.415907
  C      -7.771942     -7.533449     12.635453
  C      -8.843176     -7.459890     13.523898
  C      -9.104226     -6.274038     14.213737
  C      -8.280561     -5.163907     14.009572
  C      -7.208006     -5.239053     13.121211
  C      -5.953978     -7.216366     10.251839
  C      -4.934983     -7.225748      9.302902
  H       0.301150     -2.694159      1.896781
  H      -0.183233     -1.125546      1.222518
  H      -0.508183     -2.603940      0.304420
  H      -1.768723     -1.664221      2.943841
  H      -3.927627     -1.901710      1.709447
  H      -3.039989     -2.216091      0.211618
  H      -2.034465      0.042472      0.273787
  H      -2.703833      0.331785      1.889157
  H      -5.132288      0.725265      2.200476
  H      -7.259496      1.472630      1.196867
  H      -6.973702      2.600515     -3.144595
  H      -9.112803      3.313663     -4.161211
  H     -11.275791      2.771148     -3.045129
  H     -11.269504      1.491269     -0.905114
  H      -9.132525      0.749849      0.095897
  H      -5.633085      0.800701     -2.735623
  H      -3.497544      0.083736     -1.728487
  H      -7.404647     -3.093782      2.776405
  H      -6.014406     -1.983832      2.637222
  H      -7.353298     -1.614653      3.747431
  H      -5.430369     -2.412500      5.038742
  H      -7.658024     -4.514828      4.928183
  H      -7.716520     -2.987550      5.791915
  H      -5.845605     -3.678222      7.269708
  H      -5.622672     -5.167140      6.349515
  H      -7.592308     -6.837032      6.231913
  H      -9.277171     -7.990408      7.620448
  H      -9.508322     -9.157963      9.574965
  H     -11.092826    -10.350570     11.052311
  H     -12.763081     -9.071934     12.392914
  H     -12.839931     -6.586044     12.214936
  H     -11.276357     -5.395842     10.713278
  H      -9.076666     -4.799853     10.505557
  H      -7.425455     -3.626125      9.090772
  H       0.457230     -5.318956      5.983708
  H       0.260447     -5.140348      7.742313
  H      -0.254716     -6.637110      6.950136
  H      -1.412617     -3.820624      6.555193
  H      -2.158621     -4.410971      8.644206
  H      -3.513652     -4.703137      7.560531
  H      -1.705925     -6.811837      8.873640
  H      -2.937852     -7.224657      7.674218
  H      -2.661860     -5.292847     10.925241
  H      -4.470824     -5.257448     12.599490
  H      -7.572692     -8.469092     12.110645
  H      -9.482792     -8.331162     13.670383
  H      -9.946836     -6.214454     14.904476
  H      -8.479083     -4.230392     14.539420
  H      -6.587538     -4.357404     12.948480
  H      -6.888748     -7.736036     10.040165
  H      -5.078516     -7.774735      8.368452
  N      -2.931156     -2.488305      5.015018
  H      -2.850647     -1.593310      5.506178
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.313233377018
  N      -2.185996     -3.626042      2.476164
  C      -2.115353     -4.625367      1.408831
  C      -2.250748     -6.013473      1.999602
  N      -3.331382     -6.004230      3.012708
  C      -4.680700     -5.986676      2.403555
  C      -5.653802     -5.373500      3.391467
  N      -5.049790     -4.183756      3.996439
  Mo     -3.102786     -4.008267      4.174928
  N      -2.196781     -5.304882      5.342896
  C      -2.056088     -6.713011      4.961077
  C      -3.175094     -7.086698      4.010598
  H      -2.105067     -7.366593      5.841561
  H      -1.066079     -6.888398      4.502519
  H      -4.116373     -7.161158      4.573576
  H      -2.990799     -8.055913      3.516268
  H      -6.580400     -5.108751      2.859261
  H      -5.939216     -6.099911      4.174137
  H      -4.633466     -5.358623      1.504086
  H      -4.986000     -7.002705      2.100742
  H      -1.150409     -4.560307      0.882628
  H      -2.898417     -4.436017      0.651743
  H      -1.317523     -6.284316      2.510975
  H      -2.447170     -6.769904      1.221122
  C      -0.493457     -2.149130      1.350866
  C      -1.854376     -2.241009      2.043363
  C      -2.999319     -1.666141      1.194079
  C      -2.911353     -0.148638      0.968639
  C      -4.172792      0.369809      0.328879
  C      -5.281442      0.723714      1.110580
  C      -6.475624      1.135330      0.523433
  C      -6.608498      1.207398     -0.874761
  C      -7.877112      1.640553     -1.500581
  C      -7.877739      2.390592     -2.690013
  C      -9.074100      2.797430     -3.279586
  C     -10.297379      2.462705     -2.693615
  C     -10.312566      1.718186     -1.511662
  C      -9.115904      1.312364     -0.921909
  C      -5.493652      0.857194     -1.655874
  C      -4.300800      0.446227     -1.064164
  C      -6.751869     -2.475689      3.351207
  C      -6.037782     -3.190403      4.501397
  C      -7.039436     -3.824165      5.476662
  C      -6.394064     -4.474573      6.707018
  C      -7.405370     -5.166949      7.581972
  C      -7.951400     -6.399200      7.195050
  C      -8.896050     -7.048495      7.984427
  C      -9.331965     -6.487780      9.198937
  C     -10.299402     -7.191761     10.067226
  C     -10.283445     -8.593480     10.175218
  C     -11.173427     -9.258089     11.018136
  C     -12.100664     -8.534436     11.772045
  C     -12.129997     -7.141242     11.672123
  C     -11.240258     -6.478120     10.828782
  C      -8.789214     -5.249582      9.580821
  C      -7.845949     -4.602645      8.784571
  C      -0.181954     -5.550571      6.827133
  C      -1.556396     -4.908927      6.633540
  C      -2.502957     -5.089582      7.839154
  C      -2.699967     -6.507866      8.399376
  C      -3.754628     -6.539383      9.477847
  C      -3.587247     -5.845336     10.685684
  C      -4.598505     -5.816737     11.643449
  C      -5.813419     -6.494777     11.436540
  C      -6.916963     -6.421294     12.417183
  C      -7.760228     -7.522543     12.643662
  C      -8.823907     -7.439131     13.540371
  C      -9.069176     -6.250721     14.231807
  C      -8.237126     -5.148088     14.021198
  C      -7.172132     -5.232992     13.124509
  C      -5.962337     -7.218398     10.243462
  C      -4.956012     -7.229864      9.281311
  H       0.279374     -2.672651      1.931110
  H      -0.196537     -1.094806      1.271791
  H      -0.513594     -2.561028      0.331921
  H      -1.800331     -1.651869      2.968938
  H      -3.947973     -1.887879      1.707997
  H      -3.040281     -2.172899      0.216248
  H      -2.044299      0.091539      0.335038
  H      -2.752107      0.350196      1.939361
  H      -5.201444      0.691866      2.200620
  H      -7.311271      1.435310      1.158288
  H      -6.927937      2.680861     -3.142828
  H      -9.050731      3.387241     -4.197484
  H     -11.233447      2.781012     -3.155029
  H     -11.263052      1.445002     -1.049785
  H      -9.141290      0.710993     -0.011271
  H      -5.569486      0.888591     -2.744196
  H      -3.451875      0.175359     -1.697285
  H      -7.408600     -3.152654      2.786109
  H      -6.032658     -2.024530      2.654320
  H      -7.382923     -1.672441      3.757247
  H      -5.449515     -2.446303      5.054309
  H      -7.662381     -4.564390      4.948668
  H      -7.732684     -3.033362      5.804171
  H      -5.857877     -3.708416      7.289800
  H      -5.632653     -5.203745      6.379174
  H      -7.626814     -6.859559      6.257146
  H      -9.312808     -8.001152      7.652240
  H      -9.543763     -9.167760      9.614015
  H     -11.136197    -10.346331     11.094719
  H     -12.795952     -9.053033     12.434045
  H     -12.853638     -6.566649     12.252631
  H     -11.283148     -5.390601     10.747144
  H      -9.075448     -4.813779     10.539365
  H      -7.421140     -3.652275      9.118182
  H       0.481529     -5.316796      5.982711
  H       0.274946     -5.144507      7.740679
  H      -0.228771     -6.641282      6.940920
  H      -1.394812     -3.827219      6.547766
  H      -2.111102     -4.452398      8.649126
  H      -3.481942     -4.667511      7.565105
  H      -1.742028     -6.879440      8.797803
  H      -3.009007     -7.204847      7.606740
  H      -2.650267     -5.317675     10.882014
  H      -4.438168     -5.275371     12.577756
  H      -7.574061     -8.459816     12.116875
  H      -9.469605     -8.304959     13.692392
  H      -9.905511     -6.183525     14.929494
  H      -8.423183     -4.212705     14.552349
  H      -6.544892     -4.357075     12.947326
  H      -6.903088     -7.730308     10.040157
  H      -5.116280     -7.772861      8.346081
  N      -2.951177     -2.502303      5.032747
  H      -2.880767     -1.609520      5.529552
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.313397940726
  N      -2.211704     -3.618239      2.472928
  C      -2.155858     -4.610162      1.397228
  C      -2.257389     -6.003332      1.982717
  N      -3.319345     -6.014300      3.016301
  C      -4.678992     -6.021754      2.429616
  C      -5.645494     -5.423284      3.432476
  N      -5.054824     -4.217283      4.018193
  Mo     -3.108909     -4.014243      4.178520
  N      -2.174568     -5.299774      5.337757
  C      -2.003406     -6.700991      4.945186
  C      -3.126239     -7.096161      4.008617
  H      -2.027124     -7.358534      5.824197
  H      -1.015017     -6.852326      4.474676
  H      -4.057949     -7.192275      4.584788
  H      -2.928231     -8.059790      3.508764
  H      -6.589291     -5.183196      2.919571
  H      -5.896600     -6.152152      4.224537
  H      -4.658842     -5.395575      1.527772
  H      -4.971648     -7.043956      2.135137
  H      -1.206431     -4.526949      0.846161
  H      -2.961107     -4.427319      0.662516
  H      -1.310097     -6.263361      2.473693
  H      -2.459203     -6.758464      1.204360
  C      -0.510539     -2.142137      1.361967
  C      -1.876373     -2.232033      2.045551
  C      -3.015345     -1.649934      1.193851
  C      -2.930585     -0.129257      0.990804
  C      -4.182998      0.391012      0.334914
  C      -5.314178      0.709269      1.099179
  C      -6.498331      1.124818      0.494538
  C      -6.597883      1.236421     -0.903858
  C      -7.856121      1.673987     -1.547557
  C      -7.837915      2.461505     -2.712275
  C      -9.025083      2.871852     -3.317861
  C     -10.257664      2.502508     -2.773619
  C     -10.291583      1.720282     -1.616739
  C      -9.104194      1.311282     -1.010698
  C      -5.460559      0.921403     -1.667230
  C      -4.277961      0.506159     -1.058101
  C      -6.769963     -2.534233      3.352681
  C      -6.052987     -3.229615      4.513207
  C      -7.051098     -3.861927      5.492631
  C      -6.404256     -4.493455      6.732370
  C      -7.413782     -5.181461      7.612071
  C      -7.967648     -6.410653      7.226516
  C      -8.909214     -7.057911      8.020624
  C      -9.335825     -6.497738      9.238474
  C     -10.302657     -7.199009     10.109641
  C     -10.295000     -8.601239     10.211878
  C     -11.190126     -9.263921     11.050807
  C     -12.113878     -8.537672     11.806347
  C     -12.134218     -7.143797     11.712753
  C     -11.239507     -6.482463     10.873119
  C      -8.785745     -5.262320      9.619721
  C      -7.844428     -4.617726      8.818761
  C      -0.166681     -5.539965      6.831843
  C      -1.541835     -4.901974      6.630187
  C      -2.494837     -5.084100      7.828690
  C      -2.741087     -6.509830      8.347010
  C      -3.780645     -6.539925      9.440750
  C      -3.597165     -5.848781     10.647930
  C      -4.595854     -5.822061     11.618921
  C      -5.813493     -6.499580     11.426834
  C      -6.907492     -6.422068     12.418144
  C      -7.753531     -7.519694     12.651441
  C      -8.809448     -7.431109     13.556888
  C      -9.043361     -6.241707     14.250777
  C      -8.208319     -5.142805     14.033250
  C      -7.151389     -5.232457     13.127351
  C      -5.976724     -7.223619     10.236137
  C      -4.983276     -7.232785      9.260771
  H       0.254798     -2.675454      1.943135
  H      -0.206484     -1.088999      1.293191
  H      -0.526561     -2.545418      0.339632
  H      -1.825401     -1.647440      2.974040
  H      -3.967759     -1.881402      1.697354
  H      -3.047835     -2.143141      0.208714
  H      -2.052499      0.124524      0.378117
  H      -2.793566      0.355769      1.971857
  H      -5.260923      0.646739      2.189501
  H      -7.352955      1.397060      1.116449
  H      -6.881503      2.778399     -3.132188
  H      -8.987361      3.491216     -4.215629
  H     -11.186395      2.823347     -3.247940
  H     -11.249290      1.420240     -1.187548
  H      -9.143107      0.680550     -0.120625
  H      -5.509883      0.984210     -2.755720
  H      -3.410381      0.263743     -1.677325
  H      -7.407689     -3.227121      2.785291
  H      -6.051722     -2.075028      2.659905
  H      -7.420069     -1.740777      3.747913
  H      -5.473379     -2.474399      5.060220
  H      -7.665909     -4.613403      4.971175
  H      -7.751950     -3.073074      5.808272
  H      -5.876615     -3.716881      7.309017
  H      -5.636882     -5.220317      6.413528
  H      -7.652227     -6.870843      6.285561
  H      -9.329729     -8.008927      7.688570
  H      -9.559914     -9.177417      9.646389
  H     -11.160134    -10.352795     11.122512
  H     -12.813427     -9.054939     12.464964
  H     -12.855026     -6.567309     12.294863
  H     -11.276068     -5.394342     10.795262
  H      -9.065203     -4.825457     10.579788
  H      -7.414855     -3.669218      9.151678
  H       0.502738     -5.300834      5.993643
  H       0.280809     -5.134358      7.750257
  H      -0.208566     -6.631497      6.941783
  H      -1.382619     -3.819509      6.545491
  H      -2.081632     -4.481661      8.654380
  H      -3.459086     -4.623128      7.564667
  H      -1.792701     -6.934076      8.715578
  H      -3.093257     -7.165850      7.537441
  H      -2.658574     -5.320153     10.833348
  H      -4.424264     -5.280338     12.551071
  H      -7.577299     -8.456952     12.121135
  H      -9.457331     -8.294358     13.714791
  H      -9.873136     -6.170557     14.955892
  H      -8.386170     -4.206527     14.565711
  H      -6.521510     -4.359583     12.945143
  H      -6.919180     -7.735816     10.042901
  H      -5.156986     -7.774014      8.326986
  N      -2.971955     -2.508251      5.037681
  H      -2.911799     -1.615337      5.535759
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.313507559217
  N      -2.235262     -3.607142      2.472534
  C      -2.192180     -4.590893      1.388345
  C      -2.263798     -5.988789      1.966381
  N      -3.308958     -6.019707      3.017263
  C      -4.677201     -6.051116      2.450650
  C      -5.638327     -5.466121      3.466500
  N      -5.061282     -4.245056      4.034588
  Mo     -3.117279     -4.017366      4.182396
  N      -2.159116     -5.292776      5.334186
  C      -1.956310     -6.685641      4.927367
  C      -3.081209     -7.101335      4.002562
  H      -1.953539     -7.349730      5.801575
  H      -0.970091     -6.809113      4.444236
  H      -4.003174     -7.219130      4.590311
  H      -2.869385     -8.058447      3.495987
  H      -6.596309     -5.248204      2.970553
  H      -5.859441     -6.195980      4.266654
  H      -4.681420     -5.427182      1.547032
  H      -4.956969     -7.078962      2.163414
  H      -1.257311     -4.490982      0.815902
  H      -3.016652     -4.413270      0.674024
  H      -1.304905     -6.238792      2.439823
  H      -2.469057     -6.742061      1.187166
  C      -0.526206     -2.126622      1.380476
  C      -1.897904     -2.219061      2.052563
  C      -3.030362     -1.633341      1.195163
  C      -2.950101     -0.110238      1.009629
  C      -4.192697      0.409704      0.334868
  C      -5.345881      0.695834      1.078626
  C      -6.519495      1.113437      0.454997
  C      -6.585697      1.259258     -0.942232
  C      -7.832554      1.699928     -1.605803
  C      -7.795201      2.519118     -2.747938
  C      -8.972119      2.932308     -3.371439
  C     -10.213195      2.534133     -2.868277
  C     -10.266074      1.720125     -1.734247
  C      -9.089006      1.308379     -1.110157
  C      -5.426501      0.976042     -1.684818
  C      -4.254540      0.558515     -1.056767
  C      -6.782463     -2.583027      3.340723
  C      -6.068750     -3.259155      4.514596
  C      -7.067552     -3.885178      5.497049
  C      -6.423459     -4.496134      6.748509
  C      -7.433130     -5.178172      7.633130
  C      -7.998865     -6.402214      7.247989
  C      -8.936632     -7.047038      8.048571
  C      -9.348086     -6.488955      9.272568
  C     -10.310480     -7.187633     10.150918
  C     -10.309074     -8.590111     10.250046
  C     -11.201308     -9.250027     11.094349
  C     -12.115441     -8.520595     11.858239
  C     -12.129186     -7.126260     11.768038
  C     -11.237375     -6.467633     10.923338
  C      -8.787705     -5.258029      9.652877
  C      -7.849573     -4.616263      8.845705
  C      -0.158760     -5.519286      6.843930
  C      -1.537955     -4.893012      6.631588
  C      -2.498866     -5.082364      7.821878
  C      -2.784120     -6.514070      8.300328
  C      -3.806128     -6.549367      9.410898
  C      -3.607840     -5.861956     10.618025
  C      -4.591414     -5.844943     11.604501
  C      -5.808683     -6.527656     11.428307
  C      -6.890920     -6.455261     12.432981
  C      -7.736388     -7.552866     12.668963
  C      -8.783254     -7.466927     13.585096
  C      -9.007356     -6.281223     14.288511
  C      -8.172248     -5.182728     14.068904
  C      -7.125060     -5.269221     13.151393
  C      -5.985533     -7.249138     10.238096
  C      -5.006963     -7.249407      9.247917
  H       0.232596     -2.667347      1.963338
  H      -0.218688     -1.073758      1.322975
  H      -0.535147     -2.521063      0.354624
  H      -1.853848     -1.638700      2.983968
  H      -3.986988     -1.873983      1.686538
  H      -3.051192     -2.115725      0.204345
  H      -2.061448      0.155074      0.417472
  H      -2.835478      0.364690      1.998523
  H      -5.318983      0.607134      2.168137
  H      -7.392362      1.361049      1.061713
  H      -6.832735      2.858444     -3.135318
  H      -8.919817      3.576524     -4.250857
  H     -11.133761      2.857167     -3.356830
  H     -11.230353      1.397508     -1.337306
  H      -9.141857      0.653260     -0.238585
  H      -5.449438      1.066180     -2.772281
  H      -3.368881      0.341840     -1.659739
  H      -7.400301     -3.290683      2.769518
  H      -6.062141     -2.117443      2.654190
  H      -7.450945     -1.797890      3.721782
  H      -5.496634     -2.493818      5.055509
  H      -7.674607     -4.647953      4.983096
  H      -7.774990     -3.096499      5.797801
  H      -5.903116     -3.709542      7.318106
  H      -5.650732     -5.222835      6.442313
  H      -7.695848     -6.860918      6.302271
  H      -9.365178     -7.994514      7.716653
  H      -9.581441     -9.168539      9.677185
  H     -11.176562    -10.339277     11.163406
  H     -12.813216     -9.035809     12.520432
  H     -12.842662     -6.547340     12.356708
  H     -11.268835     -5.379144     10.847856
  H      -9.056101     -4.822372     10.616608
  H      -7.411734     -3.671549      9.178204
  H       0.516193     -5.271654      6.012653
  H       0.275946     -5.110917      7.767336
  H      -0.189630     -6.611426      6.951020
  H      -1.386228     -3.808980      6.550156
  H      -2.071348     -4.512181      8.662976
  H      -3.450340     -4.590790      7.566709
  H      -1.844083     -6.981915      8.637290
  H      -3.173271     -7.131000      7.477201
  H      -2.670003     -5.328059     10.791579
  H      -4.408950     -5.304887     12.535614
  H      -7.567881     -8.487337     12.131108
  H      -9.431203     -8.329959     13.744658
  H      -9.829782     -6.212399     15.002388
  H      -8.342856     -4.249058     14.608326
  H      -6.495366     -4.396547     12.967722
  H      -6.928261     -7.765045     10.056499
  H      -5.192850     -7.787267      8.314502
  N      -2.995403     -2.512037      5.044183
  H      -2.945452     -1.619581      5.544356
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.313385269569
  N      -2.240857     -3.643683      2.441113
  C      -2.202532     -4.653562      1.379568
  C      -2.241739     -6.036901      1.995227
  N      -3.275233     -6.053684      3.058790
  C      -4.648734     -6.119309      2.504937
  C      -5.610062     -5.524592      3.514415
  N      -5.054533     -4.273870      4.039462
  Mo     -3.111568     -4.013263      4.164745
  N      -2.140651     -5.245262      5.352951
  C      -1.906323     -6.642695      4.981282
  C      -3.020699     -7.107040      4.067477
  H      -1.897564     -7.280239      5.878358
  H      -0.915272     -6.760163      4.507488
  H      -3.939478     -7.232682      4.656670
  H      -2.785936     -8.069082      3.580985
  H      -6.581369     -5.345915      3.030005
  H      -5.799513     -6.237334      4.338254
  H      -4.669971     -5.516045      1.587738
  H      -4.916240     -7.157504      2.244337
  H      -1.282084     -4.549206      0.785733
  H      -3.044615     -4.508002      0.678893
  H      -1.273968     -6.259997      2.464146
  H      -2.446693     -6.814711      1.240381
  C      -0.536080     -2.198843      1.298766
  C      -1.901112     -2.265998      1.986849
  C      -3.039674     -1.684578      1.135423
  C      -2.948611     -0.162499      0.941797
  C      -4.193943      0.371849      0.281951
  C      -5.336122      0.659813      1.041852
  C      -6.508943      1.106098      0.436826
  C      -6.584693      1.281305     -0.956237
  C      -7.827237      1.764320     -1.598344
  C      -7.781722      2.615188     -2.716608
  C      -8.954780      3.071920     -3.316676
  C     -10.199928      2.686422     -2.813808
  C     -10.261015      1.840377     -1.703696
  C      -9.087854      1.385273     -1.102808
  C      -5.437204      0.993583     -1.715396
  C      -4.265833      0.546697     -1.106082
  C      -6.780584     -2.658999      3.265481
  C      -6.081850     -3.287165      4.475535
  C      -7.088434     -3.891917      5.463245
  C      -6.448822     -4.454826      6.739048
  C      -7.447331     -5.138342      7.636660
  C      -8.002291     -6.371357      7.263723
  C      -8.925230     -7.023805      8.075118
  C      -9.331576     -6.466572      9.300202
  C     -10.281075     -7.175545     10.185012
  C     -10.272072     -8.578838     10.271139
  C     -11.160026     -9.250886     11.109789
  C     -12.079827     -8.533160     11.877959
  C     -12.102201     -7.138334     11.800007
  C     -11.210899     -6.466571     10.964573
  C      -8.782815     -5.227593      9.670049
  C      -7.859415     -4.577363      8.851975
  C      -0.167170     -5.417839      6.900407
  C      -1.556116     -4.825238      6.657592
  C      -2.545240     -5.041550      7.818665
  C      -2.807499     -6.476911      8.295180
  C      -3.826696     -6.528181      9.409924
  C      -3.657112     -5.810465     10.603284
  C      -4.639451     -5.817526     11.591250
  C      -5.830632     -6.546991     11.426935
  C      -6.914790     -6.494907     12.431770
  C      -7.740845     -7.607376     12.666428
  C      -8.789360     -7.538928     13.582111
  C      -9.030735     -6.359274     14.289578
  C      -8.216434     -5.245663     14.069241
  C      -7.170218     -5.312841     13.149123
  C      -5.980138     -7.295823     10.249790
  C      -4.998442     -7.280541      9.262324
  H       0.222141     -2.738902      1.882940
  H      -0.217295     -1.150541      1.221182
  H      -0.559631     -2.608981      0.279359
  H      -1.842257     -1.667105      2.906069
  H      -3.991914     -1.915657      1.641317
  H      -3.077876     -2.175073      0.148676
  H      -2.062217      0.093761      0.342617
  H      -2.821468      0.312219      1.929389
  H      -5.300972      0.551839      2.129488
  H      -7.372574      1.357467      1.055119
  H      -6.815681      2.945333     -3.102894
  H      -8.896009      3.740760     -4.177345
  H     -11.117229      3.043889     -3.284166
  H     -11.228805      1.527482     -1.307547
  H      -9.146355      0.706273     -0.249821
  H      -5.468520      1.106468     -2.800504
  H      -3.387880      0.330917     -1.720488
  H      -7.357935     -3.398942      2.693054
  H      -6.050368     -2.191762      2.590398
  H      -7.483843     -1.885199      3.604716
  H      -5.529056     -2.497169      5.001188
  H      -7.680004     -4.676799      4.964872
  H      -7.805964     -3.100124      5.729639
  H      -5.953669     -3.639935      7.290501
  H      -5.658590     -5.168667      6.454941
  H      -7.704798     -6.832045      6.317445
  H      -9.344630     -7.977201      7.748871
  H      -9.541846     -9.146773      9.690933
  H     -11.129270    -10.340503     11.169591
  H     -12.777730     -9.058541     12.532046
  H     -12.824810     -6.569582     12.388254
  H     -11.248775     -5.377861     10.897680
  H      -9.047068     -4.788655     10.632981
  H      -7.429963     -3.628416      9.181493
  H       0.516259     -5.161048      6.079098
  H       0.240667     -4.992532      7.828228
  H      -0.174045     -6.509747      7.015683
  H      -1.430425     -3.737407      6.576463
  H      -2.161804     -4.453414      8.668174
  H      -3.503093     -4.582005      7.530761
  H      -1.860711     -6.938490      8.624252
  H      -3.194185     -7.095876      7.471739
  H      -2.742218     -5.235817     10.767642
  H      -4.478887     -5.254321     12.512600
  H      -7.557257     -8.536882     12.124827
  H      -9.423385     -8.412681     13.741394
  H      -9.853805     -6.304463     15.003753
  H      -8.404334     -4.315419     14.608785
  H      -6.556455     -4.429485     12.963600
  H      -6.901556     -7.852167     10.077820
  H      -5.163436     -7.843311      8.339814
  N      -3.011335     -2.484822      4.985916
  H      -2.972889     -1.581937      5.468254
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.313659524767
  N      -2.253243     -3.623538      2.454586
  C      -2.214983     -4.618145      1.379532
  C      -2.245923     -6.009655      1.975907
  N      -3.272719     -6.048385      3.044547
  C      -4.648969     -6.119821      2.499520
  C      -5.607614     -5.540030      3.520786
  N      -5.054321     -4.292470      4.054896
  Mo     -3.113798     -4.021679      4.177356
  N      -2.125162     -5.258914      5.343895
  C      -1.883190     -6.649997      4.950249
  C      -3.002898     -7.110897      4.040170
  H      -1.853956     -7.303998      5.832470
  H      -0.897973     -6.747561      4.459735
  H      -3.915642     -7.248526      4.635968
  H      -2.766559     -8.066578      3.541889
  H      -6.580487     -5.358116      3.039892
  H      -5.793844     -6.259637      4.339370
  H      -4.680149     -5.509131      1.587580
  H      -4.909796     -7.157817      2.231729
  H      -1.295874     -4.504797      0.784825
  H      -3.060148     -4.466011      0.683624
  H      -1.274822     -6.232938      2.437241
  H      -2.448531     -6.777898      1.210777
  C      -0.548961     -2.151788      1.345692
  C      -1.919730     -2.238877      2.020166
  C      -3.053083     -1.659428      1.159826
  C      -2.970234     -0.136077      0.974903
  C      -4.207626      0.394272      0.298083
  C      -5.364417      0.672371      1.039557
  C      -6.530134      1.112517      0.416963
  C      -6.584383      1.290207     -0.976963
  C      -7.819951      1.764269     -1.638451
  C      -7.761461      2.612838     -2.757875
  C      -8.927271      3.061741     -3.377578
  C     -10.177946      2.671431     -2.892563
  C     -10.251807      1.827998     -1.781289
  C      -9.085856      1.380202     -1.161185
  C      -5.422707      1.011829     -1.717620
  C      -4.258284      0.571858     -1.090452
  C      -6.782266     -2.661318      3.313271
  C      -6.080232     -3.312895      4.508145
  C      -7.086513     -3.934991      5.485455
  C      -6.450472     -4.527243      6.749969
  C      -7.462655     -5.196525      7.643003
  C      -8.042841     -6.416841      7.266487
  C      -8.979728     -7.051175      8.077096
  C      -9.373284     -6.488030      9.304293
  C     -10.332438     -7.179390     10.192374
  C     -10.339514     -8.581874     10.290441
  C     -11.226700     -9.236305     11.143901
  C     -12.129127     -8.501340     11.916562
  C     -12.136032     -7.107145     11.826276
  C     -11.246979     -6.453530     10.974354
  C      -8.798667     -5.261427      9.675938
  C      -7.863585     -4.628777      8.857872
  C      -0.141888     -5.424265      6.888602
  C      -1.532105     -4.834202      6.646654
  C      -2.509258     -5.039231      7.820393
  C      -2.802770     -6.476972      8.269298
  C      -3.817988     -6.530095      9.386718
  C      -3.628529     -5.835488     10.590728
  C      -4.605758     -5.838656     11.583372
  C      -5.810288     -6.544988     11.415688
  C      -6.886868     -6.488904     12.427876
  C      -7.722321     -7.594518     12.662126
  C      -8.762023     -7.523224     13.587607
  C      -8.987537     -6.345425     14.303289
  C      -8.163280     -5.238725     14.084634
  C      -7.124286     -5.310032     13.156893
  C      -5.979282     -7.272478     10.227625
  C      -5.004753     -7.256593      9.233053
  H       0.210092     -2.688482      1.931828
  H      -0.241066     -1.099602      1.280197
  H      -0.558772     -2.553210      0.322494
  H      -1.874775     -1.648954      2.945731
  H      -4.009671     -1.899909      1.651118
  H      -3.073119     -2.143600      0.169868
  H      -2.077959      0.128032      0.387807
  H      -2.858031      0.336431      1.965380
  H      -5.345762      0.561547      2.127220
  H      -7.405057      1.356032      1.022428
  H      -6.790997      2.946630     -3.129679
  H      -8.858656      3.728261     -4.239086
  H     -11.089768      3.022952     -3.377795
  H     -11.223912      1.511013     -1.399290
  H      -9.154564      0.703512     -0.307328
  H      -5.437324      1.126358     -2.802910
  H      -3.369449      0.362447     -1.691234
  H      -7.365853     -3.388513      2.730250
  H      -6.055405     -2.182771      2.642988
  H      -7.480809     -1.891405      3.670495
  H      -5.525353     -2.532991      5.046651
  H      -7.682893     -4.707184      4.973018
  H      -7.801157     -3.146689      5.769839
  H      -5.932611     -3.731142      7.308482
  H      -5.676883     -5.257320      6.456911
  H      -7.752616     -6.881429      6.319644
  H      -9.422039     -7.994169      7.750246
  H      -9.620518     -9.163990      9.710599
  H     -11.207664    -10.325574     11.213088
  H     -12.824508     -9.012520     12.584303
  H     -12.844292     -6.524723     12.418217
  H     -11.272306     -5.364952     10.899410
  H      -9.052848     -4.820959     10.641260
  H      -7.414177     -3.688223      9.186083
  H       0.539620     -5.172310      6.064121
  H       0.268693     -4.992520      7.812236
  H      -0.147615     -6.514852      7.011536
  H      -1.405441     -3.747087      6.560012
  H      -2.094446     -4.479889      8.674821
  H      -3.458240     -4.546613      7.556805
  H      -1.865411     -6.964702      8.586389
  H      -3.203345     -7.069504      7.433050
  H      -2.702209     -5.280549     10.758813
  H      -4.428838     -5.293561     12.512488
  H      -7.550675     -8.523425     12.116027
  H      -9.403127     -8.391561     13.745628
  H      -9.804369     -6.288060     15.024509
  H      -8.336490     -4.310757     14.632848
  H      -6.503424     -4.431092     12.973448
  H      -6.912785     -7.807034     10.051541
  H      -5.185512     -7.799058      8.301274
  N      -3.018082     -2.501350      5.014935
  H      -2.984626     -1.602191      5.504219
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.313713631800
  N      -2.256115     -3.603967      2.465011
  C      -2.221237     -4.593850      1.386040
  C      -2.267921     -5.987471      1.975961
  N      -3.300088     -6.022519      3.039289
  C      -4.674396     -6.079568      2.488087
  C      -5.632222     -5.495362      3.507535
  N      -5.068788     -4.256383      4.050688
  Mo     -3.127363     -4.002544      4.182827
  N      -2.154746     -5.252829      5.347392
  C      -1.921467     -6.643347      4.946483
  C      -3.043404     -7.091177      4.032312
  H      -1.893345     -7.304349      5.822769
  H      -0.937371     -6.741372      4.453525
  H      -3.959038     -7.222590      4.626134
  H      -2.814123     -8.047236      3.531541
  H      -6.600076     -5.299790      3.021458
  H      -5.831059     -6.216047      4.321719
  H      -4.695592     -5.465047      1.578367
  H      -4.942780     -7.114144      2.214807
  H      -1.298054     -4.487615      0.796416
  H      -3.061677     -4.431036      0.686652
  H      -1.300936     -6.220402      2.441388
  H      -2.472154     -6.750669      1.206226
  C      -0.543308     -2.130339      1.370401
  C      -1.918413     -2.219005      2.036231
  C      -3.045620     -1.640895      1.166353
  C      -2.961485     -0.118570      0.974779
  C      -4.194184      0.407607      0.286618
  C      -5.358420      0.683824      1.017353
  C      -6.522126      1.112602      0.383221
  C      -6.566790      1.280778     -1.012360
  C      -7.801607      1.737238     -1.687587
  C      -7.741895      2.576201     -2.814296
  C      -8.906629      3.006439     -3.449066
  C     -10.157433      2.606099     -2.972578
  C     -10.232448      1.772152     -1.854268
  C      -9.067587      1.343298     -1.218892
  C      -5.397317      1.006029     -1.741880
  C      -4.235047      0.577186     -1.103181
  C      -6.791215     -2.609594      3.329707
  C      -6.084866     -3.272288      4.515138
  C      -7.086521     -3.894882      5.496186
  C      -6.444197     -4.500014      6.751388
  C      -7.453802     -5.170849      7.646053
  C      -8.053164     -6.378413      7.258984
  C      -8.986612     -7.013530      8.072885
  C      -9.357226     -6.463475      9.313573
  C     -10.312078     -7.156466     10.204791
  C     -10.337202     -8.560157     10.280661
  C     -11.218408     -9.216239     11.139352
  C     -12.094946     -8.481563     11.941408
  C     -12.082475     -7.085938     11.874599
  C     -11.201824     -6.431116     11.015331
  C      -8.763165     -5.249361      9.695328
  C      -7.831188     -4.616379      8.874119
  C      -0.172196     -5.435949      6.886600
  C      -1.558710     -4.835214      6.651295
  C      -2.533069     -5.041104      7.827860
  C      -2.826122     -6.482149      8.267619
  C      -3.838676     -6.545551      9.386345
  C      -3.640744     -5.867775     10.598772
  C      -4.611058     -5.884216     11.597761
  C      -5.816206     -6.589650     11.429338
  C      -6.883144     -6.552525     12.452090
  C      -7.711095     -7.665314     12.679771
  C      -8.742390     -7.612030     13.615660
  C      -8.968722     -6.444449     14.347664
  C      -8.151725     -5.330751     14.136340
  C      -7.120248     -5.384697     13.199159
  C      -5.993580     -7.299386     10.231607
  C      -5.027130     -7.268191      9.229839
  H       0.213404     -2.665786      1.960793
  H      -0.236811     -1.077631      1.306810
  H      -0.546705     -2.531965      0.347232
  H      -1.880008     -1.629769      2.962281
  H      -4.006208     -1.879253      1.650408
  H      -3.056965     -2.128648      0.178018
  H      -2.066276      0.141821      0.390438
  H      -2.854135      0.359949      1.962902
  H      -5.347604      0.578004      2.105638
  H      -7.403673      1.352106      0.980622
  H      -6.771603      2.916928     -3.180199
  H      -8.837206      3.665649     -4.316100
  H     -11.068501      2.942568     -3.469784
  H     -11.204523      1.447241     -1.478861
  H      -9.137312      0.672921     -0.360209
  H      -5.404819      1.111517     -2.828165
  H      -3.341198      0.367139     -1.696269
  H      -7.380184     -3.330544      2.744266
  H      -6.067382     -2.127047      2.658941
  H      -7.485430     -1.840327      3.696777
  H      -5.520717     -2.499437      5.054129
  H      -7.692651     -4.659578      4.984113
  H      -7.793961     -3.104561      5.792519
  H      -5.916400     -3.712273      7.312440
  H      -5.676250     -5.233999      6.450642
  H      -7.780656     -6.832119      6.301671
  H      -9.444993     -7.946598      7.740028
  H      -9.637001     -9.143127      9.679086
  H     -11.213883    -10.306731     11.190158
  H     -12.783782     -8.993672     12.615252
  H     -12.767257     -6.503086     12.492766
  H     -11.211663     -5.341068     10.959601
  H      -8.999324     -4.821763     10.671057
  H      -7.364546     -3.686332      9.208313
  H       0.507894     -5.187299      6.059835
  H       0.245804     -5.009606      7.809444
  H      -0.186213     -6.526985      7.006791
  H      -1.425785     -3.748742      6.568887
  H      -2.114859     -4.487678      8.684336
  H      -3.482281     -4.545155      7.570566
  H      -1.888032     -6.970365      8.581462
  H      -3.224830     -7.068719      7.426403
  H      -2.712094     -5.317195     10.768936
  H      -4.426110     -5.354024     12.533910
  H      -7.539395     -8.587015     12.121385
  H      -9.377617     -8.485769     13.767626
  H      -9.779777     -6.401255     15.076364
  H      -8.324430     -4.410756     14.698039
  H      -6.506636     -4.499424     13.021479
  H      -6.928523     -7.831458     10.055713
  H      -5.212357     -7.799503      8.292484
  N      -3.021038     -2.486715      5.027870
  H      -2.980996     -1.589975      5.521142
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.313820245664
  N      -2.243990     -3.581765      2.471345
  C      -2.203134     -4.568762      1.390240
  C      -2.237884     -5.963354      1.978455
  N      -3.268047     -6.008255      3.042729
  C      -4.642824     -6.072676      2.493745
  C      -5.603826     -5.498475      3.515942
  N      -5.048173     -4.258838      4.066383
  Mo     -3.108748     -3.987361      4.190592
  N      -2.128357     -5.231438      5.352443
  C      -1.882996     -6.619123      4.948422
  C      -3.001579     -7.075852      4.034287
  H      -1.842896     -7.284443      5.820734
  H      -0.900278     -6.701781      4.449940
  H      -3.916996     -7.215898      4.625734
  H      -2.762198     -8.028533      3.531961
  H      -6.571484     -5.304658      3.028303
  H      -5.801273     -6.222302      4.327470
  H      -4.667714     -5.453000      1.587580
  H      -4.904532     -7.107508      2.215237
  H      -1.281785     -4.454937      0.799209
  H      -3.047370     -4.412050      0.694030
  H      -1.268664     -6.187988      2.443293
  H      -2.435704     -6.727819      1.208263
  C      -0.542376     -2.089395      1.385102
  C      -1.919318     -2.193545      2.044862
  C      -3.048310     -1.630554      1.166526
  C      -2.976364     -0.108607      0.968444
  C      -4.208614      0.409490      0.273687
  C      -5.377804      0.681520      0.998552
  C      -6.540991      1.102949      0.358996
  C      -6.580445      1.268100     -1.037225
  C      -7.814567      1.716502     -1.718921
  C      -7.752138      2.552521     -2.847735
  C      -8.915044      2.976118     -3.490233
  C     -10.166610      2.571826     -3.019299
  C     -10.244279      1.740726     -1.899062
  C      -9.081270      1.318499     -1.255960
  C      -5.406433      0.997490     -1.760829
  C      -4.244536      0.576178     -1.116500
  C      -6.767553     -2.611901      3.346014
  C      -6.070860     -3.282678      4.532240
  C      -7.080634     -3.914097      5.500005
  C      -6.446699     -4.535207      6.751823
  C      -7.465850     -5.179086      7.655623
  C      -8.098083     -6.373363      7.279511
  C      -9.041142     -6.979479      8.104637
  C      -9.386170     -6.414961      9.346381
  C     -10.350972     -7.081026     10.246814
  C     -10.416847     -8.483663     10.317018
  C     -11.306657     -9.117452     11.183100
  C     -12.151498     -8.361014     11.999160
  C     -12.098872     -6.966310     11.937955
  C     -11.209394     -6.333769     11.070888
  C      -8.758582     -5.214652      9.716794
  C      -7.819604     -4.608739      8.883641
  C      -0.157975     -5.408221      6.905916
  C      -1.544560     -4.812026      6.661045
  C      -2.527724     -5.029960      7.828300
  C      -2.832178     -6.478232      8.234414
  C      -3.846425     -6.562903      9.350316
  C      -3.641713     -5.918100     10.579242
  C      -4.608827     -5.955906     11.580623
  C      -5.818147     -6.650584     11.398650
  C      -6.876365     -6.637380     12.430633
  C      -7.704491     -7.753898     12.637617
  C      -8.724886     -7.724387     13.586487
  C      -8.940964     -6.576356     14.351469
  C      -8.125292     -5.458272     14.159650
  C      -7.104360     -5.488993     13.210239
  C      -6.003782     -7.326731     10.182618
  C      -5.040287     -7.273832      9.178407
  H       0.219398     -2.611013      1.981356
  H      -0.250221     -1.032886      1.318227
  H      -0.534962     -2.495391      0.363656
  H      -1.892153     -1.601934      2.969626
  H      -4.009496     -1.876198      1.645391
  H      -3.047672     -2.123445      0.180765
  H      -2.081497      0.155667      0.385248
  H      -2.874545      0.375489      1.954516
  H      -5.370803      0.577306      2.087063
  H      -7.426435      1.338048      0.952330
  H      -6.781037      2.895651     -3.209092
  H      -8.843808      3.632841     -4.358927
  H     -11.076446      2.903046     -3.522240
  H     -11.217048      1.412585     -1.528336
  H      -9.152867      0.649958     -0.396041
  H      -5.410836      1.098899     -2.847495
  H      -3.347816      0.367710     -1.705764
  H      -7.339107     -3.331710      2.741899
  H      -6.038998     -2.112528      2.692819
  H      -7.476081     -1.855040      3.711475
  H      -5.514378     -2.512648      5.083214
  H      -7.689352     -4.668221      4.975439
  H      -7.784701     -3.123578      5.804058
  H      -5.895983     -3.758926      7.306767
  H      -5.697271     -5.287892      6.449719
  H      -7.844079     -6.839135      6.322916
  H      -9.529923     -7.900453      7.781357
  H      -9.741495     -9.084354      9.704827
  H     -11.333846    -10.207731     11.229068
  H     -12.846514     -8.855594     12.679616
  H     -12.760231     -6.366762     12.565613
  H     -11.188592     -5.243738     11.019356
  H      -8.975087     -4.777095     10.692709
  H      -7.326818     -3.688821      9.209074
  H       0.525558     -5.163656      6.080787
  H       0.255919     -4.976445      7.827904
  H      -0.171755     -6.498477      7.032560
  H      -1.416305     -3.724896      6.582959
  H      -2.112866     -4.494105      8.697187
  H      -3.472761     -4.525035      7.573703
  H      -1.899274     -6.982567      8.537938
  H      -3.230155     -7.038815      7.375032
  H      -2.709393     -5.377933     10.761895
  H      -4.416628     -5.452871     12.530104
  H      -7.539905     -8.661190     12.054077
  H      -9.360653     -8.600122     13.722257
  H      -9.744018     -6.551427     15.089837
  H      -8.290482     -4.553133     14.747086
  H      -6.492497     -4.599508     13.048090
  H      -6.942373     -7.849785      9.996790
  H      -5.230544     -7.779811      8.228184
  N      -3.013969     -2.471181      5.036861
  H      -2.981721     -1.575963      5.533254
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.313930010849
  N      -2.253775     -3.566405      2.473502
  C      -2.221446     -4.558891      1.396788
  C      -2.245928     -5.950246      1.993448
  N      -3.268376     -5.992366      3.065561
  C      -4.646482     -6.067894      2.526497
  C      -5.603571     -5.490005      3.550004
  N      -5.052435     -4.240764      4.082866
  Mo     -3.114164     -3.959437      4.197904
  N      -2.131735     -5.191910      5.368778
  C      -1.871501     -6.578220      4.969267
  C      -2.989701     -7.051191      4.063434
  H      -1.817336     -7.240197      5.844042
  H      -0.891005     -6.649938      4.464832
  H      -3.902022     -7.194478      4.659128
  H      -2.743363     -8.005035      3.566721
  H      -6.576300     -5.308458      3.067999
  H      -5.789093     -6.206401      4.370859
  H      -4.680586     -5.455158      1.615720
  H      -4.904947     -7.106125      2.257830
  H      -1.307384     -4.444895      0.794748
  H      -3.074239     -4.409042      0.709856
  H      -1.272203     -6.167736      2.452226
  H      -2.446144     -6.720535      1.229666
  C      -0.546968     -2.086025      1.380201
  C      -1.925941     -2.181584      2.037439
  C      -3.051463     -1.623074      1.151441
  C      -2.975294     -0.103048      0.940609
  C      -4.202174      0.412447      0.234168
  C      -5.377730      0.685431      0.948668
  C      -6.536059      1.103874      0.298613
  C      -6.564200      1.265599     -1.098327
  C      -7.793528      1.709543     -1.791520
  C      -7.723444      2.545905     -2.919765
  C      -8.881713      2.964711     -3.573677
  C     -10.136113      2.554932     -3.115139
  C     -10.221333      1.723591     -1.995601
  C      -9.062991      1.306333     -1.340913
  C      -5.383722      0.995591     -1.811372
  C      -4.226650      0.576959     -1.156504
  C      -6.768549     -2.603754      3.336700
  C      -6.078211     -3.261189      4.534075
  C      -7.090290     -3.884203      5.503983
  C      -6.455673     -4.495108      6.759755
  C      -7.470944     -5.128778      7.674843
  C      -8.133499     -6.306013      7.297868
  C      -9.068718     -6.905257      8.136212
  C      -9.373937     -6.352801      9.394004
  C     -10.331477     -7.014654     10.305549
  C     -10.438351     -8.416334     10.339238
  C     -11.325432     -9.047519     11.209762
  C     -12.126223     -8.289706     12.067913
  C     -12.031906     -6.896166     12.044449
  C     -11.145145     -6.266081     11.172829
  C      -8.715995     -5.169159      9.765258
  C      -7.786285     -4.568589      8.917910
  C      -0.177196     -5.352944      6.943177
  C      -1.566537     -4.768713      6.683675
  C      -2.563108     -5.004942      7.835092
  C      -2.879886     -6.461421      8.199323
  C      -3.886283     -6.576692      9.319692
  C      -3.678224     -5.956184     10.560574
  C      -4.633540     -6.031897     11.571188
  C      -5.834160     -6.741037     11.386637
  C      -6.878787     -6.769239     12.431834
  C      -7.684282     -7.904613     12.624980
  C      -8.690560     -7.915000     13.589155
  C      -8.915386     -6.788832     14.383392
  C      -8.123357     -5.651752     14.204453
  C      -7.116259     -5.642708     13.240021
  C      -6.023423     -7.390969     10.157080
  C      -5.071627     -7.301028      9.144462
  H       0.212272     -2.603796      1.982955
  H      -0.252501     -1.030676      1.304811
  H      -0.537793     -2.500910      0.362421
  H      -1.899275     -1.582593      2.957296
  H      -4.015018     -1.863021      1.629001
  H      -3.048585     -2.124077      0.169713
  H      -2.076850      0.153700      0.359553
  H      -2.877617      0.389749      1.922807
  H      -5.379355      0.584715      2.037605
  H      -7.426767      1.339118      0.883982
  H      -6.750204      2.892912     -3.271481
  H      -8.804775      3.621815     -4.441682
  H     -11.042387      2.882282     -3.626982
  H     -11.196331      1.391445     -1.634472
  H      -9.140117      0.637367     -0.481692
  H      -5.379345      1.094861     -2.898251
  H      -3.324864      0.368513     -1.738019
  H      -7.319681     -3.334022      2.726413
  H      -6.037305     -2.096473      2.692612
  H      -7.493772     -1.856141      3.688190
  H      -5.526069     -2.484813      5.080370
  H      -7.700187     -4.640688      4.984136
  H      -7.792929     -3.090245      5.802342
  H      -5.900203     -3.715332      7.304946
  H      -5.708858     -5.252265      6.463595
  H      -7.910671     -6.763851      6.329884
  H      -9.582450     -7.812000      7.812176
  H      -9.797395     -9.019591      9.693649
  H     -11.385171    -10.137340     11.225967
  H     -12.819337     -8.782361     12.751713
  H     -12.658647     -6.295165     12.705532
  H     -11.093273     -5.176178     11.150299
  H      -8.901496     -4.741130     10.751571
  H      -7.268773     -3.662880      9.243982
  H       0.511627     -5.106066      6.123225
  H       0.225607     -4.914828      7.867033
  H      -0.183437     -6.442687      7.073618
  H      -1.448019     -3.680021      6.611509
  H      -2.156004     -4.489941      8.720045
  H      -3.502884     -4.490063      7.580543
  H      -1.950159     -6.985303      8.479477
  H      -3.288048     -6.987942      7.323067
  H      -2.752155     -5.406610     10.746623
  H      -4.438094     -5.547641     12.529739
  H      -7.512410     -8.795473     12.018492
  H      -9.308581     -8.804913     13.714684
  H      -9.707938     -6.795125     15.133302
  H      -8.296443     -4.762829     14.813901
  H      -6.523077     -4.738662     13.089057
  H      -6.956127     -7.923979      9.969551
  H      -5.264297     -7.788636      8.185264
  N      -3.024090     -2.437359      5.034016
  H      -2.994898     -1.540424      5.527515
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.314006846039
  N      -2.241837     -3.553920      2.474445
  C      -2.212496     -4.552859      1.403112
  C      -2.229988     -5.940934      2.008197
  N      -3.249112     -5.979391      3.083690
  C      -4.628056     -6.064171      2.548397
  C      -5.585477     -5.482233      3.569199
  N      -5.039181     -4.225400      4.088701
  Mo     -3.102036     -3.935985      4.201609
  N      -2.120539     -5.158846      5.382832
  C      -1.847739     -6.544290      4.988954
  C      -2.963949     -7.030112      4.088300
  H      -1.786125     -7.201488      5.867610
  H      -0.867435     -6.610590      4.483565
  H      -3.874424     -7.173688      4.686623
  H      -2.712793     -7.986178      3.598198
  H      -6.560648     -5.311099      3.088756
  H      -5.763948     -6.192636      4.396896
  H      -4.667483     -5.458637      1.632951
  H      -4.883222     -7.105453      2.288233
  H      -1.302447     -4.439060      0.795067
  H      -3.069341     -4.409473      0.720095
  H      -1.253778     -6.152472      2.464316
  H      -2.430438     -6.716554      1.249902
  C      -0.537699     -2.080914      1.367540
  C      -1.915588     -2.171377      2.027925
  C      -3.043207     -1.617869      1.141740
  C      -2.969808     -0.098841      0.922336
  C      -4.199717      0.408044      0.214343
  C      -5.375961      0.679012      0.928446
  C      -6.536774      1.088671      0.277223
  C      -6.566950      1.243268     -1.120421
  C      -7.799088      1.677446     -1.814771
  C      -7.735187      2.511218     -2.945335
  C      -8.896566      2.920155     -3.599937
  C     -10.147987      2.503054     -3.139705
  C     -10.227062      1.674438     -2.017723
  C      -9.065572      1.266971     -1.362353
  C      -5.385571      0.976414     -1.833114
  C      -4.225971      0.566445     -1.177059
  C      -6.754164     -2.599869      3.316038
  C      -6.069254     -3.242900      4.524626
  C      -7.084517     -3.856427      5.496950
  C      -6.452857     -4.456620      6.758665
  C      -7.468163     -5.074445      7.684589
  C      -8.167115     -6.229955      7.306502
  C      -9.099387     -6.817394      8.155786
  C      -9.363786     -6.277440      9.428301
  C     -10.319753     -6.929217     10.349347
  C     -10.485035     -8.325927     10.342965
  C     -11.378331     -8.947056     11.213996
  C     -12.126593     -8.184735     12.114382
  C     -11.972437     -6.796627     12.133218
  C     -11.079407     -6.176286     11.261005
  C      -8.669723     -5.114747      9.800551
  C      -7.744708     -4.523957      8.941286
  C      -0.185221     -5.306958      6.984480
  C      -1.576103     -4.734209      6.705417
  C      -2.589929     -4.985658      7.837225
  C      -2.921699     -6.447273      8.164106
  C      -3.924555     -6.587703      9.284997
  C      -3.718524     -5.986469     10.535795
  C      -4.666477     -6.095645     11.550598
  C      -5.857438     -6.819124     11.359553
  C      -6.893481     -6.885419     12.411477
  C      -7.675945     -8.038902     12.589937
  C      -8.671659     -8.086486     13.563927
  C      -8.909751     -6.979998     14.381467
  C      -8.141922     -5.824573     14.215629
  C      -7.144666     -5.778491     13.242003
  C      -6.046025     -7.446243     10.118374
  C      -5.101025     -7.324594      9.102757
  H       0.222292     -2.593938      1.973314
  H      -0.243308     -1.026173      1.283154
  H      -0.530314     -2.504021      0.353192
  H      -1.886577     -1.566762      2.944157
  H      -4.005450     -1.856542      1.623123
  H      -3.043105     -2.123913      0.162497
  H      -2.072776      0.156243      0.338411
  H      -2.872790      0.399925      1.901481
  H      -5.376099      0.584617      2.017913
  H      -7.428081      1.323093      0.862057
  H      -6.764473      2.864052     -3.298250
  H      -8.824553      3.575520     -4.469731
  H     -11.056714      2.822715     -3.652064
  H     -11.199643      1.337001     -1.655000
  H      -9.137649      0.600299     -0.500825
  H      -5.382018      1.072332     -2.920316
  H      -3.323213      0.361338     -1.758286
  H      -7.291670     -3.339747      2.705338
  H      -6.020603     -2.091119      2.675846
  H      -7.490136     -1.856623      3.654091
  H      -5.521537     -2.459612      5.065345
  H      -7.694942     -4.615609      4.981688
  H      -7.786108     -3.058496      5.787277
  H      -5.891497     -3.674212      7.293989
  H      -5.711111     -5.221130      6.470577
  H      -7.977391     -6.679716      6.327841
  H      -9.641813     -7.706035      7.828812
  H      -9.884919     -8.934968      9.664582
  H     -11.483960    -10.033383     11.197484
  H     -12.825476     -8.669692     12.797823
  H     -12.557881     -6.191388     12.827623
  H     -10.983623     -5.089236     11.270581
  H      -8.823591     -4.695323     10.795703
  H      -7.200124     -3.634947      9.268351
  H       0.511603     -5.058416      6.171903
  H       0.203052     -4.861514      7.910958
  H      -0.184301     -6.395994      7.119997
  H      -1.465593     -3.644183      6.639069
  H      -2.193550     -4.489796      8.737895
  H      -3.522223     -4.460070      7.577716
  H      -1.996060     -6.987950      8.426495
  H      -3.337926     -6.943567      7.273755
  H      -2.799525     -5.427163     10.727201
  H      -4.472945     -5.625863     12.516767
  H      -7.493626     -8.914379     11.964194
  H      -9.271388     -8.990287     13.679224
  H      -9.695148     -7.015063     15.137956
  H      -8.326836     -4.949994     14.842071
  H      -6.569332     -4.861138     13.102400
  H      -6.972440     -7.988546      9.926085
  H      -5.293206     -7.795603      8.135218
  N      -3.017885     -2.408882      5.029155
  H      -2.992431     -1.510457      5.520119
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.314043624714
  N      -2.212172     -3.569792      2.465468
  C      -2.167953     -4.573740      1.399044
  C      -2.182057     -5.959592      2.009818
  N      -3.208054     -5.999397      3.078565
  C      -4.582463     -6.093403      2.533634
  C      -5.550592     -5.513765      3.545616
  N      -5.014226     -4.253066      4.065399
  Mo     -3.079255     -3.951714      4.189521
  N      -2.096496     -5.165559      5.379823
  C      -1.816232     -6.551840      4.994248
  C      -2.925074     -7.045193      4.088725
  H      -1.759511     -7.203531      5.878014
  H      -0.831834     -6.619588      4.497304
  H      -3.837895     -7.188961      4.682892
  H      -2.668609     -8.002773      3.604207
  H      -6.523153     -5.349435      3.057861
  H      -5.731253     -6.223804      4.373357
  H      -4.619685     -5.491658      1.615636
  H      -4.830127     -7.137024      2.275270
  H      -1.253282     -4.456946      0.798517
  H      -3.018722     -4.437704      0.706912
  H      -1.207675     -6.164445      2.472652
  H      -2.373533     -6.739081      1.253174
  C      -0.521603     -2.093207      1.342728
  C      -1.893441     -2.186196      2.014838
  C      -3.030044     -1.632504      1.141099
  C      -2.960065     -0.112656      0.924184
  C      -4.202810      0.393683      0.238028
  C      -5.363152      0.672679      0.974349
  C      -6.535140      1.084153      0.344459
  C      -6.592908      1.232299     -1.052835
  C      -7.836301      1.670704     -1.724038
  C      -7.791548      2.500030     -2.858732
  C      -8.964124      2.913309     -3.490173
  C     -10.208011      2.505387     -3.002030
  C     -10.268139      1.681276     -1.875562
  C      -9.095351      1.269291     -1.243468
  C      -5.427302      0.956877     -1.788132
  C      -4.256408      0.545263     -1.153450
  C      -6.735094     -2.640575      3.274372
  C      -6.053507     -3.274807      4.489933
  C      -7.072905     -3.889332      5.457221
  C      -6.450989     -4.481811      6.726950
  C      -7.474790     -5.089360      7.650642
  C      -8.181578     -6.240222      7.273026
  C      -9.119806     -6.820156      8.120947
  C      -9.383523     -6.277362      9.392277
  C     -10.345093     -6.922108     10.313158
  C     -10.527864     -8.316764     10.302619
  C     -11.428344     -8.929665     11.171907
  C     -12.166592     -8.161624     12.075519
  C     -11.994145     -6.775874     12.100009
  C     -11.094021     -6.163566     11.229418
  C      -8.682238     -5.118243      9.763419
  C      -7.750661     -4.535332      8.905762
  C      -0.168472     -5.302202      6.993817
  C      -1.559002     -4.733946      6.702970
  C      -2.578855     -4.979042      7.830305
  C      -2.909085     -6.437702      8.170531
  C      -3.917196     -6.567820      9.287912
  C      -3.721533     -5.947912     10.531253
  C      -4.675378     -6.046814     11.541613
  C      -5.862038     -6.777297     11.352427
  C      -6.905330     -6.833000     12.397974
  C      -7.681621     -7.988349     12.589209
  C      -8.684211     -8.025828     13.556622
  C      -8.935247     -6.907394     14.353779
  C      -8.172499     -5.750546     14.175521
  C      -7.168370     -5.714337     13.208471
  C      -6.041199     -7.421497     10.118683
  C      -5.089468     -7.311618      9.108036
  H       0.244372     -2.603898      1.942881
  H      -0.230372     -1.037914      1.254405
  H      -0.522020     -2.517849      0.328991
  H      -1.857582     -1.582343      2.931664
  H      -3.986446     -1.872641      1.633356
  H      -3.041831     -2.136742      0.160891
  H      -2.072363      0.144318      0.327060
  H      -2.848788      0.383432      1.903051
  H      -5.341614      0.584493      2.064056
  H      -7.413198      1.326497      0.945908
  H      -6.826565      2.846279     -3.233246
  H      -8.906691      3.565344     -4.363580
  H     -11.125462      2.828622     -3.496268
  H     -11.234772      1.351181     -1.490858
  H      -9.153070      0.606543     -0.377794
  H      -5.444659      1.049339     -2.875500
  H      -3.365779      0.335674     -1.751561
  H      -7.271156     -3.384781      2.667787
  H      -6.000111     -2.136399      2.632505
  H      -7.472032     -1.895266      3.605539
  H      -5.513862     -2.486072      5.030766
  H      -7.675413     -4.653603      4.940036
  H      -7.780426     -3.093052      5.737740
  H      -5.891173     -3.697254      7.260825
  H      -5.710212     -5.250164      6.448601
  H      -7.993932     -6.692656      6.295250
  H      -9.666784     -7.705197      7.791836
  H      -9.934285     -8.931496      9.623687
  H     -11.546907    -10.014589     11.151893
  H     -12.871755     -8.640294     12.756932
  H     -12.570207     -6.165750     12.798084
  H     -10.984980     -5.077899     11.243769
  H      -8.834017     -4.695888     10.757471
  H      -7.200684     -3.649808      9.233000
  H       0.531762     -5.060213      6.182250
  H       0.214211     -4.846861      7.917752
  H      -0.166224     -6.389857      7.140100
  H      -1.449643     -3.644022      6.630713
  H      -2.189582     -4.473701      8.728951
  H      -3.510582     -4.457452      7.559786
  H      -1.982923     -6.971935      8.444484
  H      -3.320600     -6.945306      7.284331
  H      -2.806402     -5.381429     10.719660
  H      -4.491345     -5.561676     12.502070
  H      -7.488896     -8.872360     11.978696
  H      -9.278683     -8.931749     13.683303
  H      -9.726408     -6.934459     15.104494
  H      -8.367787     -4.866784     14.785701
  H      -6.595897     -4.796863     13.058382
  H      -6.965087     -7.968346      9.927569
  H      -5.274839     -7.794868      8.145166
  N      -3.009054     -2.421714      5.013126
  H      -2.991851     -1.521828      5.501749
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.314069736334
  N      -2.174935     -3.564037      2.463502
  C      -2.112676     -4.564991      1.395442
  C      -2.126409     -5.952359      2.002203
  N      -3.162875     -6.001237      3.060034
  C      -4.531118     -6.101871      2.501176
  C      -5.512898     -5.529698      3.504814
  N      -4.987752     -4.268051      4.033286
  Mo     -3.055756     -3.956786      4.178347
  N      -2.077235     -5.168305      5.374661
  C      -1.785510     -6.551843      4.987152
  C      -2.883786     -7.048190      4.069809
  H      -1.732251     -7.205997      5.868439
  H      -0.796399     -6.612396      4.498641
  H      -3.800984     -7.197129      4.655719
  H      -2.619369     -8.003587      3.585292
  H      -6.480755     -5.368237      3.006477
  H      -5.699635     -6.242736      4.328617
  H      -4.562559     -5.498648      1.584012
  H      -4.770102     -7.146324      2.238057
  H      -1.190935     -4.442643      0.806996
  H      -2.955037     -4.431175      0.692298
  H      -1.155749     -6.153349      2.474488
  H      -2.305386     -6.730484      1.241091
  C      -0.497634     -2.066216      1.347094
  C      -1.867992     -2.176016      2.019253
  C      -3.010362     -1.629499      1.149090
  C      -2.955331     -0.108157      0.938467
  C      -4.208726      0.389071      0.265391
  C      -5.362987      0.660139      1.014010
  C      -6.544869      1.061948      0.396473
  C      -6.619107      1.207534     -1.000260
  C      -7.873219      1.634923     -1.658425
  C      -7.847552      2.460778     -2.796216
  C      -9.030236      2.863571     -3.415416
  C     -10.265421      2.448243     -2.911748
  C     -10.306618      1.627230     -1.782133
  C      -9.123691      1.225715     -1.162327
  C      -5.459694      0.939249     -1.748045
  C      -4.278815      0.537616     -1.125698
  C      -6.722482     -2.668863      3.241497
  C      -6.035722     -3.298462      4.456453
  C      -7.052309     -3.919926      5.422585
  C      -6.431166     -4.511285      6.693168
  C      -7.458891     -5.097657      7.626856
  C      -8.194456     -6.233805      7.258997
  C      -9.138744     -6.790029      8.116765
  C      -9.382044     -6.236209      9.387431
  C     -10.352158     -6.853150     10.318142
  C     -10.572506     -8.242373     10.314681
  C     -11.478900     -8.828308     11.196293
  C     -12.185448     -8.038476     12.106481
  C     -11.974850     -6.657970     12.124846
  C     -11.070484     -6.072539     11.240436
  C      -8.650569     -5.092827      9.748796
  C      -7.711685     -4.534988      8.882826
  C      -0.165985     -5.299221      7.009909
  C      -1.554320     -4.734335      6.703495
  C      -2.584255     -4.976197      7.823023
  C      -2.916924     -6.434233      8.163432
  C      -3.933420     -6.564988      9.273114
  C      -3.750087     -5.942295     10.516923
  C      -4.710233     -6.045732     11.520903
  C      -5.890171     -6.784968     11.324765
  C      -6.938615     -6.850777     12.364822
  C      -7.703000     -8.014544     12.552516
  C      -8.711380     -8.062056     13.513483
  C      -8.980099     -6.945405     14.307295
  C      -8.227443     -5.781142     14.134429
  C      -7.217572     -5.734812     13.173797
  C      -6.057413     -7.430775     10.090134
  C      -5.100353     -7.314896      9.085319
  H       0.274047     -2.570673      1.945240
  H      -0.217931     -1.007587      1.262255
  H      -0.493977     -2.487371      0.331892
  H      -1.837736     -1.576449      2.939232
  H      -3.963330     -1.880307      1.641974
  H      -3.019236     -2.129834      0.166892
  H      -2.075009      0.159530      0.335223
  H      -2.840568      0.384467      1.918672
  H      -5.329131      0.572425      2.103444
  H      -7.418207      1.297988      1.007220
  H      -6.889441      2.812489     -3.183083
  H      -8.987529      3.513037     -4.291530
  H     -11.190776      2.763159     -3.396520
  H     -11.266297      1.291125     -1.385444
  H      -9.166787      0.565000     -0.294304
  H      -5.490024      1.028791     -2.835353
  H      -3.393581      0.332827     -1.733382
  H      -7.259322     -3.415552      2.638440
  H      -5.991840     -2.163161      2.595932
  H      -7.460058     -1.925086      3.574558
  H      -5.502425     -2.505698      4.997856
  H      -7.651207     -4.686015      4.903900
  H      -7.763218     -3.126672      5.703248
  H      -5.859822     -3.729620      7.219113
  H      -5.700422     -5.290925      6.417762
  H      -8.025592     -6.693464      6.281161
  H      -9.708181     -7.663213      7.793824
  H     -10.002572     -8.875624      9.632422
  H     -11.626246     -9.909786     11.181189
  H     -12.894286     -8.496261     12.798329
  H     -12.522715     -6.030656     12.830190
  H     -10.931474     -4.990255     11.251812
  H      -8.784552     -4.663443     10.742478
  H      -7.138817     -3.661291      9.203090
  H       0.541355     -5.061060      6.203335
  H       0.207315     -4.837298      7.934413
  H      -0.163525     -6.386060      7.163053
  H      -1.445387     -3.644473      6.629906
  H      -2.201763     -4.470426      8.724316
  H      -3.513173     -4.453625      7.544456
  H      -1.992307     -6.966444      8.446099
  H      -3.320783     -6.944241      7.275410
  H      -2.839218     -5.370844     10.710869
  H      -4.535612     -5.559411     12.482454
  H      -7.495656     -8.897078     11.944824
  H      -9.295945     -8.974618     13.638245
  H      -9.775837     -6.980355     15.052846
  H      -8.435794     -4.899229     14.742961
  H      -6.653395     -4.811753     13.026718
  H      -6.976208     -7.984152      9.893723
  H      -5.275773     -7.800629      8.121761
  N      -3.001417     -2.428481      5.006671
  H      -2.994023     -1.529529      5.497218
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.314093408744
  N      -2.163442     -3.568319      2.462189
  C      -2.095416     -4.569272      1.394597
  C      -2.115637     -5.956675      2.000824
  N      -3.158413     -6.004151      3.052497
  C      -4.523820     -6.100791      2.485871
  C      -5.509764     -5.527213      3.484821
  N      -4.984322     -4.267522      4.018247
  Mo     -3.052108     -3.961427      4.172767
  N      -2.080319     -5.175792      5.372082
  C      -1.792789     -6.560781      4.986323
  C      -2.887467     -7.052936      4.062462
  H      -1.748556     -7.214408      5.868096
  H      -0.800796     -6.626388      4.504258
  H      -3.808028     -7.200088      4.643571
  H      -2.623591     -8.008479      3.578041
  H      -6.474202     -5.362239      2.980984
  H      -5.703597     -6.241129      4.306262
  H      -4.548428     -5.496384      1.569369
  H      -4.764036     -7.144302      2.220117
  H      -1.169299     -4.448472      0.812737
  H      -2.932481     -4.434100      0.685255
  H      -1.148276     -6.160011      2.478943
  H      -2.291709     -6.734008      1.238211
  C      -0.488590     -2.066446      1.346112
  C      -1.857699     -2.179533      2.020003
  C      -3.002374     -1.633373      1.152762
  C      -2.947902     -0.112242      0.940550
  C      -4.205380      0.384635      0.275041
  C      -5.352174      0.664466      1.031839
  C      -6.538270      1.065345      0.421803
  C      -6.624379      1.201211     -0.975192
  C      -7.883192      1.627439     -1.625073
  C      -7.865657      2.444141     -2.769561
  C      -9.052886      2.846148     -3.380559
  C     -10.284587      2.439210     -2.861746
  C     -10.317712      1.627186     -1.725357
  C      -9.130255      1.226450     -1.113829
  C      -5.472388      0.924065     -1.731264
  C      -4.287304      0.523329     -1.116445
  C      -6.716874     -2.667990      3.220927
  C      -6.032842     -3.297108      4.437725
  C      -7.051318     -3.919386      5.401264
  C      -6.431849     -4.500103      6.677624
  C      -7.458263     -5.093098      7.608198
  C      -8.177455     -6.240722      7.243746
  C      -9.121236     -6.801804      8.098943
  C      -9.381412     -6.240890      9.362950
  C     -10.352259     -6.861547     10.290001
  C     -10.555824     -8.253221     10.296045
  C     -11.463107     -8.842779     11.174341
  C     -12.187640     -8.054142     12.071380
  C     -11.994426     -6.670985     12.079619
  C     -11.088990     -6.082057     11.198608
  C      -8.666047     -5.086395      9.720975
  C      -7.727001     -4.524299      8.857984
  C      -0.172410     -5.312527      7.009482
  C      -1.558751     -4.743579      6.702147
  C      -2.589803     -4.981783      7.822226
  C      -2.921891     -6.438494      8.169968
  C      -3.937845     -6.563888      9.281188
  C      -3.748256     -5.942323     10.524424
  C      -4.706828     -6.039386     11.530275
  C      -5.892177     -6.770247     11.336685
  C      -6.938912     -6.826335     12.379277
  C      -7.715459     -7.981969     12.567504
  C      -8.720581     -8.020004     13.532399
  C      -8.973191     -6.902122     14.329713
  C      -8.208510     -5.745948     14.156134
  C      -7.202190     -5.708926     13.191481
  C      -6.066121     -7.416172     10.102744
  C      -5.110067     -7.306755      9.095716
  H       0.284665     -2.571253      1.942005
  H      -0.210490     -1.007247      1.263407
  H      -0.485743     -2.485087      0.329843
  H      -1.826863     -1.581652      2.941106
  H      -3.953686     -1.883410      1.648959
  H      -3.014585     -2.134666      0.171125
  H      -2.071106      0.154745      0.331898
  H      -2.826910      0.381019      1.919707
  H      -5.309352      0.583873      2.121550
  H      -7.405610      1.308125      1.038429
  H      -6.910147      2.789459     -3.168485
  H      -9.016357      3.488493     -4.262157
  H     -11.213455      2.753608     -3.340085
  H     -11.274665      1.297484     -1.316851
  H      -9.167258      0.572704     -0.240312
  H      -5.512122      1.005573     -2.818902
  H      -3.408182      0.311039     -1.730387
  H      -7.257204     -3.413673      2.619695
  H      -5.984610     -2.166229      2.574035
  H      -7.451276     -1.920613      3.552987
  H      -5.501264     -2.503699      4.980040
  H      -7.642056     -4.691834      4.882763
  H      -7.768785     -3.129371      5.674213
  H      -5.872101     -3.710288      7.203844
  H      -5.691124     -5.272720      6.408091
  H      -7.995895     -6.706139      6.270848
  H      -9.677348     -7.684366      7.777888
  H      -9.972638     -8.885098      9.623714
  H     -11.597391     -9.926036     11.166640
  H     -12.897452     -8.514818     12.760295
  H     -12.556717     -6.044424     12.774165
  H     -10.964010     -4.998013     11.201847
  H      -8.812986     -4.649836     10.709741
  H      -7.167714     -3.640842      9.175728
  H       0.536197     -5.076150      6.203493
  H       0.201151     -4.851447      7.934338
  H      -0.172993     -6.399373      7.162557
  H      -1.446528     -3.654086      6.628441
  H      -2.207564     -4.472275      8.721516
  H      -3.518758     -4.460606      7.541684
  H      -1.997040     -6.968817      8.455191
  H      -3.325676     -6.954029      7.285169
  H      -2.833194     -5.376864     10.716379
  H      -4.527291     -5.553927     12.491339
  H      -7.520044     -8.865439     11.957299
  H      -9.314845     -8.926083     13.657844
  H      -9.766203     -6.929555     15.078515
  H      -8.404391     -4.863185     14.767609
  H      -6.627688     -4.792294     13.044280
  H      -6.988648     -7.964471      9.908865
  H      -5.290488     -7.791848      8.132739
  N      -2.997967     -2.433953      5.002605
  H      -2.990274     -1.535558      5.494138
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.314101345894
  N      -2.156445     -3.567688      2.463748
  C      -2.089841     -4.568820      1.396446
  C      -2.112728     -5.955944      2.002997
  N      -3.155727     -6.001656      3.054683
  C      -4.521457     -6.095587      2.488323
  C      -5.505945     -5.519932      3.487510
  N      -4.978270     -4.260851      4.020473
  Mo     -3.045340     -3.959186      4.174523
  N      -2.075123     -5.174844      5.373637
  C      -1.790903     -6.560757      4.988722
  C      -2.886314     -7.051133      4.064650
  H      -1.748222     -7.214268      5.870765
  H      -0.799031     -6.628339      4.506639
  H      -3.807233     -7.197458      4.645865
  H      -2.623721     -8.006840      3.579907
  H      -6.470157     -5.353347      2.983708
  H      -5.700896     -6.233228      4.309166
  H      -4.544717     -5.490935      1.571890
  H      -4.763802     -7.138576      2.222608
  H      -1.163248     -4.449967      0.814880
  H      -2.926508     -4.432635      0.686793
  H      -1.145816     -6.160827      2.481451
  H      -2.289850     -6.733123      1.240438
  C      -0.483809     -2.065364      1.344382
  C      -1.851330     -2.179002      2.021269
  C      -2.998057     -1.634163      1.155656
  C      -2.943012     -0.113940      0.937651
  C      -4.203444      0.381871      0.277191
  C      -5.344714      0.669012      1.039651
  C      -6.534627      1.066237      0.434691
  C      -6.630222      1.191223     -0.962742
  C      -7.893547      1.612153     -1.607336
  C      -7.883803      2.418855     -2.758997
  C      -9.075162      2.815457     -3.365513
  C     -10.303280      2.412847     -2.834996
  C     -10.328673      1.610686     -1.691400
  C      -9.137116      1.215441     -1.084360
  C      -5.483572      0.907423     -1.724428
  C      -4.294736      0.510152     -1.114701
  C      -6.707238     -2.655710      3.225177
  C      -6.024895     -3.288937      4.440745
  C      -7.044973     -3.911549      5.402256
  C      -6.426630     -4.494170      6.678320
  C      -7.453669     -5.087854      7.607435
  C      -8.177918     -6.230884      7.238898
  C      -9.124050     -6.790756      8.092158
  C      -9.380874     -6.234173      9.358833
  C     -10.356298     -6.852780     10.282306
  C     -10.569934     -8.242979     10.280747
  C     -11.483354     -8.830481     11.154067
  C     -12.204076     -8.041325     12.053727
  C     -12.001147     -6.659581     12.069246
  C     -11.089467     -6.072741     11.193263
  C      -8.659340     -5.085019      9.721602
  C      -7.718978     -4.523089      8.859853
  C      -0.167574     -5.312908      7.010516
  C      -1.553782     -4.743450      6.703710
  C      -2.584892     -4.984428      7.822654
  C      -2.915538     -6.442215      8.166517
  C      -3.932454     -6.570047      9.276532
  C      -3.745298     -5.947884     10.519766
  C      -4.706246     -6.043533     11.523416
  C      -5.891449     -6.774258     11.327935
  C      -6.941186     -6.827207     12.367731
  C      -7.719591     -7.981631     12.556235
  C      -8.726543     -8.017103     13.519316
  C      -8.979814     -6.897523     14.313997
  C      -8.214519     -5.741958     14.139140
  C      -7.206015     -5.707691     13.176710
  C      -6.061920     -7.422504     10.094676
  C      -5.103921     -7.313712      9.089489
  H       0.291126     -2.569885      1.938353
  H      -0.206484     -1.005980      1.261444
  H      -0.482999     -2.483586      0.327947
  H      -1.818713     -1.580811      2.942028
  H      -3.948200     -1.881467      1.655380
  H      -3.013377     -2.139005      0.175881
  H      -2.069254      0.149822      0.323211
  H      -2.815838      0.382778      1.914306
  H      -5.294731      0.596121      2.129612
  H      -7.397658      1.314081      1.055325
  H      -6.931043      2.760615     -3.167427
  H      -9.044611      3.450064     -4.252931
  H     -11.235373      2.723026     -3.309810
  H     -11.282815      1.284297     -1.273749
  H      -9.168206      0.568938     -0.205238
  H      -5.530860      0.980027     -2.812401
  H      -3.420282      0.291403     -1.733031
  H      -7.250378     -3.398310      2.622690
  H      -5.973997     -2.154609      2.578908
  H      -7.439100     -1.906671      3.559193
  H      -5.492214     -2.497477      4.984854
  H      -7.635112     -4.683126      4.881853
  H      -7.762593     -3.121786      5.675416
  H      -5.867074     -3.705190      7.206001
  H      -5.685805     -5.266430      6.407670
  H      -7.999326     -6.693451      6.264071
  H      -9.684634     -7.669025      7.767243
  H      -9.990923     -8.875559      9.605442
  H     -11.625710     -9.912665     11.140092
  H     -12.918598     -8.500464     12.738795
  H     -12.561123     -6.032360     12.765083
  H     -10.957729     -4.989471     11.201618
  H      -8.803944     -4.651266     10.712032
  H      -7.156345     -3.642729      9.180520
  H       0.541267     -5.075312      6.205089
  H       0.205787     -4.853116      7.936121
  H      -0.168214     -6.399988      7.161929
  H      -1.441999     -3.653841      6.631370
  H      -2.203788     -4.476226      8.723137
  H      -3.514270     -4.463928      7.542546
  H      -1.990625     -6.972568      8.451495
  H      -3.317744     -6.956265      7.279930
  H      -2.830809     -5.381860     10.713084
  H      -4.528677     -5.557085     12.484336
  H      -7.523605     -8.866526     11.948263
  H      -9.322041     -8.922280     13.645138
  H      -9.774381     -6.922875     15.061260
  H      -8.411180     -4.857818     14.748376
  H      -6.631029     -4.791565     13.028527
  H      -6.983872     -7.971186      9.899306
  H      -5.282355     -7.799553      8.126559
  N      -2.987920     -2.431934      5.004512
  H      -2.978108     -1.533786      5.496515
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.314105568942
  N      -2.148841     -3.568766      2.461973
  C      -2.076532     -4.570920      1.396175
  C      -2.096675     -5.957219      2.004598
  N      -3.142081     -6.004998      3.053912
  C      -4.506261     -6.104228      2.484610
  C      -5.494662     -5.530357      3.480844
  N      -4.972794     -4.268105      4.012210
  Mo     -3.041142     -3.960725      4.170948
  N      -2.070278     -5.171538      5.374414
  C      -1.779796     -6.556779      4.991762
  C      -2.871055     -7.052501      4.065618
  H      -1.736628     -7.209322      5.874638
  H      -0.786578     -6.620594      4.511946
  H      -3.792708     -7.202164      4.644895
  H      -2.603434     -8.007451      3.582196
  H      -6.458593     -5.368248      2.975077
  H      -5.688285     -6.242786      4.303551
  H      -4.529340     -5.500864      1.567271
  H      -4.744510     -7.148419      2.219988
  H      -1.148793     -4.450069      0.816745
  H      -2.911797     -4.438419      0.684179
  H      -1.130388     -6.158318      2.485945
  H      -2.269232     -6.736056      1.242675
  C      -0.478189     -2.065014      1.341789
  C      -1.845213     -2.179730      2.019392
  C      -2.992589     -1.635729      1.153957
  C      -2.936659     -0.115987      0.932681
  C      -4.200213      0.380265      0.278672
  C      -5.334848      0.674850      1.048154
  C      -6.528392      1.071537      0.449961
  C      -6.634313      1.188475     -0.947427
  C      -7.901490      1.608607     -1.585004
  C      -7.898435      2.408018     -2.741749
  C      -9.093366      2.803616     -3.341886
  C     -10.318436      2.407253     -2.799760
  C     -10.337189      1.612401     -1.650952
  C      -9.142072      1.218165     -1.050319
  C      -5.494169      0.897417     -1.716131
  C      -4.301723      0.500686     -1.113200
  C      -6.705923     -2.670971      3.209741
  C      -6.023713     -3.298976      4.428045
  C      -7.043639     -3.922741      5.388962
  C      -6.425957     -4.499993      6.667860
  C      -7.453595     -5.089430      7.598956
  C      -8.181588     -6.231025      7.233461
  C      -9.128517     -6.786295      8.088832
  C      -9.382452     -6.226468      9.354645
  C     -10.359339     -6.840078     10.279825
  C     -10.578287     -8.229415     10.280529
  C     -11.493399     -8.812085     11.155369
  C     -12.210369     -8.018888     12.054398
  C     -12.001980     -6.637891     12.067788
  C     -11.088653     -6.055914     11.190310
  C      -8.657192     -5.078741      9.714401
  C      -7.716041     -4.521336      8.850565
  C      -0.168374     -5.303071      7.017933
  C      -1.554749     -4.736980      6.705514
  C      -2.588984     -4.979134      7.821076
  C      -2.923067     -6.437138      8.159957
  C      -3.939978     -6.566451      9.269938
  C      -3.753610     -5.943947     10.513109
  C      -4.713875     -6.041530     11.517129
  C      -5.897811     -6.774563     11.322238
  C      -6.946807     -6.829327     12.362654
  C      -7.724166     -7.984520     12.550930
  C      -8.730765     -8.021311     13.514301
  C      -8.984897     -6.902301     14.309452
  C      -8.220871     -5.745851     14.134766
  C      -7.212664     -5.710298     13.172090
  C      -6.067397     -7.423179     10.089015
  C      -5.109989     -7.312595      9.083478
  H       0.297489     -2.569399      1.934930
  H      -0.201664     -1.005367      1.259361
  H      -0.477777     -2.482650      0.325090
  H      -1.812683     -1.581349      2.939971
  H      -3.942232     -1.881127      1.655527
  H      -3.009568     -2.142795      0.175373
  H      -2.065870      0.145488      0.313020
  H      -2.803266      0.382337      1.907684
  H      -5.276723      0.608140      2.138095
  H      -7.386069      1.325233      1.075633
  H      -6.947957      2.744895     -3.159437
  H      -9.067917      3.432576     -4.233463
  H     -11.253299      2.716729     -3.269561
  H     -11.288960      1.290926     -1.224160
  H      -9.168149      0.577177     -0.167022
  H      -5.549594      0.963861     -2.804113
  H      -3.432529      0.276061     -1.736817
  H      -7.246155     -3.416485      2.608258
  H      -5.973486     -2.169182      2.563255
  H      -7.440311     -1.923122      3.540978
  H      -5.494924     -2.504369      4.971384
  H      -7.629606     -4.698003      4.869391
  H      -7.764882     -3.135018      5.658399
  H      -5.866957     -3.708682      7.192642
  H      -5.684947     -5.273355      6.400727
  H      -8.005486     -6.696522      6.259619
  H      -9.691562     -7.663769      7.766110
  H     -10.002323     -8.865223      9.605714
  H     -11.639916     -9.893742     11.143004
  H     -12.926054     -8.474333     12.740721
  H     -12.558953     -6.007386     12.763036
  H     -10.952841     -4.973135     11.197093
  H      -8.799178     -4.642550     10.704117
  H      -7.150773     -3.641755      9.168773
  H       0.542803     -5.065279      6.214611
  H       0.200752     -4.840816      7.944016
  H      -0.167099     -6.389885      7.171077
  H      -1.445362     -3.647195      6.632214
  H      -2.208876     -4.473955      8.723600
  H      -3.516898     -4.456718      7.539880
  H      -1.999487     -6.971040      8.442847
  H      -3.326506     -6.947198      7.271597
  H      -2.839965     -5.376547     10.706357
  H      -4.536533     -5.555303     12.478198
  H      -7.527648     -8.868970     11.942422
  H      -9.325663     -8.926954     13.639759
  H      -9.779364     -6.928664     15.056796
  H      -8.418338     -4.862108     14.744319
  H      -6.639071     -4.793345     13.023614
  H      -6.988374     -7.973713      9.894215
  H      -5.287667     -7.799027      8.120735
  N      -2.991048     -2.432255      4.999103
  H      -2.985654     -1.533673      5.490378
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.314107519364
  N      -2.140011     -3.569712      2.461536
  C      -2.063374     -4.571826      1.396129
  C      -2.085527     -5.958120      2.004567
  N      -3.134412     -6.006003      3.050424
  C      -4.496880     -6.104170      2.476842
  C      -5.488162     -5.530878      3.470504
  N      -4.967638     -4.269195      4.004660
  Mo     -3.036199     -3.962675      4.168272
  N      -2.067693     -5.173840      5.373390
  C      -1.778030     -6.559606      4.991975
  C      -2.866881     -7.054153      4.062335
  H      -1.738815     -7.212049      5.875175
  H      -0.783357     -6.624877      4.515440
  H      -3.790353     -7.203987      4.638537
  H      -2.598132     -8.008846      3.579020
  H      -6.450420     -5.368061      2.961767
  H      -5.684523     -6.243990      4.291984
  H      -4.516770     -5.499876      1.560029
  H      -4.734743     -7.148016      2.210537
  H      -1.133421     -4.450940      0.820258
  H      -2.895866     -4.439683      0.680814
  H      -1.120918     -6.159136      2.489262
  H      -2.255375     -6.737012      1.242088
  C      -0.472087     -2.062677      1.341137
  C      -1.838335     -2.179987      2.019820
  C      -2.987155     -1.637027      1.155633
  C      -2.932279     -0.117529      0.932317
  C      -4.199298      0.377421      0.284120
  C      -5.328290      0.678238      1.059479
  C      -6.525337      1.072983      0.466982
  C      -6.640504      1.181771     -0.930332
  C      -7.911321      1.599923     -1.561947
  C      -7.914832      2.392146     -2.723638
  C      -9.113153      2.785783     -3.318273
  C     -10.335147      2.394662     -2.765535
  C     -10.347394      1.607104     -1.611617
  C      -9.148881      1.214804     -1.016534
  C      -5.505937      0.884613     -1.704931
  C      -4.310042      0.489740     -1.107739
  C      -6.701987     -2.673609      3.200902
  C      -6.019507     -3.300775      4.419538
  C      -7.039509     -3.924706      5.380352
  C      -6.421976     -4.501443      6.659583
  C      -7.450231     -5.089189      7.591037
  C      -8.178210     -6.231278      7.227168
  C      -9.126533     -6.784214      8.082554
  C      -9.381991     -6.221401      9.346694
  C     -10.360757     -6.832118     10.271850
  C     -10.579960     -8.221397     10.276466
  C     -11.496282     -8.801212     11.151969
  C     -12.214435     -8.005115     12.047503
  C     -12.005904     -6.624116     12.056870
  C     -11.091135     -6.045038     11.178932
  C      -8.656410     -5.073434      9.705049
  C      -7.713701     -4.518504      8.841308
  C      -0.167220     -5.305141      7.018854
  C      -1.553452     -4.739284      6.705027
  C      -2.588559     -4.981173      7.819924
  C      -2.920667     -6.438873      8.162406
  C      -3.939870     -6.566146      9.270546
  C      -3.756378     -5.940918     10.512807
  C      -4.718771     -6.036740     11.515005
  C      -5.902169     -6.770448     11.319049
  C      -6.953197     -6.823804     12.357368
  C      -7.730820     -7.978804     12.545677
  C      -8.739840     -8.014245     13.506529
  C      -8.995936     -6.894111     14.299451
  C      -8.231409     -5.737920     14.125022
  C      -7.220973     -5.703671     13.164648
  C      -6.068870     -7.421491     10.086783
  C      -5.109243     -7.312995      9.083207
  H       0.304888     -2.566809      1.932798
  H      -0.197077     -1.002533      1.260005
  H      -0.472041     -2.478864      0.323848
  H      -1.805969     -1.582187      2.940811
  H      -3.935896     -1.882045      1.659121
  H      -3.005467     -2.145559      0.177836
  H      -2.064550      0.143397      0.308108
  H      -2.793992      0.381895      1.906067
  H      -5.262886      0.617903      2.149382
  H      -7.378433      1.331652      1.096865
  H      -6.966695      2.725066     -3.149704
  H      -9.092710      3.409166     -4.213889
  H     -11.272663      2.702666     -3.230997
  H     -11.296759      1.289868     -1.176400
  H      -9.170032      0.579462     -0.129023
  H      -5.568523      0.945006     -2.792877
  H      -3.445275      0.260462     -1.735801
  H      -7.244516     -3.418975      2.601327
  H      -5.969712     -2.173894      2.552615
  H      -7.434494     -1.923896      3.532082
  H      -5.491514     -2.505536      4.962714
  H      -7.624687     -4.700583      4.860779
  H      -7.761427     -3.137444      5.649288
  H      -5.862474     -3.710041      7.183669
  H      -5.681729     -5.275419      6.392626
  H      -8.001154     -6.699160      6.254656
  H      -9.689439     -7.662134      7.760854
  H     -10.003099     -8.859367      9.604475
  H     -11.642807     -9.882886     11.142854
  H     -12.931023     -8.458378     12.734313
  H     -12.563910     -5.991301     12.749238
  H     -10.954922     -4.962316     11.182823
  H      -8.799097     -4.635230     10.693743
  H      -7.148151     -3.638824      9.158652
  H       0.544889     -5.066761      6.216527
  H       0.200718     -4.843320      7.945613
  H      -0.165946     -6.392015      7.171367
  H      -1.444139     -3.649516      6.631616
  H      -2.210199     -4.473276      8.721653
  H      -3.517133     -4.460998      7.536708
  H      -1.996890     -6.970543      8.448803
  H      -3.321326     -6.952513      7.274903
  H      -2.843173     -5.373191     10.706996
  H      -4.543456     -5.548729     12.475540
  H      -7.532916     -8.864093     11.938871
  H      -9.335075     -8.919713     13.631800
  H      -9.792148     -6.919417     15.044958
  H      -8.430349     -4.853369     14.732898
  H      -6.647240     -4.786803     13.016110
  H      -6.989043     -7.973057      9.891214
  H      -5.284570     -7.801867      8.121272
  N      -2.988093     -2.434618      4.997274
  H      -2.983743     -1.536357      5.489139
124
Coordinates from ORCA-job /scratch/magstr/orcajob__5658502-bUTu/orca E -6457.314108004074
  N      -2.142530     -3.568164      2.462895
  C      -2.067148     -4.568804      1.396053
  C      -2.088998     -5.955884      2.002773
  N      -3.137373     -6.004926      3.049137
  C      -4.500118     -6.102499      2.476134
  C      -5.490826     -5.530257      3.470935
  N      -4.970299     -4.268770      4.005546
  Mo     -3.038790     -3.963014      4.169163
  N      -2.069792     -5.175364      5.372675
  C      -1.780245     -6.560725      4.989624
  C      -2.869363     -7.054248      4.059724
  H      -1.740567     -7.214299      5.871922
  H      -0.785807     -6.625240      4.512502
  H      -3.792712     -7.205133      4.635805
  H      -2.600413     -8.008246      3.575127
  H      -6.453545     -5.367484      2.963037
  H      -5.686185     -6.243976      4.292118
  H      -4.520441     -5.497234      1.559961
  H      -4.738127     -7.146081      2.208916
  H      -1.137766     -4.447461      0.819379
  H      -2.900388     -4.435682      0.681787
  H      -1.124143     -6.157450      2.486731
  H      -2.259275     -6.733895      1.239498
  C      -0.473160     -2.059914      1.346105
  C      -1.840252     -2.178041      2.023084
  C      -2.987894     -1.634363      1.157793
  C      -2.932359     -0.114878      0.934564
  C      -4.198467      0.380114      0.284681
  C      -5.328327      0.682103      1.058343
  C      -6.524598      1.076367      0.463962
  C      -6.638055      1.183624     -0.933629
  C      -7.908052      1.601109     -1.567329
  C      -7.910010      2.391791     -2.730089
  C      -9.107521      2.784726     -3.326802
  C     -10.330257      2.394438     -2.775131
  C     -10.344057      1.608502     -1.620130
  C      -9.146348      1.216909     -1.022974
  C      -5.502594      0.885430     -1.706482
  C      -4.307529      0.490951     -1.107431
  C      -6.704889     -2.673272      3.202563
  C      -6.021828     -3.300363      4.420886
  C      -7.041304     -3.924226      5.382283
  C      -6.423080     -4.501302      6.661148
  C      -7.451033     -5.090115      7.592307
  C      -8.178270     -6.232501      7.227879
  C      -9.126183     -6.786456      8.083092
  C      -9.381929     -6.224248      9.347435
  C     -10.359986     -6.836195     10.272547
  C     -10.576523     -8.225866     10.277846
  C     -11.491534     -8.806967     11.153914
  C     -12.210937     -8.011724     12.049225
  C     -12.005074     -6.630329     12.057802
  C     -11.091726     -6.049955     11.179222
  C      -8.656996     -5.076094      9.706458
  C      -7.714598     -4.520284      8.842914
  C      -0.167926     -5.308800      7.016356
  C      -1.554072     -4.741810      6.704113
  C      -2.588104     -4.983328      7.820096
  C      -2.922584     -6.440793      8.161042
  C      -3.940661     -6.567426      9.270269
  C      -3.755417     -5.942263     10.512344
  C      -4.716864     -6.037211     11.515526
  C      -5.901063     -6.770039     11.320938
  C      -6.951290     -6.821975     12.359993
  C      -7.730129     -7.976015     12.549245
  C      -8.738745     -8.010025     13.510549
  C      -8.993237     -6.889339     14.303257
  C      -8.227211     -5.734210     14.128218
  C      -7.217228     -5.701431     13.167335
  C      -6.069300     -7.421251     10.089002
  C      -5.110728     -7.313482      9.084360
  H       0.303082     -2.565444      1.937532
  H      -0.197735     -0.999694      1.267415
  H      -0.472177     -2.474056      0.327987
  H      -1.809010     -1.581169      2.944713
  H      -3.937404     -1.879139      1.659960
  H      -3.004870     -2.142895      0.179975
  H      -2.063883      0.145803      0.311279
  H      -2.794887      0.384601      1.908399
  H      -5.264195      0.623010      2.148395
  H      -7.378413      1.335837      1.092535
  H      -6.961311      2.724133     -3.155345
  H      -9.085852      3.406894     -4.223230
  H     -11.267150      2.701855     -3.242233
  H     -11.294007      1.291995     -1.185671
  H      -9.168727      0.582834     -0.134590
  H      -5.563803      0.944641     -2.794572
  H      -3.442026      0.260832     -1.734168
  H      -7.247795     -3.418677      2.603369
  H      -5.972990     -2.173596      2.553774
  H      -7.437151     -1.923449      3.534017
  H      -5.493483     -2.505122      4.963716
  H      -7.626933     -4.700041      4.863070
  H      -7.763053     -3.137013      5.651770
  H      -5.863875     -3.709955      7.185591
  H      -5.682512     -5.274812      6.393687
  H      -8.000881     -6.699903      6.255191
  H      -9.688660     -7.664622      7.761284
  H      -9.998636     -8.863018      9.605951
  H     -11.635972     -9.888919     11.145480
  H     -12.926274     -8.466012     12.736657
  H     -12.563983     -5.998277     12.750127
  H     -10.957166     -4.967028     11.182615
  H      -8.799830     -4.638768     10.695536
  H      -7.149140     -3.640733      9.160764
  H       0.543955     -5.069290      6.214151
  H       0.200736     -4.848915      7.943773
  H      -0.167091     -6.395959      7.166831
  H      -1.444024     -3.652090      6.631180
  H      -2.207604     -4.477138      8.721879
  H      -3.516304     -4.461266      7.538846
  H      -1.999641     -6.975150      8.445105
  H      -3.325760     -6.952009      7.273288
  H      -2.841668     -5.375145     10.705671
  H      -4.540093     -5.549045     12.475714
  H      -7.533692     -8.861833     11.942756
  H      -9.334919     -8.914798     13.636319
  H      -9.789021     -6.913534     15.049252
  H      -8.424605     -4.849331     14.736114
  H      -6.642567     -4.785185     13.018457
  H      -6.990028     -7.972211      9.894312
  H      -5.287400     -7.802434      8.122710
  N      -2.990415     -2.436061      5.000091
  H      -2.985844     -1.538434      5.493115
